Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/ros/g16/l1.exe "/home/ros/tmp/Gau-1712083.inp" -scrdir="/home/ros/tmp/" Entering Link 1 = /home/ros/g16/l1.exe PID= 1712085. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 1-May-2024 ****************************************** %chk=gau.chk %mem=16GB %nprocshared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------ #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt ------------------------------------------------------------ 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,32=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2; 99/9=1/99; --------------------- remark line goes here --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 7.016 -4.836 2.521 C 6.6 -6.248 3.006 O 8.002 -4.978 1.45 N 5.084 -1.938 1.125 C 3.543 -3.552 1.924 C 4.529 -4.379 2.289 N 5.891 -4.006 2.081 C 6.162 -2.768 1.5 H 7.497 -4.301 3.34 H 7.493 -6.796 3.345 H 5.889 -6.16 3.842 H 6.127 -6.798 2.177 H 8.807 -5.482 1.776 C 3.857 -2.282 1.31 O 7.341 -2.386 1.327 N 2.796 -1.434 0.929 O 2.242 -3.915 2.142 H 3.016 -0.605 0.521 C 1.402 -1.834 1.171 C 1.206 -3.153 1.815 C -0.005 -3.62 2.09 C 0.278 -1.112 0.869 C -1.166 -2.857 1.771 C -1.04 -1.673 1.195 O 0.2 0.18 0.252 H -1.909 -1.119 0.965 C 1.406 0.803 -0.131 C 1.165 2.198 -0.734 H 1.908 0.166 -0.873 H 2.044 0.913 0.755 N 2.444 2.795 -1.112 H 0.683 2.824 0.03 H 0.519 2.105 -1.621 H 2.659 2.893 -2.076 H 4.284 -5.303 2.741 H -0.113 -4.565 2.551 H -2.127 -3.236 1.994 C 3.34 3.335 -0.124 N 3.097 3.101 1.107 N 4.492 4.137 -0.518 H 3.699 3.457 1.828 H 4.666 4.334 -1.492 H 5.11 4.554 0.184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5498 estimate D2E/DX2 ! ! R2 R(1,3) 1.4627 estimate D2E/DX2 ! ! R3 R(1,7) 1.4656 estimate D2E/DX2 ! ! R4 R(1,9) 1.0901 estimate D2E/DX2 ! ! R5 R(2,10) 1.1012 estimate D2E/DX2 ! ! R6 R(2,11) 1.101 estimate D2E/DX2 ! ! R7 R(2,12) 1.1016 estimate D2E/DX2 ! ! R8 R(3,13) 1.0041 estimate D2E/DX2 ! ! R9 R(4,8) 1.4112 estimate D2E/DX2 ! ! R10 R(4,14) 1.2877 estimate D2E/DX2 ! ! R11 R(5,6) 1.3377 estimate D2E/DX2 ! ! R12 R(5,14) 1.4452 estimate D2E/DX2 ! ! R13 R(5,17) 1.3682 estimate D2E/DX2 ! ! R14 R(6,7) 1.4274 estimate D2E/DX2 ! ! R15 R(6,35) 1.0574 estimate D2E/DX2 ! ! R16 R(7,8) 1.3941 estimate D2E/DX2 ! ! R17 R(8,15) 1.2514 estimate D2E/DX2 ! ! R18 R(14,16) 1.4107 estimate D2E/DX2 ! ! R19 R(16,18) 0.9498 estimate D2E/DX2 ! ! R20 R(16,19) 1.4703 estimate D2E/DX2 ! ! R21 R(17,20) 1.327 estimate D2E/DX2 ! ! R22 R(19,20) 1.4808 estimate D2E/DX2 ! ! R23 R(19,22) 1.3696 estimate D2E/DX2 ! ! R24 R(20,21) 1.3267 estimate D2E/DX2 ! ! R25 R(21,23) 1.4254 estimate D2E/DX2 ! ! R26 R(21,36) 1.057 estimate D2E/DX2 ! ! R27 R(22,24) 1.4691 estimate D2E/DX2 ! ! R28 R(22,25) 1.4339 estimate D2E/DX2 ! ! R29 R(23,24) 1.3227 estimate D2E/DX2 ! ! R30 R(23,37) 1.0568 estimate D2E/DX2 ! ! R31 R(24,26) 1.0559 estimate D2E/DX2 ! ! R32 R(25,27) 1.4104 estimate D2E/DX2 ! ! R33 R(27,28) 1.5387 estimate D2E/DX2 ! ! R34 R(27,29) 1.0992 estimate D2E/DX2 ! ! R35 R(27,30) 1.0973 estimate D2E/DX2 ! ! R36 R(28,31) 1.4612 estimate D2E/DX2 ! ! R37 R(28,32) 1.099 estimate D2E/DX2 ! ! R38 R(28,33) 1.1012 estimate D2E/DX2 ! ! R39 R(31,34) 0.9925 estimate D2E/DX2 ! ! R40 R(31,38) 1.4389 estimate D2E/DX2 ! ! R41 R(38,39) 1.2764 estimate D2E/DX2 ! ! R42 R(38,40) 1.4579 estimate D2E/DX2 ! ! R43 R(39,41) 1.0045 estimate D2E/DX2 ! ! R44 R(40,42) 1.0088 estimate D2E/DX2 ! ! R45 R(40,43) 1.024 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7615 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.8192 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.2962 estimate D2E/DX2 ! ! A4 A(3,1,7) 110.6459 estimate D2E/DX2 ! ! A5 A(3,1,9) 107.4768 estimate D2E/DX2 ! ! A6 A(7,1,9) 106.6368 estimate D2E/DX2 ! ! A7 A(1,2,10) 109.3928 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.7634 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.55 estimate D2E/DX2 ! ! A10 A(10,2,11) 109.251 estimate D2E/DX2 ! ! A11 A(10,2,12) 109.3542 estimate D2E/DX2 ! ! A12 A(11,2,12) 109.5148 estimate D2E/DX2 ! ! A13 A(1,3,13) 110.5745 estimate D2E/DX2 ! ! A14 A(8,4,14) 122.1799 estimate D2E/DX2 ! ! A15 A(6,5,14) 119.9392 estimate D2E/DX2 ! ! A16 A(6,5,17) 119.5649 estimate D2E/DX2 ! ! A17 A(14,5,17) 120.4952 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.1337 estimate D2E/DX2 ! ! A19 A(5,6,35) 119.0842 estimate D2E/DX2 ! ! A20 A(7,6,35) 120.7787 estimate D2E/DX2 ! ! A21 A(1,7,6) 122.7303 estimate D2E/DX2 ! ! A22 A(1,7,8) 118.6057 estimate D2E/DX2 ! ! A23 A(6,7,8) 118.5716 estimate D2E/DX2 ! ! A24 A(4,8,7) 118.9808 estimate D2E/DX2 ! ! A25 A(4,8,15) 120.2266 estimate D2E/DX2 ! ! A26 A(7,8,15) 120.7863 estimate D2E/DX2 ! ! A27 A(4,14,5) 120.1887 estimate D2E/DX2 ! ! A28 A(4,14,16) 121.1509 estimate D2E/DX2 ! ! A29 A(5,14,16) 118.6595 estimate D2E/DX2 ! ! A30 A(14,16,18) 117.8066 estimate D2E/DX2 ! ! A31 A(14,16,19) 120.3379 estimate D2E/DX2 ! ! A32 A(18,16,19) 121.8546 estimate D2E/DX2 ! ! A33 A(5,17,20) 123.42 estimate D2E/DX2 ! ! A34 A(16,19,20) 116.0646 estimate D2E/DX2 ! ! A35 A(16,19,22) 126.7531 estimate D2E/DX2 ! ! A36 A(20,19,22) 117.1814 estimate D2E/DX2 ! ! A37 A(17,20,19) 121.0181 estimate D2E/DX2 ! ! A38 A(17,20,21) 117.3491 estimate D2E/DX2 ! ! A39 A(19,20,21) 121.6327 estimate D2E/DX2 ! ! A40 A(20,21,23) 120.5732 estimate D2E/DX2 ! ! A41 A(20,21,36) 119.892 estimate D2E/DX2 ! ! A42 A(23,21,36) 119.5347 estimate D2E/DX2 ! ! A43 A(19,22,24) 119.0807 estimate D2E/DX2 ! ! A44 A(19,22,25) 127.9164 estimate D2E/DX2 ! ! A45 A(24,22,25) 113.0027 estimate D2E/DX2 ! ! A46 A(21,23,24) 119.9351 estimate D2E/DX2 ! ! A47 A(21,23,37) 120.0961 estimate D2E/DX2 ! ! A48 A(24,23,37) 119.9688 estimate D2E/DX2 ! ! A49 A(22,24,23) 121.5969 estimate D2E/DX2 ! ! A50 A(22,24,26) 119.3183 estimate D2E/DX2 ! ! A51 A(23,24,26) 119.0848 estimate D2E/DX2 ! ! A52 A(22,25,27) 117.9267 estimate D2E/DX2 ! ! A53 A(25,27,28) 111.8975 estimate D2E/DX2 ! ! A54 A(25,27,29) 108.5313 estimate D2E/DX2 ! ! A55 A(25,27,30) 108.7943 estimate D2E/DX2 ! ! A56 A(28,27,29) 109.4121 estimate D2E/DX2 ! ! A57 A(28,27,30) 108.4569 estimate D2E/DX2 ! ! A58 A(29,27,30) 109.7297 estimate D2E/DX2 ! ! A59 A(27,28,31) 109.5533 estimate D2E/DX2 ! ! A60 A(27,28,32) 108.2192 estimate D2E/DX2 ! ! A61 A(27,28,33) 109.3268 estimate D2E/DX2 ! ! A62 A(31,28,32) 109.3289 estimate D2E/DX2 ! ! A63 A(31,28,33) 109.8526 estimate D2E/DX2 ! ! A64 A(32,28,33) 110.533 estimate D2E/DX2 ! ! A65 A(28,31,34) 118.7637 estimate D2E/DX2 ! ! A66 A(28,31,38) 121.3817 estimate D2E/DX2 ! ! A67 A(34,31,38) 119.6657 estimate D2E/DX2 ! ! A68 A(31,38,39) 118.3498 estimate D2E/DX2 ! ! A69 A(31,38,40) 120.8572 estimate D2E/DX2 ! ! A70 A(39,38,40) 120.7917 estimate D2E/DX2 ! ! A71 A(38,39,41) 120.8764 estimate D2E/DX2 ! ! A72 A(38,40,42) 120.3059 estimate D2E/DX2 ! ! A73 A(38,40,43) 121.0385 estimate D2E/DX2 ! ! A74 A(42,40,43) 118.5711 estimate D2E/DX2 ! ! D1 D(3,1,2,10) 57.7687 estimate D2E/DX2 ! ! D2 D(3,1,2,11) 177.6295 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -62.0882 estimate D2E/DX2 ! ! D4 D(7,1,2,10) -178.3828 estimate D2E/DX2 ! ! D5 D(7,1,2,11) -58.522 estimate D2E/DX2 ! ! D6 D(7,1,2,12) 61.7603 estimate D2E/DX2 ! ! D7 D(9,1,2,10) -59.295 estimate D2E/DX2 ! ! D8 D(9,1,2,11) 60.5659 estimate D2E/DX2 ! ! D9 D(9,1,2,12) -179.1518 estimate D2E/DX2 ! ! D10 D(2,1,3,13) -58.9884 estimate D2E/DX2 ! ! D11 D(7,1,3,13) 175.2952 estimate D2E/DX2 ! ! D12 D(9,1,3,13) 59.23 estimate D2E/DX2 ! ! D13 D(2,1,7,6) 9.8847 estimate D2E/DX2 ! ! D14 D(2,1,7,8) -173.6635 estimate D2E/DX2 ! ! D15 D(3,1,7,6) 132.7072 estimate D2E/DX2 ! ! D16 D(3,1,7,8) -50.841 estimate D2E/DX2 ! ! D17 D(9,1,7,6) -110.7067 estimate D2E/DX2 ! ! D18 D(9,1,7,8) 65.7451 estimate D2E/DX2 ! ! D19 D(14,4,8,7) 0.4897 estimate D2E/DX2 ! ! D20 D(14,4,8,15) -178.6026 estimate D2E/DX2 ! ! D21 D(8,4,14,5) 0.2282 estimate D2E/DX2 ! ! D22 D(8,4,14,16) 179.878 estimate D2E/DX2 ! ! D23 D(14,5,6,7) 0.397 estimate D2E/DX2 ! ! D24 D(14,5,6,35) 179.7317 estimate D2E/DX2 ! ! D25 D(17,5,6,7) -179.2958 estimate D2E/DX2 ! ! D26 D(17,5,6,35) 0.0389 estimate D2E/DX2 ! ! D27 D(6,5,14,4) -0.6838 estimate D2E/DX2 ! ! D28 D(6,5,14,16) 179.6577 estimate D2E/DX2 ! ! D29 D(17,5,14,4) 179.0061 estimate D2E/DX2 ! ! D30 D(17,5,14,16) -0.6524 estimate D2E/DX2 ! ! D31 D(6,5,17,20) 179.7641 estimate D2E/DX2 ! ! D32 D(14,5,17,20) 0.073 estimate D2E/DX2 ! ! D33 D(5,6,7,1) 176.7637 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 0.3107 estimate D2E/DX2 ! ! D35 D(35,6,7,1) -2.5596 estimate D2E/DX2 ! ! D36 D(35,6,7,8) -179.0125 estimate D2E/DX2 ! ! D37 D(1,7,8,4) -177.3547 estimate D2E/DX2 ! ! D38 D(1,7,8,15) 1.7324 estimate D2E/DX2 ! ! D39 D(6,7,8,4) -0.7532 estimate D2E/DX2 ! ! D40 D(6,7,8,15) 178.3338 estimate D2E/DX2 ! ! D41 D(4,14,16,18) 0.7673 estimate D2E/DX2 ! ! D42 D(4,14,16,19) -178.8779 estimate D2E/DX2 ! ! D43 D(5,14,16,18) -179.5776 estimate D2E/DX2 ! ! D44 D(5,14,16,19) 0.7771 estimate D2E/DX2 ! ! D45 D(14,16,19,20) -0.3601 estimate D2E/DX2 ! ! D46 D(14,16,19,22) 179.2908 estimate D2E/DX2 ! ! D47 D(18,16,19,20) -179.9907 estimate D2E/DX2 ! ! D48 D(18,16,19,22) -0.3398 estimate D2E/DX2 ! ! D49 D(5,17,20,19) 0.3665 estimate D2E/DX2 ! ! D50 D(5,17,20,21) -179.5355 estimate D2E/DX2 ! ! D51 D(16,19,20,17) -0.219 estimate D2E/DX2 ! ! D52 D(16,19,20,21) 179.6787 estimate D2E/DX2 ! ! D53 D(22,19,20,17) -179.9046 estimate D2E/DX2 ! ! D54 D(22,19,20,21) -0.0069 estimate D2E/DX2 ! ! D55 D(16,19,22,24) -179.5897 estimate D2E/DX2 ! ! D56 D(16,19,22,25) 0.2276 estimate D2E/DX2 ! ! D57 D(20,19,22,24) 0.0578 estimate D2E/DX2 ! ! D58 D(20,19,22,25) 179.875 estimate D2E/DX2 ! ! D59 D(17,20,21,23) 179.8558 estimate D2E/DX2 ! ! D60 D(17,20,21,36) -0.0458 estimate D2E/DX2 ! ! D61 D(19,20,21,23) -0.0454 estimate D2E/DX2 ! ! D62 D(19,20,21,36) -179.9471 estimate D2E/DX2 ! ! D63 D(20,21,23,24) 0.0442 estimate D2E/DX2 ! ! D64 D(20,21,23,37) -179.9591 estimate D2E/DX2 ! ! D65 D(36,21,23,24) 179.9463 estimate D2E/DX2 ! ! D66 D(36,21,23,37) -0.057 estimate D2E/DX2 ! ! D67 D(19,22,24,23) -0.0609 estimate D2E/DX2 ! ! D68 D(19,22,24,26) 179.9185 estimate D2E/DX2 ! ! D69 D(25,22,24,23) -179.9043 estimate D2E/DX2 ! ! D70 D(25,22,24,26) 0.0751 estimate D2E/DX2 ! ! D71 D(19,22,25,27) 1.5008 estimate D2E/DX2 ! ! D72 D(24,22,25,27) -178.6727 estimate D2E/DX2 ! ! D73 D(21,23,24,22) 0.0089 estimate D2E/DX2 ! ! D74 D(21,23,24,26) -179.9706 estimate D2E/DX2 ! ! D75 D(37,23,24,22) -179.9878 estimate D2E/DX2 ! ! D76 D(37,23,24,26) 0.0328 estimate D2E/DX2 ! ! D77 D(22,25,27,28) -178.1084 estimate D2E/DX2 ! ! D78 D(22,25,27,29) 61.0594 estimate D2E/DX2 ! ! D79 D(22,25,27,30) -58.2925 estimate D2E/DX2 ! ! D80 D(25,27,28,31) -179.9883 estimate D2E/DX2 ! ! D81 D(25,27,28,32) 60.8885 estimate D2E/DX2 ! ! D82 D(25,27,28,33) -59.5593 estimate D2E/DX2 ! ! D83 D(29,27,28,31) -59.6686 estimate D2E/DX2 ! ! D84 D(29,27,28,32) -178.7918 estimate D2E/DX2 ! ! D85 D(29,27,28,33) 60.7605 estimate D2E/DX2 ! ! D86 D(30,27,28,31) 59.9982 estimate D2E/DX2 ! ! D87 D(30,27,28,32) -59.125 estimate D2E/DX2 ! ! D88 D(30,27,28,33) -179.5727 estimate D2E/DX2 ! ! D89 D(27,28,31,34) 109.4564 estimate D2E/DX2 ! ! D90 D(27,28,31,38) -75.5565 estimate D2E/DX2 ! ! D91 D(32,28,31,34) -132.1072 estimate D2E/DX2 ! ! D92 D(32,28,31,38) 42.8799 estimate D2E/DX2 ! ! D93 D(33,28,31,34) -10.652 estimate D2E/DX2 ! ! D94 D(33,28,31,38) 164.335 estimate D2E/DX2 ! ! D95 D(28,31,38,39) 10.6818 estimate D2E/DX2 ! ! D96 D(28,31,38,40) -168.9184 estimate D2E/DX2 ! ! D97 D(34,31,38,39) -174.3755 estimate D2E/DX2 ! ! D98 D(34,31,38,40) 6.0242 estimate D2E/DX2 ! ! D99 D(31,38,39,41) 179.8083 estimate D2E/DX2 ! ! D100 D(40,38,39,41) -0.5912 estimate D2E/DX2 ! ! D101 D(31,38,40,42) 0.9085 estimate D2E/DX2 ! ! D102 D(31,38,40,43) 177.5187 estimate D2E/DX2 ! ! D103 D(39,38,40,42) -178.682 estimate D2E/DX2 ! ! D104 D(39,38,40,43) -2.0717 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 233 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.016000 -4.836000 2.521000 2 6 0 6.600000 -6.248000 3.006000 3 8 0 8.002000 -4.978000 1.450000 4 7 0 5.084000 -1.938000 1.125000 5 6 0 3.543000 -3.552000 1.924000 6 6 0 4.529000 -4.379000 2.289000 7 7 0 5.891000 -4.006000 2.081000 8 6 0 6.162000 -2.768000 1.500000 9 1 0 7.497000 -4.301000 3.340000 10 1 0 7.493000 -6.796000 3.345000 11 1 0 5.889000 -6.160000 3.842000 12 1 0 6.127000 -6.798000 2.177000 13 1 0 8.807000 -5.482000 1.776000 14 6 0 3.857000 -2.282000 1.310000 15 8 0 7.341000 -2.386000 1.327000 16 7 0 2.796000 -1.434000 0.929000 17 8 0 2.242000 -3.915000 2.142000 18 1 0 3.016000 -0.605000 0.521000 19 6 0 1.402000 -1.834000 1.171000 20 6 0 1.206000 -3.153000 1.815000 21 6 0 -0.005000 -3.620000 2.090000 22 6 0 0.278000 -1.112000 0.869000 23 6 0 -1.166000 -2.857000 1.771000 24 6 0 -1.040000 -1.673000 1.195000 25 8 0 0.200000 0.180000 0.252000 26 1 0 -1.909000 -1.119000 0.965000 27 6 0 1.406000 0.803000 -0.131000 28 6 0 1.165000 2.198000 -0.734000 29 1 0 1.908000 0.166000 -0.873000 30 1 0 2.044000 0.913000 0.755000 31 7 0 2.444000 2.795000 -1.112000 32 1 0 0.683000 2.824000 0.030000 33 1 0 0.519000 2.105000 -1.621000 34 1 0 2.659000 2.893000 -2.076000 35 1 0 4.284000 -5.303000 2.741000 36 1 0 -0.113000 -4.565000 2.551000 37 1 0 -2.127000 -3.236000 1.994000 38 6 0 3.340000 3.335000 -0.124000 39 7 0 3.097000 3.101000 1.107000 40 7 0 4.492000 4.137000 -0.518000 41 1 0 3.699000 3.457000 1.828000 42 1 0 4.666000 4.334000 -1.492000 43 1 0 5.110000 4.554000 0.184000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549847 0.000000 3 O 1.462669 2.449416 0.000000 4 N 3.752312 4.940902 4.226340 0.000000 5 C 3.750572 4.217154 4.705405 2.370249 0.000000 6 C 2.539260 2.880328 3.622768 2.760689 1.337666 7 N 1.465648 2.526830 2.408167 2.416983 2.396637 8 C 2.459346 3.817104 2.876143 1.411244 2.766513 9 H 1.090113 2.169556 2.070134 4.038881 4.266166 10 H 2.179015 1.101215 2.674926 5.859338 5.305212 11 H 2.183608 1.100982 3.403463 5.084820 3.998013 12 H 2.181307 1.101576 2.712297 5.080763 4.156631 13 H 2.044510 2.640171 1.004150 5.181165 5.608609 14 C 4.238952 5.111714 4.946619 1.287668 1.445162 15 O 2.744770 4.275882 2.677782 2.309882 4.017558 16 N 5.649466 6.477572 6.319321 2.351037 2.456412 17 O 4.876777 5.018122 5.898002 3.608294 1.368172 18 H 6.156408 7.131881 6.696743 2.533442 3.306198 19 C 6.507803 7.061857 7.315913 3.683756 2.846474 20 C 6.089912 6.331883 7.046238 4.122039 2.373321 21 C 7.138547 7.167389 8.146522 5.445941 3.552532 22 C 7.873876 8.420983 8.657003 4.883180 4.210327 23 C 8.451276 8.563578 9.415620 6.350148 4.762469 24 C 8.755683 9.087351 9.630463 6.130131 5.006593 25 O 8.761648 9.479647 9.429283 5.394581 5.281956 26 H 9.792489 10.142751 10.646832 7.042614 6.046774 27 C 8.384720 9.302419 8.912168 4.755870 5.268379 28 C 9.711147 10.717357 10.149355 5.993408 6.766265 29 H 7.913969 8.843127 8.306257 4.301836 4.931527 30 H 7.803239 8.780892 8.407418 4.184101 4.852812 31 N 9.609060 10.770613 9.893166 5.863025 7.121061 32 H 10.246344 11.232482 10.791449 6.576053 7.240180 33 H 10.370374 11.320791 10.751522 6.687719 7.328932 34 H 9.992662 11.176587 10.145588 6.282164 7.636719 35 H 2.780344 2.515374 3.949156 3.817680 2.069437 36 H 7.134212 6.935696 8.199756 5.995283 3.845209 37 H 9.296891 9.287455 10.292091 7.378244 5.679230 38 C 9.342068 10.595206 9.660108 5.692633 7.187926 39 N 8.964035 10.162727 9.457638 5.416642 6.717798 40 N 9.804123 11.167384 9.963752 6.321039 8.123096 41 H 8.958604 10.197574 9.476704 5.614130 7.011393 42 H 10.281808 11.659806 10.319768 6.808920 8.667132 43 H 9.862378 11.263525 10.041187 6.559895 8.437436 6 7 8 9 10 6 C 0.000000 7 N 1.427388 0.000000 8 C 2.425805 1.394147 0.000000 9 H 3.149557 2.061878 2.741881 0.000000 10 H 3.967659 3.456617 4.626053 2.495008 0.000000 11 H 2.726421 2.782237 4.131000 2.508695 1.795639 12 H 2.901329 2.803601 4.086619 3.076439 1.797271 13 H 4.447591 3.282477 3.799736 2.357320 2.432068 14 C 2.409862 2.775567 2.363328 4.631076 6.143119 15 O 3.578385 2.301177 1.251357 2.782756 4.852167 16 N 3.677759 4.185847 3.665454 6.010991 7.526613 17 O 2.338220 3.650644 4.134510 5.403631 6.109040 18 H 4.433742 4.718689 3.941361 6.456511 8.145366 19 C 4.183907 5.069202 4.861913 6.923848 8.151564 20 C 3.573525 4.769443 4.980902 6.574208 7.425545 21 C 4.601395 5.908629 6.253470 7.635854 8.239054 22 C 5.546232 6.430393 6.145076 8.269796 9.512868 23 C 5.917587 7.156644 7.333549 8.921573 9.642172 24 C 6.287530 7.366590 7.291149 9.186282 10.182324 25 O 6.608638 7.297624 6.767101 9.102819 10.555523 26 H 7.336785 8.391676 8.255087 10.209730 11.237897 27 C 6.516337 6.937914 6.166988 8.671732 10.338227 28 C 7.981977 8.291497 7.390664 9.946291 11.729188 29 H 6.125758 6.480431 5.686475 8.303034 9.871838 30 H 6.044307 6.383905 5.573393 7.975163 9.789197 31 N 8.208551 8.266236 7.182829 9.782961 11.719408 32 H 8.472190 8.830559 7.965601 10.399631 12.243763 33 H 8.567990 8.939100 8.082711 10.693028 12.350127 34 H 8.685166 8.678864 7.556832 10.222179 12.109150 35 H 1.057405 2.168008 3.390161 3.418505 3.590480 36 H 4.653107 6.048256 6.611311 7.655346 7.966118 37 H 6.759868 8.055358 8.316885 9.775854 10.346168 38 C 8.169583 8.078360 6.917201 9.358870 11.485579 39 N 7.707019 7.698348 6.632785 8.895836 11.058213 40 N 8.966765 8.661435 7.385137 9.752642 11.977448 41 H 7.893308 7.782367 6.702580 8.769123 11.037198 42 H 9.499005 9.155466 7.850381 10.292036 12.460554 43 H 9.196036 8.802396 7.513338 9.698924 12.020529 11 12 13 14 15 11 H 0.000000 12 H 1.798864 0.000000 13 H 3.639061 3.012484 0.000000 14 C 5.057562 5.128240 5.912669 0.000000 15 O 4.761996 4.654250 3.454848 3.485593 0.000000 16 N 6.355100 6.436269 7.296289 1.410669 4.660658 17 O 4.607671 4.837989 6.759339 2.442773 5.385338 18 H 7.081045 7.125581 7.674362 2.035223 4.746285 19 C 6.780980 6.926684 8.276953 2.499410 5.966637 20 C 5.922944 6.134599 7.949903 2.835748 6.201988 21 C 6.652845 6.907147 9.012047 4.160972 7.487900 22 C 8.111988 8.261493 9.626183 3.791124 7.191579 23 C 8.060513 8.299649 10.312680 5.076778 8.531590 24 C 8.668957 8.865429 10.573999 4.936063 8.412310 25 O 9.243832 9.355610 10.414474 4.533702 7.663802 26 H 9.720988 9.914499 11.598541 5.892228 9.343384 27 C 9.185063 9.240666 9.895083 4.195367 6.893454 28 C 10.635418 10.678173 11.121271 5.612058 7.962647 29 H 8.837299 8.694812 9.301253 3.815337 6.392980 30 H 8.622118 8.840390 9.363580 3.715241 6.266482 31 N 10.798248 10.789238 10.832222 5.799878 7.534726 32 H 11.061014 11.261866 11.748937 6.146862 8.553086 33 H 11.269050 11.186504 11.738532 6.243298 8.683287 34 H 11.287712 11.136899 11.080453 6.299272 7.833861 35 H 2.126658 2.439215 4.628260 3.369945 4.455730 36 H 6.343084 6.638054 9.000440 4.744794 7.861828 37 H 8.730472 8.991654 11.164425 6.098051 9.529450 38 C 10.601018 10.758237 10.546923 5.820166 7.130445 39 N 10.051946 10.407497 10.330515 5.440174 6.940253 40 N 11.268958 11.380267 10.789199 6.704355 7.353255 41 H 10.066727 10.544288 10.295634 5.764496 6.903319 42 H 11.835173 11.811753 11.143678 7.230293 7.762782 43 H 11.348022 11.570404 10.813120 7.040510 7.378849 16 17 18 19 20 16 N 0.000000 17 O 2.816673 0.000000 18 H 0.949792 3.766008 0.000000 19 C 1.470306 2.445200 2.130243 0.000000 20 C 2.503609 1.326977 3.382727 1.480849 0.000000 21 C 3.737930 2.266878 4.547354 2.452347 1.326738 22 C 2.539214 3.651662 2.806207 1.369622 2.433471 23 C 4.293173 3.587683 4.911530 2.828631 2.390802 24 C 3.852632 4.085939 4.248063 2.447419 2.760311 25 O 3.130901 4.950847 2.935718 2.519040 3.816267 26 H 4.715670 5.141376 4.971615 3.393580 3.816134 27 C 2.838991 5.303296 2.235994 2.940916 4.413259 28 C 4.314760 6.841058 3.585810 4.465671 5.927249 29 H 2.568219 5.084913 1.940449 2.904130 4.328269 30 H 2.470666 5.027182 1.817653 2.851531 4.284647 31 N 4.708930 7.460122 3.814954 5.265500 6.743788 32 H 4.837720 7.232230 4.176363 4.849310 6.259735 33 H 4.920544 7.305429 4.262308 4.908225 6.318594 34 H 5.269888 8.019618 4.371254 5.870910 7.335203 35 H 4.524008 2.540691 5.348591 4.775436 3.867048 36 H 4.571250 2.477056 5.439958 3.414379 2.067656 37 H 5.349519 4.423924 5.961740 3.885457 3.338835 38 C 4.914072 7.674820 4.005571 5.670223 7.099847 39 N 4.548462 7.143284 3.752918 5.218366 6.571884 40 N 6.000522 8.773415 5.073920 6.932075 8.329753 41 H 5.054255 7.521159 4.321410 5.805389 7.064511 42 H 6.529009 9.334224 5.582866 7.469236 8.886114 43 H 6.462644 9.153314 5.577964 7.451844 8.791998 21 22 23 24 25 21 C 0.000000 22 C 2.803746 0.000000 23 C 1.425430 2.437984 0.000000 24 C 2.379718 1.469054 1.322690 0.000000 25 O 4.226141 1.433889 3.660148 2.420838 0.000000 26 H 3.338539 2.189117 2.054831 1.055925 2.577528 27 C 5.146522 2.437131 4.860904 3.724482 1.410409 28 C 6.572138 3.783184 6.104229 4.854658 2.444534 29 H 5.174238 2.706427 5.057543 4.043420 2.045259 30 H 5.150603 2.689308 5.054627 4.048710 2.047104 31 N 7.576452 4.886775 7.299924 6.117477 3.705976 32 H 6.800153 4.044755 6.222832 4.954691 2.696907 33 H 6.842640 4.075202 6.242302 4.963227 2.704721 34 H 8.177507 5.512006 7.905222 6.725355 4.338967 35 H 4.653151 6.092364 6.051968 6.626612 7.275814 36 H 1.056982 3.860727 2.152783 3.325918 5.281893 37 H 2.158600 3.400151 1.056831 2.064689 4.485371 38 C 8.028876 5.489782 7.888975 6.782641 4.467102 39 N 7.467298 5.074719 7.356074 6.317720 4.201889 40 N 9.337865 6.872668 9.282700 8.203261 5.888295 41 H 7.992008 5.787805 7.971077 7.012539 5.046336 42 H 9.895205 7.381584 9.816816 8.709906 6.343690 43 H 9.829056 7.478035 9.840207 8.810230 6.576063 26 27 28 29 30 26 H 0.000000 27 C 3.985539 0.000000 28 C 4.831001 1.538738 0.000000 29 H 4.427071 1.099244 2.168039 0.000000 30 H 4.449644 1.097333 2.154295 1.796354 0.000000 31 N 6.211436 2.451095 1.461210 2.693707 2.680972 32 H 4.810399 2.152462 1.099043 3.062841 2.455579 33 H 4.793408 2.168426 1.101242 2.499709 3.064615 34 H 6.797827 3.117873 2.125094 3.073717 3.509015 35 H 7.682010 7.335837 8.835654 6.972541 6.899308 36 H 4.197133 6.189985 7.626446 6.179853 6.155221 37 H 2.363907 5.771589 6.914304 6.006207 6.012201 38 C 6.969651 3.186131 2.528931 3.557272 2.884153 39 N 6.548939 3.110133 2.817324 3.734748 2.453580 40 N 8.414133 4.559465 3.856852 4.750992 4.243514 41 H 7.289322 4.017368 3.817078 4.618849 3.219051 42 H 8.888345 4.994785 4.170619 5.036065 4.860775 43 H 9.058656 5.280989 4.685775 5.533949 4.794088 31 32 33 34 35 31 N 0.000000 32 H 2.099077 0.000000 33 H 2.107322 1.808220 0.000000 34 H 0.992535 2.888697 2.325418 0.000000 35 H 9.154715 9.293269 9.385134 9.644611 0.000000 36 H 8.609612 7.847699 7.892649 9.204069 4.462550 37 H 8.180112 6.962542 6.971070 8.776978 6.777272 38 C 1.438944 2.710071 3.422273 2.114102 9.149558 39 N 2.333239 2.657829 3.883308 3.219720 8.643271 40 N 2.519544 4.066049 4.596777 2.708282 9.988891 41 H 3.264486 3.567877 4.882203 4.079327 8.826856 42 H 2.729506 4.523370 4.709850 2.538816 10.532615 43 H 3.446919 4.755517 5.507532 3.724771 10.216701 36 37 38 39 40 36 H 0.000000 37 H 2.476426 0.000000 38 C 9.027117 8.806364 0.000000 39 N 8.435449 8.260419 1.276388 0.000000 40 N 10.312594 10.221665 1.457925 2.379064 0.000000 41 H 8.911036 8.875026 1.988484 1.004480 2.568066 42 H 10.880114 10.751834 2.151209 3.276713 1.008841 43 H 10.772120 10.785841 2.171111 2.648642 1.024020 41 42 43 41 H 0.000000 42 H 3.567439 0.000000 43 H 2.428388 1.747716 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -4.987601 -1.227328 0.241573 2 6 0 -6.019807 -0.071237 0.246849 3 8 0 -5.342353 -2.169890 -0.819147 4 7 0 -1.256591 -1.324299 -0.145738 5 6 0 -1.927694 0.936391 0.092968 6 6 0 -3.217987 0.592395 0.171458 7 7 0 -3.599531 -0.780825 0.093177 8 6 0 -2.601651 -1.742476 -0.058837 9 1 0 -5.043195 -1.764208 1.188682 10 1 0 -7.030523 -0.484113 0.390591 11 1 0 -5.792757 0.626817 1.067416 12 1 0 -5.977771 0.464851 -0.714563 13 1 0 -6.266976 -2.533437 -0.673468 14 6 0 -0.918571 -0.083527 -0.080037 15 8 0 -2.886737 -2.960200 -0.100901 16 7 0 0.433284 0.310098 -0.166843 17 8 0 -1.573823 2.254877 0.183875 18 1 0 1.085835 -0.369562 -0.286613 19 6 0 0.801360 1.729940 -0.065026 20 6 0 -0.318647 2.680771 0.120498 21 6 0 -0.111700 3.986534 0.231818 22 6 0 2.065380 2.254689 -0.117515 23 6 0 1.209578 4.518523 0.176463 24 6 0 2.241343 3.707409 0.011954 25 8 0 3.304451 1.552984 -0.285887 26 1 0 3.214303 4.115860 -0.026679 27 6 0 3.253820 0.152984 -0.449262 28 6 0 4.659155 -0.461760 -0.571073 29 1 0 2.676611 -0.072142 -1.357273 30 1 0 2.756634 -0.287142 0.424372 31 7 0 4.547043 -1.909050 -0.738152 32 1 0 5.210832 -0.244041 0.354209 33 1 0 5.174477 -0.023766 -1.440175 34 1 0 4.770686 -2.306821 -1.619564 35 1 0 -3.944684 1.349287 0.302344 36 1 0 -0.931526 4.640395 0.364331 37 1 0 1.365808 5.559847 0.266614 38 6 0 4.225550 -2.768610 0.370161 39 7 0 3.836192 -2.231560 1.460640 40 7 0 4.349689 -4.216590 0.254024 41 1 0 3.599241 -2.795705 2.257242 42 1 0 4.677066 -4.632202 -0.604959 43 1 0 4.157865 -4.828683 1.052249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2647638 0.1280973 0.0887834 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2154.5965089122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.19D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1204.53184676 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0030 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62704 -20.58901 -20.56276 -20.49671 -15.63159 Alpha occ. eigenvalues -- -15.61031 -15.58499 -15.58184 -15.55352 -15.50604 Alpha occ. eigenvalues -- -11.37195 -11.36406 -11.36025 -11.34424 -11.32175 Alpha occ. eigenvalues -- -11.32056 -11.32049 -11.31476 -11.30710 -11.27673 Alpha occ. eigenvalues -- -11.27077 -11.25008 -11.23642 -11.23209 -11.22553 Alpha occ. eigenvalues -- -1.47236 -1.38804 -1.37280 -1.33294 -1.28887 Alpha occ. eigenvalues -- -1.27176 -1.25666 -1.19826 -1.17627 -1.15222 Alpha occ. eigenvalues -- -1.11988 -1.08612 -1.03146 -1.02716 -1.00512 Alpha occ. eigenvalues -- -0.98395 -0.92781 -0.89102 -0.87380 -0.86217 Alpha occ. eigenvalues -- -0.83301 -0.80349 -0.79531 -0.76943 -0.74918 Alpha occ. eigenvalues -- -0.72095 -0.71717 -0.70754 -0.69989 -0.69481 Alpha occ. eigenvalues -- -0.68912 -0.67281 -0.66691 -0.66074 -0.64961 Alpha occ. eigenvalues -- -0.63995 -0.62985 -0.62815 -0.61052 -0.60402 Alpha occ. eigenvalues -- -0.59517 -0.59229 -0.57852 -0.57119 -0.56820 Alpha occ. eigenvalues -- -0.55794 -0.55420 -0.54052 -0.53461 -0.52848 Alpha occ. eigenvalues -- -0.51752 -0.50796 -0.50168 -0.48601 -0.46617 Alpha occ. eigenvalues -- -0.45790 -0.44449 -0.42684 -0.41189 -0.40225 Alpha occ. eigenvalues -- -0.40144 -0.39626 -0.34523 -0.34297 -0.30761 Alpha occ. eigenvalues -- -0.29671 Alpha virt. eigenvalues -- 0.09886 0.14157 0.15219 0.19477 0.19707 Alpha virt. eigenvalues -- 0.20765 0.22795 0.23278 0.24275 0.24803 Alpha virt. eigenvalues -- 0.26601 0.27030 0.27305 0.28340 0.28580 Alpha virt. eigenvalues -- 0.29091 0.29556 0.30762 0.30831 0.31252 Alpha virt. eigenvalues -- 0.32417 0.32844 0.33047 0.34091 0.34509 Alpha virt. eigenvalues -- 0.35867 0.37041 0.38138 0.39446 0.40035 Alpha virt. eigenvalues -- 0.40572 0.41224 0.42276 0.43798 0.44301 Alpha virt. eigenvalues -- 0.45204 0.46055 0.48649 0.49681 0.50315 Alpha virt. eigenvalues -- 0.52283 0.52984 0.55106 0.55604 0.56877 Alpha virt. eigenvalues -- 0.57353 0.60044 0.60341 0.62281 0.67069 Alpha virt. eigenvalues -- 0.68521 0.69604 0.69822 0.72337 0.73224 Alpha virt. eigenvalues -- 0.73759 0.74151 0.75574 0.76221 0.76633 Alpha virt. eigenvalues -- 0.76726 0.78353 0.79051 0.79683 0.80544 Alpha virt. eigenvalues -- 0.81062 0.81484 0.81736 0.82239 0.82783 Alpha virt. eigenvalues -- 0.83212 0.83303 0.83778 0.85109 0.86459 Alpha virt. eigenvalues -- 0.87273 0.87517 0.88361 0.89689 0.90681 Alpha virt. eigenvalues -- 0.90818 0.91364 0.92423 0.93353 0.94083 Alpha virt. eigenvalues -- 0.95668 0.97600 0.98244 0.98768 1.01060 Alpha virt. eigenvalues -- 1.01109 1.02105 1.03210 1.03266 1.05444 Alpha virt. eigenvalues -- 1.06003 1.06730 1.07633 1.08236 1.10060 Alpha virt. eigenvalues -- 1.10736 1.11032 1.11460 1.12524 1.12974 Alpha virt. eigenvalues -- 1.13591 1.14432 1.15018 1.15968 1.16177 Alpha virt. eigenvalues -- 1.16701 1.17055 1.17535 1.17916 1.18224 Alpha virt. eigenvalues -- 1.18437 1.19579 1.20083 1.20566 1.21051 Alpha virt. eigenvalues -- 1.21841 1.22968 1.24571 1.25402 1.26299 Alpha virt. eigenvalues -- 1.26666 1.26752 1.28839 1.29960 1.30429 Alpha virt. eigenvalues -- 1.32216 1.32667 1.35070 1.35650 1.37201 Alpha virt. eigenvalues -- 1.38385 1.39364 1.41099 1.41377 1.42030 Alpha virt. eigenvalues -- 1.43577 1.44754 1.45179 1.46451 1.47579 Alpha virt. eigenvalues -- 1.47927 1.49343 1.50343 1.52521 1.53460 Alpha virt. eigenvalues -- 1.53686 1.56198 1.56602 1.57119 1.60608 Alpha virt. eigenvalues -- 1.62972 1.63823 1.65654 1.66732 1.67121 Alpha virt. eigenvalues -- 1.67548 1.68067 1.69554 1.70205 1.70949 Alpha virt. eigenvalues -- 1.71987 1.72057 1.73904 1.74336 1.76258 Alpha virt. eigenvalues -- 1.77238 1.78225 1.80101 1.81864 1.84201 Alpha virt. eigenvalues -- 1.86501 1.89007 1.90596 1.91139 1.94047 Alpha virt. eigenvalues -- 1.95711 1.96205 1.96450 1.99313 2.01108 Alpha virt. eigenvalues -- 2.02149 2.03868 2.05026 2.06078 2.06562 Alpha virt. eigenvalues -- 2.06956 2.07535 2.09019 2.11624 2.12182 Alpha virt. eigenvalues -- 2.13433 2.14177 2.15126 2.15331 2.16289 Alpha virt. eigenvalues -- 2.16986 2.17820 2.18655 2.19571 2.20778 Alpha virt. eigenvalues -- 2.22830 2.23132 2.24765 2.25129 2.25896 Alpha virt. eigenvalues -- 2.28090 2.28653 2.29089 2.29801 2.30396 Alpha virt. eigenvalues -- 2.32709 2.34085 2.34585 2.35194 2.35859 Alpha virt. eigenvalues -- 2.39149 2.39676 2.41048 2.41897 2.43638 Alpha virt. eigenvalues -- 2.45155 2.47214 2.48085 2.48443 2.49646 Alpha virt. eigenvalues -- 2.50988 2.52097 2.52593 2.54451 2.56071 Alpha virt. eigenvalues -- 2.56763 2.58354 2.60058 2.60359 2.62884 Alpha virt. eigenvalues -- 2.63328 2.64394 2.65036 2.65609 2.67869 Alpha virt. eigenvalues -- 2.70626 2.70718 2.72194 2.73428 2.74520 Alpha virt. eigenvalues -- 2.75582 2.76647 2.77548 2.78855 2.80394 Alpha virt. eigenvalues -- 2.82118 2.84011 2.85170 2.86197 2.87361 Alpha virt. eigenvalues -- 2.91332 2.92474 2.94231 2.95406 2.96297 Alpha virt. eigenvalues -- 2.97948 3.00087 3.01635 3.02074 3.03019 Alpha virt. eigenvalues -- 3.04218 3.04848 3.05310 3.05714 3.06994 Alpha virt. eigenvalues -- 3.10777 3.12211 3.13290 3.14432 3.17839 Alpha virt. eigenvalues -- 3.20423 3.26178 3.27285 3.31126 3.34744 Alpha virt. eigenvalues -- 3.36073 3.37472 3.38764 3.43299 3.48394 Alpha virt. eigenvalues -- 3.53061 3.61221 3.76369 3.86467 3.91846 Alpha virt. eigenvalues -- 4.18172 4.18693 4.36901 4.38798 4.43777 Alpha virt. eigenvalues -- 4.46691 4.48604 4.52552 4.55207 4.56488 Alpha virt. eigenvalues -- 4.63324 4.63947 4.65401 4.69452 4.71195 Alpha virt. eigenvalues -- 4.75584 4.77061 4.83814 4.90278 4.91441 Alpha virt. eigenvalues -- 4.96052 5.03959 5.10540 5.19427 5.45749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.490397 0.360307 0.227997 0.002851 0.001052 -0.029772 2 C 0.360307 5.206236 -0.048106 -0.000045 -0.000095 -0.010200 3 O 0.227997 -0.048106 8.391228 -0.000177 -0.000027 0.001054 4 N 0.002851 -0.000045 -0.000177 7.131573 -0.045720 -0.023401 5 C 0.001052 -0.000095 -0.000027 -0.045720 4.662138 0.686853 6 C -0.029772 -0.010200 0.001054 -0.023401 0.686853 4.772723 7 N 0.202675 -0.042867 -0.038618 -0.112331 -0.030115 0.259588 8 C -0.017015 0.002993 -0.002000 0.389623 -0.005734 -0.037752 9 H 0.429770 -0.058173 -0.043396 -0.000061 -0.000205 0.003051 10 H -0.029404 0.389703 -0.000613 0.000001 0.000011 0.000408 11 H -0.036092 0.369612 0.003302 0.000001 0.000066 -0.003174 12 H -0.029710 0.376248 0.000741 -0.000004 -0.000274 -0.000546 13 H -0.017212 -0.002495 0.249446 0.000007 0.000001 -0.000079 14 C 0.000186 -0.000040 0.000010 0.521880 0.366510 -0.064351 15 O 0.012157 0.000290 -0.009785 -0.077106 0.000289 0.001244 16 N 0.000005 -0.000000 -0.000000 -0.085252 -0.072060 0.002923 17 O -0.000017 -0.000001 0.000000 0.003371 0.201123 -0.048839 18 H -0.000000 0.000000 -0.000000 0.007626 0.004661 -0.000045 19 C -0.000000 0.000000 0.000000 0.001164 0.003477 0.000745 20 C 0.000000 -0.000000 -0.000000 0.000089 -0.029162 0.000808 21 C -0.000000 -0.000000 0.000000 0.000001 0.001195 -0.000313 22 C -0.000000 0.000000 -0.000000 -0.000028 0.000175 0.000007 23 C 0.000000 0.000000 -0.000000 -0.000000 -0.000012 0.000004 24 C -0.000000 -0.000000 0.000000 0.000000 0.000025 -0.000000 25 O 0.000000 -0.000000 -0.000000 0.000000 -0.000006 -0.000000 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 -0.000000 -0.000000 -0.000063 -0.000051 -0.000000 28 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 -0.000020 -0.000006 0.000000 30 H 0.000000 -0.000000 0.000000 -0.000044 -0.000024 -0.000000 31 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -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 -0.003168 -0.001108 0.000049 -0.000438 -0.027426 0.376985 36 H -0.000000 -0.000000 0.000000 -0.000000 0.000203 0.000001 37 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 N -0.000000 0.000000 -0.000000 -0.000001 0.000000 -0.000000 40 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 43 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C 0.202675 -0.017015 0.429770 -0.029404 -0.036092 -0.029710 2 C -0.042867 0.002993 -0.058173 0.389703 0.369612 0.376248 3 O -0.038618 -0.002000 -0.043396 -0.000613 0.003302 0.000741 4 N -0.112331 0.389623 -0.000061 0.000001 0.000001 -0.000004 5 C -0.030115 -0.005734 -0.000205 0.000011 0.000066 -0.000274 6 C 0.259588 -0.037752 0.003051 0.000408 -0.003174 -0.000546 7 N 7.524005 0.231807 -0.063538 0.002998 0.000306 -0.002404 8 C 0.231807 3.892645 -0.003128 -0.000021 -0.000142 -0.000190 9 H -0.063538 -0.003128 0.546645 -0.002146 0.000329 0.004192 10 H 0.002998 -0.000021 -0.002146 0.496112 -0.021749 -0.020858 11 H 0.000306 -0.000142 0.000329 -0.021749 0.548980 -0.026057 12 H -0.002404 -0.000190 0.004192 -0.020858 -0.026057 0.506165 13 H 0.004106 0.000187 -0.000918 0.002021 0.000031 -0.000087 14 C -0.002542 -0.041778 0.000045 -0.000000 -0.000006 0.000005 15 O -0.102771 0.599910 0.002155 0.000002 0.000005 -0.000007 16 N -0.000198 0.002000 -0.000000 -0.000000 0.000000 0.000000 17 O 0.001528 0.000187 -0.000000 -0.000000 -0.000003 0.000001 18 H 0.000029 -0.000112 0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000010 -0.000019 0.000000 -0.000000 0.000000 0.000000 20 C 0.000006 0.000022 -0.000000 0.000000 -0.000000 -0.000000 21 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 O -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 33 H 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 -0.031135 0.000506 0.000230 0.000133 -0.000728 0.000164 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 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 39 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 40 N 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.017212 0.000186 0.012157 0.000005 -0.000017 -0.000000 2 C -0.002495 -0.000040 0.000290 -0.000000 -0.000001 0.000000 3 O 0.249446 0.000010 -0.009785 -0.000000 0.000000 -0.000000 4 N 0.000007 0.521880 -0.077106 -0.085252 0.003371 0.007626 5 C 0.000001 0.366510 0.000289 -0.072060 0.201123 0.004661 6 C -0.000079 -0.064351 0.001244 0.002923 -0.048839 -0.000045 7 N 0.004106 -0.002542 -0.102771 -0.000198 0.001528 0.000029 8 C 0.000187 -0.041778 0.599910 0.002000 0.000187 -0.000112 9 H -0.000918 0.000045 0.002155 -0.000000 -0.000000 0.000000 10 H 0.002021 -0.000000 0.000002 -0.000000 -0.000000 -0.000000 11 H 0.000031 -0.000006 0.000005 0.000000 -0.000003 -0.000000 12 H -0.000087 0.000005 -0.000007 0.000000 0.000001 -0.000000 13 H 0.327819 -0.000001 0.000562 0.000000 -0.000000 -0.000000 14 C -0.000001 4.263594 0.000591 0.300090 -0.032746 -0.011092 15 O 0.000562 0.000591 8.199064 -0.000008 0.000000 -0.000013 16 N 0.000000 0.300090 -0.000008 7.436389 -0.009718 0.311820 17 O -0.000000 -0.032746 0.000000 -0.009718 8.467474 -0.000371 18 H -0.000000 -0.011092 -0.000013 0.311820 -0.000371 0.267398 19 C -0.000000 -0.034503 0.000000 0.197228 -0.041062 -0.013440 20 C 0.000000 -0.001081 -0.000000 -0.039403 0.223097 0.001037 21 C -0.000000 0.000501 -0.000000 0.003995 -0.055677 -0.000025 22 C -0.000000 0.001174 -0.000000 -0.057682 0.003099 -0.002104 23 C 0.000000 -0.000015 -0.000000 -0.000159 0.002260 -0.000002 24 C -0.000000 -0.000067 0.000000 0.003203 0.000151 -0.000001 25 O 0.000000 -0.000035 0.000000 -0.001357 -0.000004 -0.001450 26 H 0.000000 0.000001 -0.000000 -0.000038 0.000001 -0.000000 27 C 0.000000 0.000696 0.000000 -0.016798 0.000000 0.006067 28 C 0.000000 -0.000010 0.000000 0.000430 -0.000000 -0.000389 29 H 0.000000 0.000122 0.000000 -0.004347 0.000001 0.001296 30 H -0.000000 0.000323 0.000000 -0.004398 0.000001 0.003817 31 N -0.000000 0.000000 -0.000000 -0.000045 0.000000 0.000155 32 H -0.000000 0.000000 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0.001195 0.000175 -0.000012 0.000025 6 C 0.000745 0.000808 -0.000313 0.000007 0.000004 -0.000000 7 N -0.000010 0.000006 0.000002 -0.000000 -0.000000 0.000000 8 C -0.000019 0.000022 -0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 C -0.034503 -0.001081 0.000501 0.001174 -0.000015 -0.000067 15 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 N 0.197228 -0.039403 0.003995 -0.057682 -0.000159 0.003203 17 O -0.041062 0.223097 -0.055677 0.003099 0.002260 0.000151 18 H -0.013440 0.001037 -0.000025 -0.002104 -0.000002 -0.000001 19 C 4.809624 0.453566 -0.048506 0.529589 -0.019973 -0.058426 20 C 0.453566 4.390319 0.661284 -0.011257 -0.039305 -0.027055 21 C -0.048506 0.661284 4.997288 -0.031671 0.479336 -0.056081 22 C 0.529589 -0.011257 -0.031671 4.528309 -0.044231 0.519757 23 C -0.019973 -0.039305 0.479336 -0.044231 4.868354 0.604796 24 C -0.058426 -0.027055 -0.056081 0.519757 0.604796 4.922648 25 O -0.054106 0.002382 0.000081 0.244159 0.002189 -0.039107 26 H 0.003377 0.000190 0.003111 -0.025229 -0.034898 0.381937 27 C -0.006032 -0.000249 -0.000002 -0.029488 -0.000061 0.001902 28 C -0.000050 0.000007 -0.000000 0.001845 0.000001 -0.000044 29 H 0.001644 -0.000170 -0.000004 -0.003048 0.000004 0.000028 30 H 0.000387 -0.000186 -0.000001 -0.002728 0.000002 0.000003 31 N 0.000008 -0.000000 0.000000 -0.000076 -0.000000 0.000000 32 H 0.000008 -0.000000 0.000000 -0.000114 -0.000000 -0.000004 33 H 0.000007 -0.000000 0.000000 -0.000104 -0.000000 -0.000007 34 H -0.000000 0.000000 0.000000 0.000002 0.000000 -0.000000 35 H 0.000008 0.000125 0.000008 -0.000000 0.000000 0.000000 36 H 0.003222 -0.028002 0.376083 0.000258 -0.026431 0.002544 37 H 0.000224 0.001604 -0.027327 0.002281 0.385453 -0.029078 38 C 0.000001 0.000000 0.000000 -0.000005 -0.000000 -0.000000 39 N 0.000006 0.000000 0.000000 -0.000007 -0.000000 -0.000000 40 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 N 0.000000 -0.000000 -0.000063 -0.000000 -0.000020 -0.000044 5 C -0.000006 -0.000000 -0.000051 -0.000000 -0.000006 -0.000024 6 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 9 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 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0.000012 0.000012 27 C 0.149034 -0.000098 4.953714 0.365061 0.382527 0.394860 28 C -0.032566 -0.000008 0.365061 4.874753 -0.041343 -0.029077 29 H -0.041211 0.000012 0.382527 -0.041343 0.593690 -0.045184 30 H -0.034861 0.000012 0.394860 -0.029077 -0.045184 0.487005 31 N 0.001670 0.000000 -0.062170 0.203469 0.004965 -0.002532 32 H 0.003995 0.000003 -0.050951 0.403133 0.004525 -0.004238 33 H 0.003387 0.000003 -0.048683 0.403106 -0.003887 0.003553 34 H -0.000035 -0.000000 0.002058 -0.022033 0.000203 -0.000065 35 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H 0.000001 -0.000121 0.000000 0.000000 0.000000 0.000000 37 H -0.000047 -0.002553 0.000001 -0.000000 0.000000 0.000000 38 C 0.000017 -0.000000 -0.004124 -0.027591 0.000321 0.002331 39 N 0.000101 -0.000000 -0.013349 0.003011 0.000361 0.009364 40 N 0.000000 -0.000000 -0.000169 0.001956 -0.000004 0.000139 41 H -0.000002 0.000000 0.000299 -0.000273 -0.000009 -0.000156 42 H -0.000000 0.000000 0.000011 -0.000096 -0.000002 -0.000006 43 H -0.000000 -0.000000 0.000003 -0.000045 -0.000000 -0.000000 31 32 33 34 35 36 1 C -0.000000 0.000000 -0.000000 0.000000 -0.003168 -0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.001108 -0.000000 3 O 0.000000 0.000000 -0.000000 -0.000000 0.000049 0.000000 4 N -0.000000 -0.000000 -0.000000 0.000000 -0.000438 -0.000000 5 C 0.000000 0.000000 -0.000000 -0.000000 -0.027426 0.000203 6 C 0.000000 0.000000 0.000000 -0.000000 0.376985 0.000001 7 N 0.000000 0.000000 0.000000 -0.000000 -0.031135 0.000000 8 C -0.000000 -0.000000 -0.000000 0.000000 0.000506 0.000000 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000230 -0.000000 10 H 0.000000 -0.000000 -0.000000 -0.000000 0.000133 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000728 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000164 -0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000000 14 C 0.000000 0.000000 0.000000 -0.000000 0.004107 0.000004 15 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000048 0.000000 16 N -0.000045 -0.000008 -0.000009 0.000000 -0.000076 -0.000068 17 O 0.000000 0.000000 0.000000 -0.000000 0.000982 0.000067 18 H 0.000155 0.000004 0.000019 -0.000003 0.000002 0.000001 19 C 0.000008 0.000008 0.000007 -0.000000 0.000008 0.003222 20 C -0.000000 -0.000000 -0.000000 0.000000 0.000125 -0.028002 21 C 0.000000 0.000000 0.000000 0.000000 0.000008 0.376083 22 C -0.000076 -0.000114 -0.000104 0.000002 -0.000000 0.000258 23 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.026431 24 C 0.000000 -0.000004 -0.000007 -0.000000 0.000000 0.002544 25 O 0.001670 0.003995 0.003387 -0.000035 0.000000 0.000001 26 H 0.000000 0.000003 0.000003 -0.000000 0.000000 -0.000121 27 C -0.062170 -0.050951 -0.048683 0.002058 -0.000000 0.000000 28 C 0.203469 0.403133 0.403106 -0.022033 0.000000 0.000000 29 H 0.004965 0.004525 -0.003887 0.000203 -0.000000 0.000000 30 H -0.002532 -0.004238 0.003553 -0.000065 -0.000000 0.000000 31 N 7.304243 -0.040759 -0.035088 0.333653 -0.000000 -0.000000 32 H -0.040759 0.484385 -0.020144 0.002061 -0.000000 0.000000 33 H -0.035088 -0.020144 0.516236 -0.003723 -0.000000 0.000000 34 H 0.333653 0.002061 -0.003723 0.323868 0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000000 0.417995 0.000021 36 H -0.000000 0.000000 0.000000 0.000000 0.000021 0.456152 37 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.001720 38 C 0.295493 0.000212 0.002849 -0.020621 -0.000000 0.000000 39 N -0.091508 0.005168 0.000252 0.002182 -0.000000 -0.000000 40 N -0.071993 0.000092 -0.000010 0.000264 0.000000 -0.000000 41 H 0.005914 -0.000102 0.000001 -0.000116 0.000000 0.000000 42 H 0.002557 -0.000005 -0.000006 0.001495 0.000000 0.000000 43 H 0.001927 -0.000003 0.000001 -0.000048 0.000000 0.000000 37 38 39 40 41 42 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 3 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 N 0.000000 -0.000000 -0.000001 0.000000 0.000000 0.000000 5 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 8 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000001 0.000001 -0.000000 0.000000 -0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 N 0.000002 -0.000023 -0.000079 0.000000 -0.000001 0.000000 17 O -0.000051 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000000 0.000251 0.000472 -0.000005 -0.000001 0.000000 19 C 0.000224 0.000001 0.000006 0.000000 -0.000000 -0.000000 20 C 0.001604 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 C -0.027327 0.000000 0.000000 -0.000000 0.000000 0.000000 22 C 0.002281 -0.000005 -0.000007 -0.000000 0.000000 0.000000 23 C 0.385453 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 C -0.029078 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 O -0.000047 0.000017 0.000101 0.000000 -0.000002 -0.000000 26 H -0.002553 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000001 -0.004124 -0.013349 -0.000169 0.000299 0.000011 28 C -0.000000 -0.027591 0.003011 0.001956 -0.000273 -0.000096 29 H 0.000000 0.000321 0.000361 -0.000004 -0.000009 -0.000002 30 H 0.000000 0.002331 0.009364 0.000139 -0.000156 -0.000006 31 N 0.000000 0.295493 -0.091508 -0.071993 0.005914 0.002557 32 H 0.000000 0.000212 0.005168 0.000092 -0.000102 -0.000005 33 H 0.000000 0.002849 0.000252 -0.000010 0.000001 -0.000006 34 H -0.000000 -0.020621 0.002182 0.000264 -0.000116 0.001495 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 36 H -0.001720 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.457771 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 C 0.000000 4.002296 0.649671 0.316072 -0.043638 -0.018617 39 N 0.000000 0.649671 7.009278 -0.102364 0.320224 0.003483 40 N 0.000000 0.316072 -0.102364 7.195267 -0.009369 0.317534 41 H -0.000000 -0.043638 0.320224 -0.009369 0.390993 0.000237 42 H -0.000000 -0.018617 0.003483 0.317534 0.000237 0.331697 43 H -0.000000 -0.017288 0.001782 0.324894 0.002801 -0.014730 43 1 C -0.000000 2 C -0.000000 3 O -0.000000 4 N 0.000000 5 C -0.000000 6 C 0.000000 7 N 0.000000 8 C 0.000000 9 H 0.000000 10 H -0.000000 11 H -0.000000 12 H 0.000000 13 H 0.000000 14 C -0.000000 15 O -0.000000 16 N 0.000000 17 O -0.000000 18 H 0.000000 19 C -0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 C -0.000000 25 O -0.000000 26 H -0.000000 27 C 0.000003 28 C -0.000045 29 H -0.000000 30 H -0.000000 31 N 0.001927 32 H -0.000003 33 H 0.000001 34 H -0.000048 35 H 0.000000 36 H 0.000000 37 H -0.000000 38 C -0.017288 39 N 0.001782 40 N 0.324894 41 H 0.002801 42 H -0.014730 43 H 0.302629 Mulliken charges: 1 1 C 0.434991 2 C -0.542260 3 O -0.731105 4 N -0.713498 5 C 0.283139 6 C 0.112077 7 N -0.800521 8 C 0.988011 9 H 0.185149 10 H 0.183403 11 H 0.165321 12 H 0.192621 13 H 0.436612 14 C 0.728427 15 O -0.626530 16 N -0.966358 17 O -0.714852 18 H 0.424399 19 C 0.271842 20 C 0.441333 21 C -0.303281 22 C 0.377115 23 C -0.177310 24 C -0.227124 25 O -0.706857 26 H 0.221456 27 C -0.023946 28 C -0.103247 29 H 0.149534 30 H 0.221703 31 N -0.849884 32 H 0.212741 33 H 0.182247 34 H 0.380859 35 H 0.262814 36 H 0.217786 37 H 0.213439 38 C 0.862392 39 N -0.798051 40 N -0.972305 41 H 0.333197 42 H 0.376447 43 H 0.398076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.620140 2 C -0.000915 3 O -0.294493 4 N -0.713498 5 C 0.283139 6 C 0.374891 7 N -0.800521 8 C 0.988011 14 C 0.728427 15 O -0.626530 16 N -0.541960 17 O -0.714852 19 C 0.271842 20 C 0.441333 21 C -0.085496 22 C 0.377115 23 C 0.036128 24 C -0.005668 25 O -0.706857 27 C 0.347291 28 C 0.291741 31 N -0.469026 38 C 0.862392 39 N -0.464854 40 N -0.197781 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147050842 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 35.86 SMaxX= 23.13 Shift= 13.285763 9.124889 3.060532 Box 1 Number 0 centers from 1 to 136: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.59D+01 RnKept= 2.14D+01 NSMCal= 9316 NSMKep= 6056 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 60. PRISM was handed 2146492225 working-precision words and 6056 shell-pairs IPart= 0 NShTot= 6056 NBatch= 66 AvBLen= 91.8 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 61. Electronic moments (au): -182.00000000 -0.02801482 0.91133300 -0.00729597 -7607.96929133 -3614.36506324 -282.89254349 -20.57741446 -13.87677764 -1.15257296 8993.00617463 -3598.57560782 -129.64536066 -7195.30752627 15661.44374810 618.46282755 -607.80326705 504.49182649 -821.38412686 1414.58294121 -594812.65890792 -170030.94425845 -1945.16692681 14589.82898991 89.33073758 15712.21798742 -492.04128763 -1041.60070819 741.80065251 -122224.94662602 -16027.06695955 -5258.63965553 89.91570808 -7021.16050075 2412.39090196 Electronic spatial extent (au): = 11505.2269 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 182.00000000 -0.00000000 0.00000000 0.00000000 7531.19763475 3512.38693601 175.47162197 0.00000000 0.00000000 -0.00000000 -9293.14888504 3565.11863013 125.94751702 7380.64440027 -15792.86696886 -647.01991627 636.18979345 -559.83115549 850.86579192 -1377.95673318 573667.35477106 159387.95811086 1077.32432206 -14440.51090320 -1156.59780992 -17081.44196833 401.26366699 1003.34507134 -795.95504385 116853.35289938 11612.79150569 3107.93961175 31.58630861 6983.85082893 -2684.63544377 Total moments (au): -0.00000000 -0.02801482 0.91133300 -0.00729597 -76.77165657 -101.97812723 -107.42092152 -20.57741446 -13.87677764 -1.15257296 -300.14271041 -33.45697769 -3.69784363 185.33687400 -131.42322076 -28.55708871 28.38652641 -55.33932900 29.48166507 36.62620803 -21145.30413685 -10642.98614759 -867.84260475 149.31808671 -1067.26707234 -1369.22398091 -90.77762064 -38.25563685 -54.15439134 -5371.59372664 -4414.27545386 -2150.70004378 121.50201669 -37.30967182 -272.24454182 Traceless Quadrup. (au): 18.61857853 -6.58789213 -12.03068641 -20.57741446 -13.87677764 -1.15257296 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0712 Y= 2.3164 Z= -0.0185 Tot= 2.3175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.2605 YY= -137.1641 ZZ= -144.4848 XY= -27.6773 XZ= -18.6647 YZ= -1.5503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.0426 YY= -8.8609 ZZ= -16.1817 XY= -27.6773 XZ= -18.6647 YZ= -1.5503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -213.6300 YYY= -23.8134 ZZZ= -2.6320 XYY= 131.9156 XXY= -93.5420 XXZ= -20.3258 XZZ= 20.2044 YZZ= -39.3884 YYZ= 20.9839 XYZ= 26.0691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7964.3355 YYYY= -4008.6589 ZZZZ= -326.8711 XXXY= 56.2404 XXXZ= -401.9840 YYYX= -515.7154 YYYZ= -34.1912 ZZZX= -14.4089 ZZZY= -20.3971 XXYY= -2023.1998 XXZZ= -1662.6278 YYZZ= -810.0568 XXYZ= 45.7635 YYXZ= -14.0526 ZZXY= -102.5403 N-N= 2.154596508912D+03 E-N=-7.130632693232D+03 KE= 1.200887547779D+03 Entering OneElI... OneElI was handed 2147133979 working-precision words. Calculate electrostatic properties NBasis = 411 MinDer = 0 MaxDer = 0 NGrid = 43 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 23.13 Shift= 13.285763 9.124889 3.060532 Box 1 Number 0 centers from 1 to 136: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.84D+01 NSMCal= 9316 NSMKep= 5159 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 184. PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs PRISM was handed 178745677 working-precision words and 5159 shell-pairs IPart= 6 NShTot= 18318 NBatch= 426 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 18318 NBatch= 426 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 9 NShTot= 18060 NBatch= 420 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 19436 NBatch= 452 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 3 NShTot= 18877 NBatch= 439 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 5 NShTot= 18447 NBatch= 429 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 2 NShTot= 19049 NBatch= 443 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 4 NShTot= 18791 NBatch= 437 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 1 NShTot= 19221 NBatch= 447 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 10 NShTot= 17716 NBatch= 412 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 8 NShTot= 18103 NBatch= 421 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 11 NShTot= 17501 NBatch= 407 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 2209. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.136294 0.078724 0.057570 2 Atom -0.023427 -0.008338 0.031765 3 Atom -0.677346 0.458524 0.218823 4 Atom 0.019562 0.215717 -0.235279 5 Atom 0.231862 -0.279021 0.047160 6 Atom 0.284913 -0.040838 -0.244076 7 Atom -0.428154 -0.536459 0.964613 8 Atom 0.105613 0.317511 -0.423124 9 Atom 0.135770 0.046762 -0.182531 10 Atom -0.215852 0.074215 0.141637 11 Atom 0.118836 -0.029360 -0.089476 12 Atom 0.136841 0.040522 -0.177364 13 Atom -0.270796 0.117243 0.153554 14 Atom 0.097993 0.350363 -0.448355 15 Atom 1.644169 -1.054364 -0.589805 16 Atom -0.523475 -0.550484 1.073959 17 Atom -0.659893 -0.871374 1.531267 18 Atom -0.153385 -0.170290 0.323674 19 Atom 0.199795 -0.188461 -0.011334 20 Atom -0.197709 0.337852 -0.140143 21 Atom 0.100772 0.093128 -0.193900 22 Atom -0.043235 0.178554 -0.135319 23 Atom 0.178161 0.159964 -0.338125 24 Atom 0.200048 0.032954 -0.233002 25 Atom -0.605901 -1.163401 1.769302 26 Atom -0.287207 0.091372 0.195836 27 Atom 0.168923 -0.387788 0.218866 28 Atom 0.095230 -0.285419 0.190189 29 Atom 0.022362 0.116989 -0.139351 30 Atom 0.037103 0.068373 -0.105475 31 Atom 1.169884 -0.651901 -0.517983 32 Atom 0.032141 0.113013 -0.145154 33 Atom 0.053033 0.066935 -0.119969 34 Atom 0.236705 0.073835 -0.310541 35 Atom -0.088810 -0.094456 0.183265 36 Atom -0.152464 -0.036788 0.189252 37 Atom 0.159576 -0.349250 0.189675 38 Atom -0.274832 0.014084 0.260748 39 Atom -0.144848 0.695210 -0.550362 40 Atom 1.103011 -0.726039 -0.376972 41 Atom 0.186568 0.002332 -0.188900 42 Atom 0.182199 0.063490 -0.245689 43 Atom 0.202050 -0.035578 -0.166472 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.182066 -0.010348 -0.257768 2 Atom 0.030214 -0.009565 -0.003936 3 Atom -1.463505 -0.021815 -1.320937 4 Atom -0.731610 -0.079432 0.101742 5 Atom -0.091125 -0.023802 -0.021366 6 Atom -0.086653 -0.050816 0.029282 7 Atom -0.073433 0.136222 -0.101583 8 Atom 0.119784 -0.043561 0.039396 9 Atom -0.019561 0.020452 0.182849 10 Atom -0.146456 0.052028 0.020779 11 Atom -0.054767 -0.064878 -0.203142 12 Atom -0.006975 0.014152 0.182816 13 Atom -0.180768 0.084143 0.005442 14 Atom -0.014385 -0.049976 0.067533 15 Atom -0.576538 -0.172706 0.030280 16 Atom -0.183057 0.132523 -0.140925 17 Atom -1.165686 0.073823 -0.125462 18 Atom 0.400809 0.079305 -0.082552 19 Atom -0.044406 -0.019667 -0.012709 20 Atom -0.099028 -0.004956 0.055297 21 Atom 0.013186 -0.023415 0.026983 22 Atom 0.243500 0.014159 0.010693 23 Atom -0.047059 -0.047543 0.053706 24 Atom -0.063089 -0.042210 0.032032 25 Atom 0.978298 0.278052 -0.441780 26 Atom -0.190045 0.020745 0.004960 27 Atom -0.020603 -0.042831 -0.096903 28 Atom -0.024166 0.028419 -0.034062 29 Atom -0.042720 -0.178178 -0.074763 30 Atom -0.075145 0.149558 0.118443 31 Atom -0.166888 0.459728 0.066660 32 Atom -0.040311 -0.182098 -0.074276 33 Atom -0.075130 0.160201 0.125901 34 Atom 0.052666 0.152850 -0.227768 35 Atom 0.252126 0.048191 -0.047134 36 Atom 0.255893 0.054315 -0.044406 37 Atom -0.076952 -0.004778 -0.047379 38 Atom -0.042321 -0.215724 0.080341 39 Atom -0.094526 0.158738 0.094040 40 Atom 0.148589 0.527716 0.061782 41 Atom -0.083182 0.121553 0.286294 42 Atom 0.083807 0.186282 -0.197019 43 Atom -0.050419 0.100650 0.239865 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6207 2.981 1.064 0.994 0.7514 0.6596 -0.0193 4 N(14) Bbb -0.2502 1.201 0.429 0.401 0.0908 -0.0744 0.9931 Bcc 0.8708 -4.182 -1.492 -1.395 -0.6536 0.7479 0.1157 Baa -0.5742 2.758 0.984 0.920 0.4334 0.9009 0.0211 7 N(14) Bbb -0.4114 1.976 0.705 0.659 0.8957 -0.4281 -0.1203 Bcc 0.9855 -4.733 -1.689 -1.579 0.0993 -0.0710 0.9925 Baa -0.7206 3.461 1.235 1.154 0.6776 0.7354 0.0077 16 N(14) Bbb -0.3791 1.820 0.650 0.607 0.7297 -0.6710 -0.1316 Bcc 1.0997 -5.281 -1.885 -1.762 0.0916 -0.0948 0.9913 Baa -0.7553 3.628 1.294 1.210 0.2145 0.7497 -0.6261 31 N(14) Bbb -0.5425 2.606 0.930 0.869 -0.1349 0.6576 0.7412 Bcc 1.2978 -6.233 -2.224 -2.079 0.9674 -0.0745 0.2422 Baa -0.6161 2.959 1.056 0.987 -0.3343 -0.0914 0.9380 39 N(14) Bbb -0.0943 0.453 0.162 0.151 0.9373 0.0716 0.3410 Bcc 0.7104 -3.412 -1.217 -1.138 -0.0983 0.9932 0.0617 Baa -0.7398 3.553 1.268 1.185 -0.0543 0.9944 -0.0903 40 N(14) Bbb -0.5449 2.617 0.934 0.873 -0.3099 0.0692 0.9482 Bcc 1.2847 -6.170 -2.202 -2.058 0.9492 0.0795 0.3044 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 1 02:29:49 2024, MaxMem= 2147483648 cpu: 11.5 elap: 1.1 FitSet: NAtFit= 43 NAtPot= 43 NAtFrz= 0 MDM= 47 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 7 1.50 5 6 1.50 6 6 1.50 7 7 1.50 8 6 1.50 9 1 1.20 10 1 1.20 11 1 1.20 12 1 1.20 13 1 1.20 14 6 1.50 15 8 1.40 16 7 1.50 17 8 1.40 18 1 1.20 19 6 1.50 20 6 1.50 21 6 1.50 22 6 1.50 23 6 1.50 24 6 1.50 25 8 1.40 26 1 1.20 27 6 1.50 28 6 1.50 29 1 1.20 30 1 1.20 31 7 1.50 32 1 1.20 33 1 1.20 34 1 1.20 35 1 1.20 36 1 1.20 37 1 1.20 38 6 1.50 39 7 1.50 40 7 1.50 41 1 1.20 42 1 1.20 43 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -4.987601 -1.227328 0.241573 Atomic Center 2 is at -6.019807 -0.071237 0.246849 Atomic Center 3 is at -5.342353 -2.169890 -0.819147 Atomic Center 4 is at -1.256591 -1.324299 -0.145738 Atomic Center 5 is at -1.927694 0.936391 0.092968 Atomic Center 6 is at -3.217987 0.592395 0.171458 Atomic Center 7 is at -3.599531 -0.780825 0.093177 Atomic Center 8 is at -2.601651 -1.742476 -0.058837 Atomic Center 9 is at -5.043195 -1.764208 1.188682 Atomic Center 10 is at -7.030523 -0.484113 0.390591 Atomic Center 11 is at -5.792757 0.626817 1.067416 Atomic Center 12 is at -5.977771 0.464851 -0.714563 Atomic Center 13 is at -6.266976 -2.533437 -0.673468 Atomic Center 14 is at -0.918571 -0.083527 -0.080037 Atomic Center 15 is at -2.886737 -2.960200 -0.100901 Atomic Center 16 is at 0.433284 0.310098 -0.166843 Atomic Center 17 is at -1.573823 2.254877 0.183875 Atomic Center 18 is at 1.085835 -0.369562 -0.286613 Atomic Center 19 is at 0.801360 1.729940 -0.065026 Atomic Center 20 is at -0.318647 2.680771 0.120498 Atomic Center 21 is at -0.111700 3.986534 0.231818 Atomic Center 22 is at 2.065380 2.254689 -0.117515 Atomic Center 23 is at 1.209578 4.518523 0.176463 Atomic Center 24 is at 2.241343 3.707409 0.011954 Atomic Center 25 is at 3.304451 1.552984 -0.285887 Atomic Center 26 is at 3.214303 4.115860 -0.026679 Atomic Center 27 is at 3.253820 0.152984 -0.449262 Atomic Center 28 is at 4.659155 -0.461760 -0.571073 Atomic Center 29 is at 2.676611 -0.072142 -1.357273 Atomic Center 30 is at 2.756634 -0.287142 0.424372 Atomic Center 31 is at 4.547043 -1.909050 -0.738152 Atomic Center 32 is at 5.210832 -0.244041 0.354209 Atomic Center 33 is at 5.174477 -0.023766 -1.440175 Atomic Center 34 is at 4.770686 -2.306821 -1.619564 Atomic Center 35 is at -3.944684 1.349287 0.302344 Atomic Center 36 is at -0.931526 4.640395 0.364331 Atomic Center 37 is at 1.365808 5.559847 0.266614 Atomic Center 38 is at 4.225550 -2.768610 0.370161 Atomic Center 39 is at 3.836192 -2.231560 1.460640 Atomic Center 40 is at 4.349689 -4.216590 0.254024 Atomic Center 41 is at 3.599241 -2.795705 2.257242 Atomic Center 42 is at 4.677066 -4.632202 -0.604959 Atomic Center 43 is at 4.157865 -4.828683 1.052249 ESP Fit Center 44 is at -4.467559 -0.182943 1.987659 ESP Fit Center 45 is at -6.224652 -0.426039 2.306498 ESP Fit Center 46 is at -6.715776 -0.473054 2.186996 ESP Fit Center 47 is at -6.421625 -0.767205 2.186996 ESP Fit Center 48 is at -7.166640 0.143143 1.992935 ESP Fit Center 49 is at -6.722900 -1.002282 1.992935 ESP Fit Center 50 is at -6.636667 -1.421971 1.731773 ESP Fit Center 51 is at -7.565890 0.740210 1.413547 ESP Fit Center 52 is at -7.428345 1.263001 1.050484 ESP Fit Center 53 is at -7.682236 0.929013 1.050484 ESP Fit Center 54 is at -7.280531 1.557484 0.656539 ESP Fit Center 55 is at -7.582583 1.270362 0.656539 ESP Fit Center 56 is at -6.429497 1.988412 0.246849 ESP Fit Center 57 is at -6.823443 1.868910 0.246849 ESP Fit Center 58 is at -7.186505 1.674849 0.246849 ESP Fit Center 59 is at -7.504732 1.413687 0.246849 ESP Fit Center 60 is at -7.765894 1.095461 0.246849 ESP Fit Center 61 is at -6.926865 1.777925 -0.162841 ESP Fit Center 62 is at -7.280531 1.557484 -0.162841 ESP Fit Center 63 is at -7.582583 1.270362 -0.162841 ESP Fit Center 64 is at -7.820655 0.928315 -0.162841 ESP Fit Center 65 is at -7.682236 0.929013 -0.556786 ESP Fit Center 66 is at -7.715156 0.346629 -0.919848 ESP Fit Center 67 is at -7.504732 -0.071237 -1.238075 ESP Fit Center 68 is at -7.444582 -0.489588 -1.238075 ESP Fit Center 69 is at -7.269005 -0.874048 -1.238075 ESP Fit Center 70 is at -7.011754 -0.685424 -1.499237 ESP Fit Center 71 is at -5.657628 -3.277970 0.766526 ESP Fit Center 72 is at -5.549643 -3.611628 0.492349 ESP Fit Center 73 is at -5.135062 -3.611628 0.492349 ESP Fit Center 74 is at -4.737274 -3.494827 0.492349 ESP Fit Center 75 is at -5.235771 -3.863951 0.160853 ESP Fit Center 76 is at -4.817824 -3.784223 0.160853 ESP Fit Center 77 is at -5.342353 -4.033961 -0.213474 ESP Fit Center 78 is at -4.927558 -3.987225 -0.213474 ESP Fit Center 79 is at -5.236822 -4.116294 -0.614272 ESP Fit Center 80 is at -4.820869 -4.048103 -0.614272 ESP Fit Center 81 is at -5.657708 -4.093475 -1.024023 ESP Fit Center 82 is at -5.236822 -4.116294 -1.024023 ESP Fit Center 83 is at -4.820869 -4.048103 -1.024023 ESP Fit Center 84 is at -4.429301 -3.892088 -1.024023 ESP Fit Center 85 is at -5.757147 -3.987225 -1.424821 ESP Fit Center 86 is at -5.342353 -4.033961 -1.424821 ESP Fit Center 87 is at -4.927558 -3.987225 -1.424821 ESP Fit Center 88 is at -4.533563 -3.849360 -1.424821 ESP Fit Center 89 is at -4.180123 -3.627280 -1.424821 ESP Fit Center 90 is at -4.817824 -0.555558 -1.799147 ESP Fit Center 91 is at -6.424322 -0.862014 -1.799147 ESP Fit Center 92 is at -6.715586 -1.172178 -1.799147 ESP Fit Center 93 is at -5.660415 -3.837234 -1.799147 ESP Fit Center 94 is at -5.235771 -3.863951 -1.799147 ESP Fit Center 95 is at -4.817824 -3.784223 -1.799147 ESP Fit Center 96 is at -4.432835 -3.603061 -1.799147 ESP Fit Center 97 is at -4.104994 -3.331847 -1.799147 ESP Fit Center 98 is at -3.885789 -2.169890 -2.130643 ESP Fit Center 99 is at -3.944790 -1.759529 -2.130643 ESP Fit Center 100 is at -4.117013 -1.382412 -2.130643 ESP Fit Center 101 is at -4.388506 -1.069093 -2.130643 ESP Fit Center 102 is at -4.737274 -0.844953 -2.130643 ESP Fit Center 103 is at -5.135062 -0.728152 -2.130643 ESP Fit Center 104 is at -5.549643 -0.728152 -2.130643 ESP Fit Center 105 is at -5.947431 -0.844953 -2.130643 ESP Fit Center 106 is at -6.296199 -1.069093 -2.130643 ESP Fit Center 107 is at -6.567692 -1.382412 -2.130643 ESP Fit Center 108 is at -6.739915 -1.759529 -2.130643 ESP Fit Center 109 is at -5.947431 -3.494827 -2.130643 ESP Fit Center 110 is at -5.549643 -3.611628 -2.130643 ESP Fit Center 111 is at -5.135062 -3.611628 -2.130643 ESP Fit Center 112 is at -4.737274 -3.494827 -2.130643 ESP Fit Center 113 is at -4.388506 -3.270688 -2.130643 ESP Fit Center 114 is at -4.117013 -2.957368 -2.130643 ESP Fit Center 115 is at -3.944790 -2.580252 -2.130643 ESP Fit Center 116 is at -4.190293 -2.169890 -2.404821 ESP Fit Center 117 is at -4.268089 -1.753719 -2.404821 ESP Fit Center 118 is at -4.490971 -1.393753 -2.404821 ESP Fit Center 119 is at -4.828836 -1.138609 -2.404821 ESP Fit Center 120 is at -5.236054 -1.022746 -2.404821 ESP Fit Center 121 is at -5.657628 -1.061810 -2.404821 ESP Fit Center 122 is at -6.036623 -1.250527 -2.404821 ESP Fit Center 123 is at -6.321853 -1.563409 -2.404821 ESP Fit Center 124 is at -6.474796 -1.958200 -2.404821 ESP Fit Center 125 is at -6.474796 -2.381581 -2.404821 ESP Fit Center 126 is at -6.321853 -2.776371 -2.404821 ESP Fit Center 127 is at -6.036623 -3.089253 -2.404821 ESP Fit Center 128 is at -5.657628 -3.277970 -2.404821 ESP Fit Center 129 is at -5.236054 -3.317035 -2.404821 ESP Fit Center 130 is at -4.828836 -3.201171 -2.404821 ESP Fit Center 131 is at -4.490971 -2.946028 -2.404821 ESP Fit Center 132 is at -4.268089 -2.586062 -2.404821 ESP Fit Center 133 is at -4.545149 -2.169890 -2.609696 ESP Fit Center 134 is at -4.651954 -1.771288 -2.609696 ESP Fit Center 135 is at -4.943751 -1.479492 -2.609696 ESP Fit Center 136 is at -5.342353 -1.372687 -2.609696 ESP Fit Center 137 is at -5.740954 -1.479492 -2.609696 ESP Fit Center 138 is at -6.032751 -1.771288 -2.609696 ESP Fit Center 139 is at -6.139556 -2.169890 -2.609696 ESP Fit Center 140 is at -6.032751 -2.568492 -2.609696 ESP Fit Center 141 is at -5.740954 -2.860289 -2.609696 ESP Fit Center 142 is at -5.342353 -2.967094 -2.609696 ESP Fit Center 143 is at -4.943751 -2.860289 -2.609696 ESP Fit Center 144 is at -4.651954 -2.568492 -2.609696 ESP Fit Center 145 is at -4.934846 -2.169890 -2.736317 ESP Fit Center 146 is at -5.138599 -1.816979 -2.736317 ESP Fit Center 147 is at -5.546106 -1.816979 -2.736317 ESP Fit Center 148 is at -5.749859 -2.169890 -2.736317 ESP Fit Center 149 is at -5.546106 -2.522802 -2.736317 ESP Fit Center 150 is at -5.138599 -2.522802 -2.736317 ESP Fit Center 151 is at -5.342353 -2.169890 -2.779147 ESP Fit Center 152 is at -1.256591 -1.324299 1.954262 ESP Fit Center 153 is at -0.846902 -1.324299 1.913911 ESP Fit Center 154 is at -1.051747 -0.969498 1.913911 ESP Fit Center 155 is at -1.461436 -0.969498 1.913911 ESP Fit Center 156 is at -1.666281 -1.324299 1.913911 ESP Fit Center 157 is at -1.461436 -1.679101 1.913911 ESP Fit Center 158 is at -1.051747 -1.679101 1.913911 ESP Fit Center 159 is at -0.452956 -1.324299 1.794409 ESP Fit Center 160 is at -1.952560 -0.922482 1.794409 ESP Fit Center 161 is at -1.256591 -2.127934 1.794409 ESP Fit Center 162 is at -0.854774 -2.020268 1.794409 ESP Fit Center 163 is at -0.560623 -1.726117 1.794409 ESP Fit Center 164 is at -0.089894 -1.324299 1.600349 ESP Fit Center 165 is at -1.148942 -2.486020 1.600349 ESP Fit Center 166 is at -0.736550 -2.368684 1.600349 ESP Fit Center 167 is at -0.394392 -2.110298 1.600349 ESP Fit Center 168 is at -0.168678 -1.745759 1.600349 ESP Fit Center 169 is at 0.228333 -1.324299 1.339187 ESP Fit Center 170 is at -1.045265 -2.794109 1.339187 ESP Fit Center 171 is at -0.639732 -2.675034 1.339187 ESP Fit Center 172 is at -0.284173 -2.446530 1.339187 ESP Fit Center 173 is at -0.007394 -2.127110 1.339187 ESP Fit Center 174 is at 0.168183 -1.742651 1.339187 ESP Fit Center 175 is at -1.046124 -3.057654 1.020960 ESP Fit Center 176 is at -0.637421 -2.956918 1.020960 ESP Fit Center 177 is at -0.264701 -2.761300 1.020960 ESP Fit Center 178 is at 0.050373 -2.482169 1.020960 ESP Fit Center 179 is at 0.289491 -2.135746 1.020960 ESP Fit Center 180 is at 0.438757 -1.742165 1.020960 ESP Fit Center 181 is at -0.737547 -3.193728 0.657898 ESP Fit Center 182 is at -0.347810 -3.038442 0.657898 ESP Fit Center 183 is at -0.000567 -2.803006 0.657898 ESP Fit Center 184 is at 0.287946 -2.498426 0.657898 ESP Fit Center 185 is at 0.504238 -2.138946 0.657898 ESP Fit Center 186 is at 0.638196 -1.741373 0.657898 ESP Fit Center 187 is at -0.944703 -3.360197 0.263952 ESP Fit Center 188 is at -0.541264 -3.255740 0.263952 ESP Fit Center 189 is at -0.167111 -3.072209 0.263952 ESP Fit Center 190 is at 0.162439 -2.817118 0.263952 ESP Fit Center 191 is at 0.433893 -2.500911 0.263952 ESP Fit Center 192 is at 0.636139 -2.136534 0.263952 ESP Fit Center 193 is at 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ESP Fit Center 912 is at -2.682984 -2.607289 -2.018070 ESP Fit Center 913 is at -3.090491 -2.607289 -2.018070 ESP Fit Center 914 is at -3.294244 -2.960200 -2.018070 ESP Fit Center 915 is at -3.090491 -3.313111 -2.018070 ESP Fit Center 916 is at -2.682984 -3.313111 -2.018070 ESP Fit Center 917 is at -2.886737 -2.960200 -2.060901 ESP Fit Center 918 is at 0.433284 0.310098 1.933157 ESP Fit Center 919 is at 0.842973 0.310098 1.892806 ESP Fit Center 920 is at 0.638128 0.664899 1.892806 ESP Fit Center 921 is at 0.228439 0.664899 1.892806 ESP Fit Center 922 is at 0.023594 0.310098 1.892806 ESP Fit Center 923 is at 0.228439 -0.044704 1.892806 ESP Fit Center 924 is at 0.638128 -0.044704 1.892806 ESP Fit Center 925 is at 1.236919 0.310098 1.773304 ESP Fit Center 926 is at 1.129252 0.711915 1.773304 ESP Fit Center 927 is at 0.031466 1.006066 1.773304 ESP Fit Center 928 is at -0.262685 0.711915 1.773304 ESP Fit Center 929 is at 0.031466 -0.385871 1.773304 ESP Fit Center 930 is at 0.433284 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3.052081 -1.606674 ESP Fit Center 1024 is at -1.972425 2.945276 -1.606674 ESP Fit Center 1025 is at -2.264222 2.653479 -1.606674 ESP Fit Center 1026 is at -2.371027 2.254877 -1.606674 ESP Fit Center 1027 is at -1.370070 2.607788 -1.733295 ESP Fit Center 1028 is at -1.777576 2.607788 -1.733295 ESP Fit Center 1029 is at -1.981330 2.254877 -1.733295 ESP Fit Center 1030 is at -1.370070 1.901966 -1.733295 ESP Fit Center 1031 is at -1.573823 2.254877 -1.776125 ESP Fit Center 1032 is at 1.085835 -1.209562 1.168310 ESP Fit Center 1033 is at 0.760740 -1.512153 0.901327 ESP Fit Center 1034 is at 1.195444 -1.552434 0.901327 ESP Fit Center 1035 is at 1.615345 -1.432962 0.901327 ESP Fit Center 1036 is at 0.762084 -1.788007 0.553387 ESP Fit Center 1037 is at 1.194561 -1.820416 0.553387 ESP Fit Center 1038 is at 1.617378 -1.723911 0.553387 ESP Fit Center 1039 is at 1.085835 -1.992317 0.148203 ESP Fit Center 1040 is at 1.505835 -1.937023 0.148203 ESP Fit Center 1041 is at 1.897212 -1.774909 0.148203 ESP Fit Center 1042 is at 0.771034 -2.019805 -0.286613 ESP Fit Center 1043 is at 1.191323 -2.046247 -0.286613 ESP Fit Center 1044 is at 1.604983 -1.967337 -0.286613 ESP Fit Center 1045 is at 1.986024 -1.788033 -0.286613 ESP Fit Center 1046 is at 1.085835 -1.992317 -0.721429 ESP Fit Center 1047 is at 1.505835 -1.937023 -0.721429 ESP Fit Center 1048 is at 1.897212 -1.774909 -0.721429 ESP Fit Center 1049 is at 0.762084 -1.788007 -1.126613 ESP Fit Center 1050 is at 1.194561 -1.820416 -1.126613 ESP Fit Center 1051 is at 1.617378 -1.723911 -1.126613 ESP Fit Center 1052 is at 0.760740 -1.512153 -1.474552 ESP Fit Center 1053 is at 1.195444 -1.552434 -1.474552 ESP Fit Center 1054 is at 1.615345 -1.432962 -1.474552 ESP Fit Center 1055 is at 0.665835 -1.097023 -1.741536 ESP Fit Center 1056 is at 1.085835 -1.209562 -1.741536 ESP Fit Center 1057 is at 0.801360 1.729940 2.034974 ESP Fit Center 1058 is at 1.211049 1.729940 1.994623 ESP Fit Center 1059 is at 1.006204 2.084742 1.994623 ESP Fit Center 1060 is at 0.596515 2.084742 1.994623 ESP Fit Center 1061 is at 0.391670 1.729940 1.994623 ESP Fit Center 1062 is at 0.596515 1.375139 1.994623 ESP Fit Center 1063 is at 1.006204 1.375139 1.994623 ESP Fit Center 1064 is at 1.604995 1.729940 1.875121 ESP Fit Center 1065 is at 1.203177 2.425909 1.875121 ESP Fit Center 1066 is at 0.105391 1.328123 1.875121 ESP Fit Center 1067 is at 0.399542 1.033972 1.875121 ESP Fit Center 1068 is at 0.801360 0.926305 1.875121 ESP Fit Center 1069 is at 1.203177 1.033972 1.875121 ESP Fit Center 1070 is at 1.497328 1.328123 1.875121 ESP Fit Center 1071 is at -0.190587 1.115753 1.681060 ESP Fit Center 1072 is at 1.663559 0.943941 1.681060 ESP Fit Center 1073 is at 0.909009 2.891661 -1.811112 ESP Fit Center 1074 is at -0.345473 1.515560 -1.811112 ESP Fit Center 1075 is at 0.801360 2.533576 -2.005173 ESP Fit Center 1076 is at 0.399542 2.425909 -2.005173 ESP Fit Center 1077 is at 0.105391 2.131758 -2.005173 ESP Fit Center 1078 is at -0.002276 1.729940 -2.005173 ESP Fit Center 1079 is at 0.105391 1.328123 -2.005173 ESP Fit Center 1080 is at 1.203177 1.033972 -2.005173 ESP Fit Center 1081 is at 1.497328 1.328123 -2.005173 ESP Fit Center 1082 is at 1.211049 1.729940 -2.124675 ESP Fit Center 1083 is at 1.006204 2.084742 -2.124675 ESP Fit Center 1084 is at 0.596515 2.084742 -2.124675 ESP Fit Center 1085 is at 0.391670 1.729940 -2.124675 ESP Fit Center 1086 is at 0.596515 1.375139 -2.124675 ESP Fit Center 1087 is at 1.006204 1.375139 -2.124675 ESP Fit Center 1088 is at 0.801360 1.729940 -2.165026 ESP Fit Center 1089 is at -0.318647 2.680771 2.220498 ESP Fit Center 1090 is at 0.091043 2.680771 2.180147 ESP Fit Center 1091 is at -0.113802 3.035573 2.180147 ESP Fit Center 1092 is at -0.523492 3.035573 2.180147 ESP Fit Center 1093 is at -0.728337 2.680771 2.180147 ESP Fit Center 1094 is at -0.523492 2.325969 2.180147 ESP Fit Center 1095 is at -0.113802 2.325969 2.180147 ESP Fit Center 1096 is at 0.484988 2.680771 2.060645 ESP Fit Center 1097 is at 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-1.819649 ESP Fit Center 1116 is at -1.122282 2.680771 -1.819649 ESP Fit Center 1117 is at -1.014616 2.278953 -1.819649 ESP Fit Center 1118 is at -0.720465 1.984803 -1.819649 ESP Fit Center 1119 is at 0.091043 2.680771 -1.939151 ESP Fit Center 1120 is at -0.113802 3.035573 -1.939151 ESP Fit Center 1121 is at -0.523492 3.035573 -1.939151 ESP Fit Center 1122 is at -0.728337 2.680771 -1.939151 ESP Fit Center 1123 is at -0.523492 2.325969 -1.939151 ESP Fit Center 1124 is at -0.113802 2.325969 -1.939151 ESP Fit Center 1125 is at -0.318647 2.680771 -1.979502 ESP Fit Center 1126 is at -0.111700 3.986534 2.331818 ESP Fit Center 1127 is at 0.297990 3.986534 2.291467 ESP Fit Center 1128 is at 0.093145 4.341335 2.291467 ESP Fit Center 1129 is at -0.316544 4.341335 2.291467 ESP Fit Center 1130 is at -0.521389 3.986534 2.291467 ESP Fit Center 1131 is at -0.316544 3.631732 2.291467 ESP Fit Center 1132 is at 0.093145 3.631732 2.291467 ESP Fit Center 1133 is at 0.691936 3.986534 2.171965 ESP Fit Center 1134 is at 0.290118 4.682502 2.171965 ESP Fit Center 1135 is at -0.111700 4.790169 2.171965 ESP Fit Center 1136 is at -0.513517 4.682502 2.171965 ESP Fit Center 1137 is at -0.807668 4.388351 2.171965 ESP Fit Center 1138 is at -0.915335 3.986534 2.171965 ESP Fit Center 1139 is at -0.807668 3.584716 2.171965 ESP Fit Center 1140 is at -0.513517 3.290565 2.171965 ESP Fit Center 1141 is at -0.111700 3.182898 2.171965 ESP Fit Center 1142 is at 0.290118 3.290565 2.171965 ESP Fit Center 1143 is at 0.584269 3.584716 2.171965 ESP Fit Center 1144 is at -0.004050 5.148254 1.977904 ESP Fit Center 1145 is at -0.430982 5.108693 1.977904 ESP Fit Center 1146 is at -1.258532 4.200914 1.977904 ESP Fit Center 1147 is at -1.258532 3.772153 1.977904 ESP Fit Center 1148 is at -1.103646 3.372346 1.977904 ESP Fit Center 1149 is at 0.750500 3.200534 1.977904 ESP Fit Center 1150 is at 0.099627 5.456343 1.716742 ESP Fit Center 1151 is at -0.323026 5.456343 1.716742 ESP Fit Center 1152 is at -1.536474 3.568182 1.716742 ESP Fit Center 1153 is at -0.322167 5.719889 -0.934879 ESP Fit Center 1154 is at -1.857786 3.986534 -0.934879 ESP Fit Center 1155 is at -0.323026 5.456343 -1.253106 ESP Fit Center 1156 is at -0.728559 5.337268 -1.253106 ESP Fit Center 1157 is at -1.084118 5.108764 -1.253106 ESP Fit Center 1158 is at -1.360897 4.789344 -1.253106 ESP Fit Center 1159 is at -1.536474 4.404885 -1.253106 ESP Fit Center 1160 is at -1.596624 3.986534 -1.253106 ESP Fit Center 1161 is at -0.004050 5.148254 -1.514268 ESP Fit Center 1162 is at -0.430982 5.108693 -1.514268 ESP Fit Center 1163 is at -0.814792 4.917578 -1.514268 ESP Fit Center 1164 is at -1.103646 4.600721 -1.514268 ESP Fit Center 1165 is at -1.258532 4.200914 -1.514268 ESP Fit Center 1166 is at -1.258532 3.772153 -1.514268 ESP Fit Center 1167 is at 0.290118 4.682502 -1.708329 ESP Fit Center 1168 is at -0.111700 4.790169 -1.708329 ESP Fit Center 1169 is at -0.513517 4.682502 -1.708329 ESP Fit Center 1170 is at -0.807668 4.388351 -1.708329 ESP Fit Center 1171 is at -0.915335 3.986534 -1.708329 ESP Fit Center 1172 is at 0.584269 3.584716 -1.708329 ESP Fit Center 1173 is at 0.297990 3.986534 -1.827831 ESP Fit Center 1174 is at 0.093145 4.341335 -1.827831 ESP Fit Center 1175 is at -0.316544 4.341335 -1.827831 ESP Fit Center 1176 is at -0.521389 3.986534 -1.827831 ESP Fit Center 1177 is at -0.316544 3.631732 -1.827831 ESP Fit Center 1178 is at 0.093145 3.631732 -1.827831 ESP Fit Center 1179 is at -0.111700 3.986534 -1.868182 ESP Fit Center 1180 is at 2.065380 2.254689 1.982485 ESP Fit Center 1181 is at 2.475070 2.254689 1.942135 ESP Fit Center 1182 is at 2.270225 2.609491 1.942135 ESP Fit Center 1183 is at 1.860535 2.609491 1.942135 ESP Fit Center 1184 is at 1.655690 2.254689 1.942135 ESP Fit Center 1185 is at 1.860535 1.899887 1.942135 ESP Fit Center 1186 is at 2.270225 1.899887 1.942135 ESP Fit Center 1187 is at 2.869015 2.254689 1.822633 ESP Fit Center 1188 is at 2.761348 2.656507 1.822633 ESP Fit Center 1189 is at 1.369411 2.656507 1.822633 ESP Fit Center 1190 is at 2.065380 1.451054 1.822633 ESP Fit Center 1191 is at 2.467198 1.558721 1.822633 ESP Fit Center 1192 is at 2.761348 1.852872 1.822633 ESP Fit Center 1193 is at 3.232077 2.254689 1.628572 ESP Fit Center 1194 is at 3.153293 2.676149 1.628572 ESP Fit Center 1195 is at 2.173029 1.092969 1.628572 ESP Fit Center 1196 is at 2.585422 1.210304 1.628572 ESP Fit Center 1197 is at 3.490154 2.673041 1.367410 ESP Fit Center 1198 is at 2.927580 3.040688 -1.863601 ESP Fit Center 1199 is at 1.362288 3.185734 -1.863601 ESP Fit Center 1200 is at 1.073434 2.868876 -1.863601 ESP Fit Center 1201 is at 2.761348 2.656507 -2.057662 ESP Fit Center 1202 is at 2.467198 2.950658 -2.057662 ESP Fit Center 1203 is at 2.065380 3.058324 -2.057662 ESP Fit Center 1204 is at 1.663562 2.950658 -2.057662 ESP Fit Center 1205 is at 1.369411 2.656507 -2.057662 ESP Fit Center 1206 is at 1.261745 2.254689 -2.057662 ESP Fit Center 1207 is at 1.663562 1.558721 -2.057662 ESP Fit Center 1208 is at 2.065380 1.451054 -2.057662 ESP Fit Center 1209 is at 2.475070 2.254689 -2.177164 ESP Fit Center 1210 is at 2.270225 2.609491 -2.177164 ESP Fit Center 1211 is at 1.860535 2.609491 -2.177164 ESP Fit Center 1212 is at 1.655690 2.254689 -2.177164 ESP Fit Center 1213 is at 1.860535 1.899887 -2.177164 ESP Fit Center 1214 is at 2.270225 1.899887 -2.177164 ESP Fit Center 1215 is at 2.065380 2.254689 -2.217515 ESP Fit Center 1216 is at 1.209578 4.518523 2.276463 ESP Fit Center 1217 is at 1.619267 4.518523 2.236113 ESP Fit Center 1218 is at 1.414423 4.873325 2.236113 ESP Fit Center 1219 is at 1.004733 4.873325 2.236113 ESP Fit Center 1220 is at 0.799888 4.518523 2.236113 ESP Fit Center 1221 is at 1.004733 4.163721 2.236113 ESP Fit Center 1222 is at 1.414423 4.163721 2.236113 ESP Fit Center 1223 is at 2.013213 4.518523 2.116610 ESP Fit Center 1224 is at 1.905546 4.920341 2.116610 ESP Fit Center 1225 is at 1.611395 5.214492 2.116610 ESP Fit Center 1226 is at 1.209578 5.322158 2.116610 ESP Fit Center 1227 is at 0.807760 5.214492 2.116610 ESP Fit Center 1228 is at 0.513609 4.920341 2.116610 ESP Fit Center 1229 is at 0.807760 3.822555 2.116610 ESP Fit Center 1230 is at 1.209578 3.714888 2.116610 ESP Fit Center 1231 is at 1.611395 3.822555 2.116610 ESP Fit Center 1232 is at 1.905546 4.116706 2.116610 ESP Fit Center 1233 is at 2.297491 4.939983 1.922550 ESP Fit Center 1234 is at 2.071778 5.304522 1.922550 ESP Fit Center 1235 is at 1.729620 5.562908 1.922550 ESP Fit Center 1236 is at 0.890296 5.640683 1.922550 ESP Fit Center 1237 is at 0.506485 5.449568 1.922550 ESP Fit Center 1238 is at 1.317227 3.356803 1.922550 ESP Fit Center 1239 is at 2.458776 5.321334 1.661388 ESP Fit Center 1240 is at 0.237159 5.640754 1.661388 ESP Fit Center 1241 is at 2.755660 5.329970 1.343161 ESP Fit Center 1242 is at 2.516542 5.676392 -0.990234 ESP Fit Center 1243 is at 0.217688 5.955524 -0.990234 ESP Fit Center 1244 is at 2.181996 5.640754 -1.308461 ESP Fit Center 1245 is at 0.592718 5.869258 -1.308461 ESP Fit Center 1246 is at 0.237159 5.640754 -1.308461 ESP Fit Center 1247 is at 2.071778 5.304522 -1.569623 ESP Fit Center 1248 is at 1.729620 5.562908 -1.569623 ESP Fit Center 1249 is at 1.317227 5.680244 -1.569623 ESP Fit Center 1250 is at 0.890296 5.640683 -1.569623 ESP Fit Center 1251 is at 0.506485 5.449568 -1.569623 ESP Fit Center 1252 is at 0.217632 5.132710 -1.569623 ESP Fit Center 1253 is at 0.890296 3.396364 -1.569623 ESP Fit Center 1254 is at 1.905546 4.920341 -1.763684 ESP Fit Center 1255 is at 1.611395 5.214492 -1.763684 ESP Fit Center 1256 is at 1.209578 5.322158 -1.763684 ESP Fit Center 1257 is at 0.807760 5.214492 -1.763684 ESP Fit Center 1258 is at 0.513609 4.920341 -1.763684 ESP Fit Center 1259 is at 0.405943 4.518523 -1.763684 ESP Fit Center 1260 is at 0.807760 3.822555 -1.763684 ESP Fit Center 1261 is at 1.619267 4.518523 -1.883186 ESP Fit Center 1262 is at 1.414423 4.873325 -1.883186 ESP Fit Center 1263 is at 1.004733 4.873325 -1.883186 ESP Fit Center 1264 is at 0.799888 4.518523 -1.883186 ESP Fit Center 1265 is at 1.004733 4.163721 -1.883186 ESP Fit Center 1266 is at 1.414423 4.163721 -1.883186 ESP Fit Center 1267 is at 1.209578 4.518523 -1.923537 ESP Fit Center 1268 is at 2.241343 3.707409 2.111954 ESP Fit Center 1269 is at 2.651032 3.707409 2.071603 ESP Fit Center 1270 is at 2.446188 4.062211 2.071603 ESP Fit Center 1271 is at 2.036498 4.062211 2.071603 ESP Fit Center 1272 is at 1.831653 3.707409 2.071603 ESP Fit Center 1273 is at 2.036498 3.352608 2.071603 ESP Fit Center 1274 is at 2.446188 3.352608 2.071603 ESP Fit Center 1275 is at 3.044978 3.707409 1.952101 ESP Fit Center 1276 is at 2.937311 4.109227 1.952101 ESP Fit Center 1277 is at 2.643160 4.403378 1.952101 ESP Fit Center 1278 is at 1.545374 3.305592 1.952101 ESP Fit Center 1279 is at 1.839525 3.011441 1.952101 ESP Fit Center 1280 is at 2.241343 2.903774 1.952101 ESP Fit Center 1281 is at 2.643160 3.011441 1.952101 ESP Fit Center 1282 is at 2.937311 3.305592 1.952101 ESP Fit Center 1283 is at 3.408040 3.707409 1.758040 ESP Fit Center 1284 is at 3.329256 4.128869 1.758040 ESP Fit Center 1285 is at 3.103543 4.493408 1.758040 ESP Fit Center 1286 is at 2.761385 4.751794 1.758040 ESP Fit Center 1287 is at 1.249397 3.093222 1.758040 ESP Fit Center 1288 is at 3.103543 2.921410 1.758040 ESP Fit Center 1289 is at 3.329256 3.285950 1.758040 ESP Fit Center 1290 is at 3.213761 4.829640 1.496878 ESP Fit Center 1291 is at 2.858203 5.058144 1.496878 ESP Fit Center 1292 is at 3.490540 2.904599 1.496878 ESP Fit Center 1293 is at 3.666117 3.289058 1.496878 ESP Fit Center 1294 is at 3.787425 2.895963 1.178651 ESP Fit Center 1295 is at 2.760387 5.576838 -0.791682 ESP Fit Center 1296 is at 2.860513 5.340028 -1.154744 ESP Fit Center 1297 is at 2.858203 5.058144 -1.472971 ESP Fit Center 1298 is at 2.452669 5.177219 -1.472971 ESP Fit Center 1299 is at 3.666117 3.289058 -1.472971 ESP Fit Center 1300 is at 3.408040 3.707409 -1.734133 ESP Fit Center 1301 is at 3.329256 4.128869 -1.734133 ESP Fit Center 1302 is at 3.103543 4.493408 -1.734133 ESP Fit Center 1303 is at 2.761385 4.751794 -1.734133 ESP Fit Center 1304 is at 2.348992 4.869130 -1.734133 ESP Fit Center 1305 is at 1.094510 3.493029 -1.734133 ESP Fit Center 1306 is at 3.329256 3.285950 -1.734133 ESP Fit Center 1307 is at 3.044978 3.707409 -1.928194 ESP Fit Center 1308 is at 2.937311 4.109227 -1.928194 ESP Fit Center 1309 is at 2.643160 4.403378 -1.928194 ESP Fit Center 1310 is at 2.241343 4.511045 -1.928194 ESP Fit Center 1311 is at 1.839525 4.403378 -1.928194 ESP Fit Center 1312 is at 1.545374 4.109227 -1.928194 ESP Fit Center 1313 is at 1.437708 3.707409 -1.928194 ESP Fit Center 1314 is at 1.545374 3.305592 -1.928194 ESP Fit Center 1315 is at 2.937311 3.305592 -1.928194 ESP Fit Center 1316 is at 2.651032 3.707409 -2.047696 ESP Fit Center 1317 is at 2.446188 4.062211 -2.047696 ESP Fit Center 1318 is at 2.036498 4.062211 -2.047696 ESP Fit Center 1319 is at 1.831653 3.707409 -2.047696 ESP Fit Center 1320 is at 2.036498 3.352608 -2.047696 ESP Fit Center 1321 is at 2.446188 3.352608 -2.047696 ESP Fit Center 1322 is at 2.241343 3.707409 -2.088046 ESP Fit Center 1323 is at 3.304451 1.552984 1.674113 ESP Fit Center 1324 is at 3.711958 1.552984 1.631282 ESP Fit Center 1325 is at 3.508205 1.905895 1.631282 ESP Fit Center 1326 is at 3.100698 1.200073 1.631282 ESP Fit Center 1327 is at 3.508205 1.200073 1.631282 ESP Fit Center 1328 is at 4.101655 1.552984 1.504662 ESP Fit Center 1329 is at 3.994850 1.951586 1.504662 ESP Fit Center 1330 is at 3.703053 2.243383 1.504662 ESP Fit Center 1331 is at 3.703053 0.862585 1.504662 ESP Fit Center 1332 is at 3.994850 1.154382 1.504662 ESP Fit Center 1333 is at 4.456510 1.552984 1.299786 ESP Fit Center 1334 is at 4.378714 1.969156 1.299786 ESP Fit Center 1335 is at 4.155833 2.329121 1.299786 ESP Fit Center 1336 is at 3.817968 2.584265 1.299786 ESP Fit Center 1337 is at 4.378714 1.136812 1.299786 ESP Fit Center 1338 is at 4.761015 1.552984 1.025608 ESP Fit Center 1339 is at 4.702014 1.963345 1.025608 ESP Fit Center 1340 is at 4.529791 2.340462 1.025608 ESP Fit Center 1341 is at 4.258298 2.653781 1.025608 ESP Fit Center 1342 is at 3.909530 2.877921 1.025608 ESP Fit Center 1343 is at 5.001861 1.552984 0.694113 ESP Fit Center 1344 is at 4.948534 1.975113 0.694113 ESP Fit Center 1345 is at 4.791903 2.370717 0.694113 ESP Fit Center 1346 is at 4.541810 2.714941 0.694113 ESP Fit Center 1347 is at 5.168522 1.552984 0.319786 ESP Fit Center 1348 is at 5.121786 1.967779 0.319786 ESP Fit Center 1349 is at 4.983921 2.361774 0.319786 ESP Fit Center 1350 is at 4.761840 2.715213 0.319786 ESP Fit Center 1351 is at 4.466680 3.010373 0.319786 ESP Fit Center 1352 is at 5.253714 1.552984 -0.081012 ESP Fit Center 1353 is at 5.208141 1.972018 -0.081012 ESP Fit Center 1354 is at 5.073554 2.371458 -0.081012 ESP Fit Center 1355 is at 4.856246 2.732628 -0.081012 ESP Fit Center 1356 is at 4.566377 3.038638 -0.081012 ESP Fit Center 1357 is at 5.253714 1.552984 -0.490763 ESP Fit Center 1358 is at 5.208141 1.972018 -0.490763 ESP Fit Center 1359 is at 5.073554 2.371458 -0.490763 ESP Fit Center 1360 is at 4.856246 2.732628 -0.490763 ESP Fit Center 1361 is at 4.566377 3.038638 -0.490763 ESP Fit Center 1362 is at 5.121786 1.967779 -0.891561 ESP Fit Center 1363 is at 4.983921 2.361774 -0.891561 ESP Fit Center 1364 is at 4.761840 2.715213 -0.891561 ESP Fit Center 1365 is at 4.466680 3.010373 -0.891561 ESP Fit Center 1366 is at 4.948534 1.975113 -1.265887 ESP Fit Center 1367 is at 4.791903 2.370717 -1.265887 ESP Fit Center 1368 is at 4.541810 2.714941 -1.265887 ESP Fit Center 1369 is at 4.213969 2.986154 -1.265887 ESP Fit Center 1370 is at 4.702014 1.963345 -1.597383 ESP Fit Center 1371 is at 4.529791 2.340462 -1.597383 ESP Fit Center 1372 is at 4.258298 2.653781 -1.597383 ESP Fit Center 1373 is at 3.909530 2.877921 -1.597383 ESP Fit Center 1374 is at 3.511742 2.994722 -1.597383 ESP Fit Center 1375 is at 4.456510 1.552984 -1.871561 ESP Fit Center 1376 is at 4.378714 1.969156 -1.871561 ESP Fit Center 1377 is at 4.155833 2.329121 -1.871561 ESP Fit Center 1378 is at 3.817968 2.584265 -1.871561 ESP Fit Center 1379 is at 3.410750 2.700128 -1.871561 ESP Fit Center 1380 is at 4.101655 1.552984 -2.076437 ESP Fit Center 1381 is at 3.994850 1.951586 -2.076437 ESP Fit Center 1382 is at 3.703053 2.243383 -2.076437 ESP Fit Center 1383 is at 3.304451 2.350188 -2.076437 ESP Fit Center 1384 is at 2.905849 2.243383 -2.076437 ESP Fit Center 1385 is at 2.507247 1.552984 -2.076437 ESP Fit Center 1386 is at 3.711958 1.552984 -2.203057 ESP Fit Center 1387 is at 3.508205 1.905895 -2.203057 ESP Fit Center 1388 is at 3.100698 1.905895 -2.203057 ESP Fit Center 1389 is at 2.896944 1.552984 -2.203057 ESP Fit Center 1390 is at 3.304451 1.552984 -2.245887 ESP Fit Center 1391 is at 3.649119 4.115860 1.596077 ESP Fit Center 1392 is at 3.431711 4.492422 1.596077 ESP Fit Center 1393 is at 4.054303 4.115860 1.428244 ESP Fit Center 1394 is at 3.941765 4.535860 1.428244 ESP Fit Center 1395 is at 3.634303 4.843322 1.428244 ESP Fit Center 1396 is at 3.214303 4.955860 1.428244 ESP Fit Center 1397 is at 3.941765 3.695860 1.428244 ESP Fit Center 1398 is at 4.402243 4.115860 1.161261 ESP Fit Center 1399 is at 4.322024 4.544993 1.161261 ESP Fit Center 1400 is at 4.092201 4.916170 1.161261 ESP Fit Center 1401 is at 3.743814 5.179260 1.161261 ESP Fit Center 1402 is at 3.323913 5.298732 1.161261 ESP Fit Center 1403 is at 4.092201 3.315551 1.161261 ESP Fit Center 1404 is at 4.322024 3.686727 1.161261 ESP Fit Center 1405 is at 4.669226 4.115860 0.813321 ESP Fit Center 1406 is at 4.604588 4.544706 0.813321 ESP Fit Center 1407 is at 4.416417 4.935447 0.813321 ESP Fit Center 1408 is at 4.121433 5.253365 0.813321 ESP Fit Center 1409 is at 3.745846 5.470210 0.813321 ESP Fit Center 1410 is at 3.323030 5.566715 0.813321 ESP Fit Center 1411 is at 4.121433 2.978356 0.813321 ESP Fit Center 1412 is at 4.416417 3.296273 0.813321 ESP Fit Center 1413 is at 4.604588 3.687014 0.813321 ESP Fit Center 1414 is at 4.837059 4.115860 0.408137 ESP Fit Center 1415 is at 4.781765 4.535860 0.408137 ESP Fit Center 1416 is at 4.619651 4.927238 0.408137 ESP Fit Center 1417 is at 4.361765 5.263322 0.408137 ESP Fit Center 1418 is at 4.025681 5.521208 0.408137 ESP Fit Center 1419 is at 3.634303 5.683322 0.408137 ESP Fit Center 1420 is at 3.214303 5.738616 0.408137 ESP Fit Center 1421 is at 4.619651 3.304483 0.408137 ESP Fit Center 1422 is at 4.781765 3.695860 0.408137 ESP Fit Center 1423 is at 4.894303 4.115860 -0.026679 ESP Fit Center 1424 is at 4.841523 4.533659 -0.026679 ESP Fit Center 1425 is at 4.686499 4.925206 -0.026679 ESP Fit Center 1426 is at 4.438971 5.265899 -0.026679 ESP Fit Center 1427 is at 4.114492 5.534331 -0.026679 ESP Fit Center 1428 is at 3.733452 5.713635 -0.026679 ESP Fit Center 1429 is at 3.319791 5.792545 -0.026679 ESP Fit Center 1430 is at 4.686499 3.306514 -0.026679 ESP Fit Center 1431 is at 4.841523 3.698061 -0.026679 ESP Fit Center 1432 is at 4.837059 4.115860 -0.461495 ESP Fit Center 1433 is at 4.781765 4.535860 -0.461495 ESP Fit Center 1434 is at 4.619651 4.927238 -0.461495 ESP Fit Center 1435 is at 4.361765 5.263322 -0.461495 ESP Fit Center 1436 is at 4.025681 5.521208 -0.461495 ESP Fit Center 1437 is at 3.634303 5.683322 -0.461495 ESP Fit Center 1438 is at 3.214303 5.738616 -0.461495 ESP Fit Center 1439 is at 4.619651 3.304483 -0.461495 ESP Fit Center 1440 is at 4.781765 3.695860 -0.461495 ESP Fit Center 1441 is at 4.669226 4.115860 -0.866679 ESP Fit Center 1442 is at 4.604588 4.544706 -0.866679 ESP Fit Center 1443 is at 4.416417 4.935447 -0.866679 ESP Fit Center 1444 is at 4.121433 5.253365 -0.866679 ESP Fit Center 1445 is at 3.745846 5.470210 -0.866679 ESP Fit Center 1446 is at 3.323030 5.566715 -0.866679 ESP Fit Center 1447 is at 2.890553 5.534305 -0.866679 ESP Fit Center 1448 is at 4.416417 3.296273 -0.866679 ESP Fit Center 1449 is at 4.604588 3.687014 -0.866679 ESP Fit Center 1450 is at 4.402243 4.115860 -1.214618 ESP Fit Center 1451 is at 4.322024 4.544993 -1.214618 ESP Fit Center 1452 is at 4.092201 4.916170 -1.214618 ESP Fit Center 1453 is at 3.743814 5.179260 -1.214618 ESP Fit Center 1454 is at 3.323913 5.298732 -1.214618 ESP Fit Center 1455 is at 4.092201 3.315551 -1.214618 ESP Fit Center 1456 is at 4.322024 3.686727 -1.214618 ESP Fit Center 1457 is at 4.054303 4.115860 -1.481601 ESP Fit Center 1458 is at 3.941765 4.535860 -1.481601 ESP Fit Center 1459 is at 3.634303 4.843322 -1.481601 ESP Fit Center 1460 is at 3.214303 4.955860 -1.481601 ESP Fit Center 1461 is at 3.941765 3.695860 -1.481601 ESP Fit Center 1462 is at 3.649119 4.115860 -1.649434 ESP Fit Center 1463 is at 3.431711 4.492422 -1.649434 ESP Fit Center 1464 is at 3.949788 0.554802 1.490885 ESP Fit Center 1465 is at 2.450184 -1.787163 -0.449262 ESP Fit Center 1466 is at 2.346762 -1.696178 -0.858951 ESP Fit Center 1467 is at 3.773862 1.197369 -2.195348 ESP Fit Center 1468 is at 3.655637 0.848953 -2.389409 ESP Fit Center 1469 is at 5.748635 1.286150 -0.161383 ESP Fit Center 1470 is at 5.374482 1.469680 -0.161383 ESP Fit Center 1471 is at 6.551885 -1.273995 -0.161383 ESP Fit Center 1472 is at 6.759155 -0.461760 -0.571073 ESP Fit Center 1473 is at 6.718804 -0.052070 -0.571073 ESP Fit Center 1474 is at 6.599302 0.341875 -0.571073 ESP Fit Center 1475 is at 5.825852 1.284326 -0.571073 ESP Fit Center 1476 is at 5.462790 1.478387 -0.571073 ESP Fit Center 1477 is at 6.599302 -1.265395 -0.571073 ESP Fit Center 1478 is at 6.718804 -0.871450 -0.571073 ESP Fit Center 1479 is at 6.551885 -1.273995 -0.980762 ESP Fit Center 1480 is at 6.676643 -0.876364 -0.980762 ESP Fit Center 1481 is at 3.855520 -0.461760 -2.511220 ESP Fit Center 1482 is at 3.963186 -0.863577 -2.511220 ESP Fit Center 1483 is at 2.256611 -1.639603 -0.922457 ESP Fit Center 1484 is at 1.961302 -1.592251 -1.357273 ESP Fit Center 1485 is at 2.361810 -1.722385 -1.357273 ESP Fit Center 1486 is at 1.529150 -1.219603 -1.792089 ESP Fit Center 1487 is at 1.865233 -1.477489 -1.792089 ESP Fit Center 1488 is at 2.256611 -1.639603 -1.792089 ESP Fit Center 1489 is at 2.676611 -1.694897 -1.792089 ESP Fit Center 1490 is at 2.785337 1.378712 -2.197273 ESP Fit Center 1491 is at 2.352860 1.346303 -2.197273 ESP Fit Center 1492 is at 1.949150 1.187858 -2.197273 ESP Fit Center 1493 is at 1.610077 0.917457 -2.197273 ESP Fit Center 1494 is at 1.365771 0.559125 -2.197273 ESP Fit Center 1495 is at 1.237938 0.144703 -2.197273 ESP Fit Center 1496 is at 1.237938 -0.288987 -2.197273 ESP Fit Center 1497 is at 1.365771 -0.703409 -2.197273 ESP Fit Center 1498 is at 1.610077 -1.061741 -2.197273 ESP Fit Center 1499 is at 1.949150 -1.332142 -2.197273 ESP Fit Center 1500 is at 2.352860 -1.490587 -2.197273 ESP Fit Center 1501 is at 2.785337 -1.522996 -2.197273 ESP Fit Center 1502 is at 3.864550 -0.072142 -2.545213 ESP Fit Center 1503 is at 3.784331 0.356991 -2.545213 ESP Fit Center 1504 is at 3.554509 0.728168 -2.545213 ESP Fit Center 1505 is at 3.206121 0.991258 -2.545213 ESP Fit Center 1506 is at 2.786220 1.110730 -2.545213 ESP Fit Center 1507 is at 2.351516 1.070449 -2.545213 ESP Fit Center 1508 is at 1.960717 0.875854 -2.545213 ESP Fit Center 1509 is at 1.666604 0.553227 -2.545213 ESP Fit Center 1510 is at 1.508898 0.146141 -2.545213 ESP Fit Center 1511 is at 1.508898 -0.290425 -2.545213 ESP Fit Center 1512 is at 1.666604 -0.697512 -2.545213 ESP Fit Center 1513 is at 1.960717 -1.020138 -2.545213 ESP Fit Center 1514 is at 2.351516 -1.214733 -2.545213 ESP Fit Center 1515 is at 2.786220 -1.255014 -2.545213 ESP Fit Center 1516 is at 3.206121 -1.135542 -2.545213 ESP Fit Center 1517 is at 3.554509 -0.872452 -2.545213 ESP Fit Center 1518 is at 3.784331 -0.501275 -2.545213 ESP Fit Center 1519 is at 3.516611 -0.072142 -2.812196 ESP Fit Center 1520 is at 3.404072 0.347858 -2.812196 ESP Fit Center 1521 is at 3.096611 0.655319 -2.812196 ESP Fit Center 1522 is at 2.676611 0.767858 -2.812196 ESP Fit Center 1523 is at 2.256611 0.655319 -2.812196 ESP Fit Center 1524 is at 1.949150 0.347858 -2.812196 ESP Fit Center 1525 is at 1.836611 -0.072142 -2.812196 ESP Fit Center 1526 is at 1.949150 -0.492142 -2.812196 ESP Fit Center 1527 is at 2.256611 -0.799603 -2.812196 ESP Fit Center 1528 is at 2.676611 -0.912142 -2.812196 ESP Fit Center 1529 is at 3.096611 -0.799603 -2.812196 ESP Fit Center 1530 is at 3.404072 -0.492142 -2.812196 ESP Fit Center 1531 is at 3.111427 -0.072142 -2.980029 ESP Fit Center 1532 is at 2.894019 0.304420 -2.980029 ESP Fit Center 1533 is at 2.459203 0.304420 -2.980029 ESP Fit Center 1534 is at 2.241795 -0.072142 -2.980029 ESP Fit Center 1535 is at 2.459203 -0.448704 -2.980029 ESP Fit Center 1536 is at 2.894019 -0.448704 -2.980029 ESP Fit Center 1537 is at 2.676611 -0.072142 -3.037273 ESP Fit Center 1538 is at 2.756634 -0.287142 2.104372 ESP Fit Center 1539 is at 3.191450 -0.287142 2.047128 ESP Fit Center 1540 is at 2.974042 0.089420 2.047128 ESP Fit Center 1541 is at 2.539226 0.089420 2.047128 ESP Fit Center 1542 is at 2.321818 -0.287142 2.047128 ESP Fit Center 1543 is at 2.539226 -0.663703 2.047128 ESP Fit Center 1544 is at 3.484096 0.132858 1.879295 ESP Fit Center 1545 is at 3.176634 0.440320 1.879295 ESP Fit Center 1546 is at 2.756634 0.552858 1.879295 ESP Fit Center 1547 is at 2.336634 0.440320 1.879295 ESP Fit Center 1548 is at 2.029173 0.132858 1.879295 ESP Fit Center 1549 is at 1.916634 -0.287142 1.879295 ESP Fit Center 1550 is at 2.029173 -0.707142 1.879295 ESP Fit Center 1551 is at 3.864355 0.141992 1.612312 ESP Fit Center 1552 is at 3.634532 0.513168 1.612312 ESP Fit Center 1553 is at 3.286144 0.776258 1.612312 ESP Fit Center 1554 is at 2.866243 0.895730 1.612312 ESP Fit Center 1555 is at 2.431539 0.855449 1.612312 ESP Fit Center 1556 is at 2.040741 0.660854 1.612312 ESP Fit Center 1557 is at 1.746628 0.338228 1.612312 ESP Fit Center 1558 is at 1.588922 -0.068858 1.612312 ESP Fit Center 1559 is at 1.588922 -0.505425 1.612312 ESP Fit Center 1560 is at 1.746628 -0.912511 1.612312 ESP Fit Center 1561 is at 1.445794 -0.918409 1.264372 ESP Fit Center 1562 is at 1.690100 -1.276740 1.264372 ESP Fit Center 1563 is at 2.041325 -1.807251 0.424372 ESP Fit Center 1564 is at 2.336634 -1.854603 -0.010444 ESP Fit Center 1565 is at 6.293129 -1.909050 0.428545 ESP Fit Center 1566 is at 6.487190 -1.909050 0.065483 ESP Fit Center 1567 is at 6.441830 -1.491976 0.065483 ESP Fit Center 1568 is at 6.307872 -2.723697 0.065483 ESP Fit Center 1569 is at 6.441830 -2.326124 0.065483 ESP Fit Center 1570 is at 6.606692 -1.909050 -0.328462 ESP Fit Center 1571 is at 6.564531 -1.494446 -0.328462 ESP Fit Center 1572 is at 6.237527 -3.085662 -0.328462 ESP Fit Center 1573 is at 6.439773 -2.721285 -0.328462 ESP Fit Center 1574 is at 6.564531 -2.323655 -0.328462 ESP Fit Center 1575 is at 6.647043 -1.909050 -0.738152 ESP Fit Center 1576 is at 6.606692 -1.499361 -0.738152 ESP Fit Center 1577 is at 2.447043 -1.909050 -0.738152 ESP Fit Center 1578 is at 2.487394 -2.318740 -0.738152 ESP Fit Center 1579 is at 6.031967 -3.393974 -0.738152 ESP Fit Center 1580 is at 6.293129 -3.075748 -0.738152 ESP Fit Center 1581 is at 6.487190 -2.712685 -0.738152 ESP Fit Center 1582 is at 6.606692 -2.318740 -0.738152 ESP Fit Center 1583 is at 6.606692 -1.909050 -1.147842 ESP Fit Center 1584 is at 6.564531 -1.494446 -1.147842 ESP Fit Center 1585 is at 2.497961 -2.117421 -1.147842 ESP Fit Center 1586 is at 2.581851 -2.525633 -1.147842 ESP Fit Center 1587 is at 2.746196 -2.908602 -1.147842 ESP Fit Center 1588 is at 5.966073 -3.401869 -1.147842 ESP Fit Center 1589 is at 6.237527 -3.085662 -1.147842 ESP Fit Center 1590 is at 6.439773 -2.721285 -1.147842 ESP Fit Center 1591 is at 6.564531 -2.323655 -1.147842 ESP Fit Center 1592 is at 6.487190 -1.909050 -1.541787 ESP Fit Center 1593 is at 6.441830 -1.491976 -1.541787 ESP Fit Center 1594 is at 2.618269 -2.118817 -1.541787 ESP Fit Center 1595 is at 2.708456 -2.528542 -1.541787 ESP Fit Center 1596 is at 2.884614 -2.909300 -1.541787 ESP Fit Center 1597 is at 3.138505 -3.243288 -1.541787 ESP Fit Center 1598 is at 3.458257 -3.514889 -1.541787 ESP Fit Center 1599 is at 6.242391 -1.491184 -1.904850 ESP Fit Center 1600 is at 2.800957 -1.909050 -1.904850 ESP Fit Center 1601 is at 2.851695 -2.326916 -1.904850 ESP Fit Center 1602 is at 3.000960 -2.720497 -1.904850 ESP Fit Center 1603 is at 3.240078 -3.066919 -1.904850 ESP Fit Center 1604 is at 3.122268 -1.490699 -2.223076 ESP Fit Center 1605 is at 3.062119 -1.909050 -2.223076 ESP Fit Center 1606 is at 3.122268 -2.327402 -2.223076 ESP Fit Center 1607 is at 3.843950 -0.978005 -2.484238 ESP Fit Center 1608 is at 3.555097 -1.294863 -2.484238 ESP Fit Center 1609 is at 3.400211 -1.694670 -2.484238 ESP Fit Center 1610 is at 5.210832 -0.244041 2.034209 ESP Fit Center 1611 is at 5.645648 -0.244041 1.976965 ESP Fit Center 1612 is at 5.428240 0.132521 1.976965 ESP Fit Center 1613 is at 4.993424 0.132521 1.976965 ESP Fit Center 1614 is at 4.776016 -0.244041 1.976965 ESP Fit Center 1615 is at 5.428240 -0.620602 1.976965 ESP Fit Center 1616 is at 6.050832 -0.244041 1.809132 ESP Fit Center 1617 is at 5.938293 0.175959 1.809132 ESP Fit Center 1618 is at 5.630832 0.483421 1.809132 ESP Fit Center 1619 is at 5.210832 0.595959 1.809132 ESP Fit Center 1620 is at 4.790832 0.483421 1.809132 ESP Fit Center 1621 is at 4.483371 0.175959 1.809132 ESP Fit Center 1622 is at 5.630832 -0.971502 1.809132 ESP Fit Center 1623 is at 5.938293 -0.664041 1.809132 ESP Fit Center 1624 is at 6.398771 -0.244041 1.542149 ESP Fit Center 1625 is at 6.318552 0.185092 1.542149 ESP Fit Center 1626 is at 6.088730 0.556269 1.542149 ESP Fit Center 1627 is at 5.740342 0.819359 1.542149 ESP Fit Center 1628 is at 5.320441 0.938831 1.542149 ESP Fit Center 1629 is at 4.885737 0.898550 1.542149 ESP Fit Center 1630 is at 4.494939 0.703955 1.542149 ESP Fit Center 1631 is at 4.200826 0.381329 1.542149 ESP Fit Center 1632 is at 4.043119 -0.025757 1.542149 ESP Fit Center 1633 is at 5.740342 -1.307440 1.542149 ESP Fit Center 1634 is at 6.088730 -1.044350 1.542149 ESP Fit Center 1635 is at 6.318552 -0.673174 1.542149 ESP Fit Center 1636 is at 6.665755 -0.244041 1.194209 ESP Fit Center 1637 is at 6.601116 0.184805 1.194209 ESP Fit Center 1638 is at 6.412945 0.575546 1.194209 ESP Fit Center 1639 is at 6.117961 0.893464 1.194209 ESP Fit Center 1640 is at 5.742375 1.110309 1.194209 ESP Fit Center 1641 is at 5.319558 1.206814 1.194209 ESP Fit Center 1642 is at 4.887081 1.174404 1.194209 ESP Fit Center 1643 is at 4.483371 1.015959 1.194209 ESP Fit Center 1644 is at 6.117961 -1.381545 1.194209 ESP Fit Center 1645 is at 6.412945 -1.063628 1.194209 ESP Fit Center 1646 is at 6.601116 -0.672887 1.194209 ESP Fit Center 1647 is at 6.833587 -0.244041 0.789025 ESP Fit Center 1648 is at 6.778293 0.175959 0.789025 ESP Fit Center 1649 is at 6.616179 0.567337 0.789025 ESP Fit Center 1650 is at 6.358293 0.903421 0.789025 ESP Fit Center 1651 is at 6.022210 1.161307 0.789025 ESP Fit Center 1652 is at 5.630832 1.323421 0.789025 ESP Fit Center 1653 is at 5.210832 1.378715 0.789025 ESP Fit Center 1654 is at 6.022210 -1.649388 0.789025 ESP Fit Center 1655 is at 6.358293 -1.391502 0.789025 ESP Fit Center 1656 is at 6.616179 -1.055418 0.789025 ESP Fit Center 1657 is at 6.778293 -0.664041 0.789025 ESP Fit Center 1658 is at 6.890832 -0.244041 0.354209 ESP Fit Center 1659 is at 6.838052 0.173758 0.354209 ESP Fit Center 1660 is at 6.683027 0.565305 0.354209 ESP Fit Center 1661 is at 6.435499 0.905998 0.354209 ESP Fit Center 1662 is at 6.111021 1.174430 0.354209 ESP Fit Center 1663 is at 5.729980 1.353734 0.354209 ESP Fit Center 1664 is at 5.316320 1.432644 0.354209 ESP Fit Center 1665 is at 6.435499 -1.394080 0.354209 ESP Fit Center 1666 is at 6.683027 -1.053387 0.354209 ESP Fit Center 1667 is at 6.838052 -0.661840 0.354209 ESP Fit Center 1668 is at 6.833587 -0.244041 -0.080607 ESP Fit Center 1669 is at 6.778293 0.175959 -0.080607 ESP Fit Center 1670 is at 6.616179 0.567337 -0.080607 ESP Fit Center 1671 is at 6.358293 0.903421 -0.080607 ESP Fit Center 1672 is at 6.022210 1.161307 -0.080607 ESP Fit Center 1673 is at 6.616179 -1.055418 -0.080607 ESP Fit Center 1674 is at 6.778293 -0.664041 -0.080607 ESP Fit Center 1675 is at 6.376590 0.795821 -0.600175 ESP Fit Center 1676 is at 6.081606 1.113738 -0.600175 ESP Fit Center 1677 is at 6.797232 -0.023766 -1.005359 ESP Fit Center 1678 is at 6.741938 0.396234 -1.005359 ESP Fit Center 1679 is at 6.579824 0.787612 -1.005359 ESP Fit Center 1680 is at 6.321938 1.123695 -1.005359 ESP Fit Center 1681 is at 5.985854 1.381581 -1.005359 ESP Fit Center 1682 is at 5.594477 1.543695 -1.005359 ESP Fit Center 1683 is at 5.174477 1.598989 -1.005359 ESP Fit Center 1684 is at 6.741938 -0.443766 -1.005359 ESP Fit Center 1685 is at 6.854477 -0.023766 -1.440175 ESP Fit Center 1686 is at 6.801696 0.394033 -1.440175 ESP Fit Center 1687 is at 6.646672 0.785580 -1.440175 ESP Fit Center 1688 is at 6.399144 1.126273 -1.440175 ESP Fit Center 1689 is at 6.074666 1.394705 -1.440175 ESP Fit Center 1690 is at 5.693625 1.574009 -1.440175 ESP Fit Center 1691 is at 5.279965 1.652919 -1.440175 ESP Fit Center 1692 is at 6.646672 -0.833112 -1.440175 ESP Fit Center 1693 is at 6.801696 -0.441565 -1.440175 ESP Fit Center 1694 is at 6.797232 -0.023766 -1.874991 ESP Fit Center 1695 is at 6.741938 0.396234 -1.874991 ESP Fit Center 1696 is at 6.579824 0.787612 -1.874991 ESP Fit Center 1697 is at 6.321938 1.123695 -1.874991 ESP Fit Center 1698 is at 5.985854 1.381581 -1.874991 ESP Fit Center 1699 is at 5.594477 1.543695 -1.874991 ESP Fit Center 1700 is at 5.174477 1.598989 -1.874991 ESP Fit Center 1701 is at 4.754477 1.543695 -1.874991 ESP Fit Center 1702 is at 6.321938 -1.171227 -1.874991 ESP Fit Center 1703 is at 6.579824 -0.835144 -1.874991 ESP Fit Center 1704 is at 6.741938 -0.443766 -1.874991 ESP Fit Center 1705 is at 6.629399 -0.023766 -2.280175 ESP Fit Center 1706 is at 6.564761 0.405080 -2.280175 ESP Fit Center 1707 is at 6.376590 0.795821 -2.280175 ESP Fit Center 1708 is at 6.081606 1.113738 -2.280175 ESP Fit Center 1709 is at 5.706019 1.330583 -2.280175 ESP Fit Center 1710 is at 5.283203 1.427088 -2.280175 ESP Fit Center 1711 is at 4.850726 1.394679 -2.280175 ESP Fit Center 1712 is at 4.447015 1.236234 -2.280175 ESP Fit Center 1713 is at 4.107943 0.965833 -2.280175 ESP Fit Center 1714 is at 6.081606 -1.161270 -2.280175 ESP Fit Center 1715 is at 6.376590 -0.843353 -2.280175 ESP Fit Center 1716 is at 6.564761 -0.452612 -2.280175 ESP Fit Center 1717 is at 6.362416 -0.023766 -2.628115 ESP Fit Center 1718 is at 6.282197 0.405367 -2.628115 ESP Fit Center 1719 is at 6.052374 0.776544 -2.628115 ESP Fit Center 1720 is at 5.703987 1.039634 -2.628115 ESP Fit Center 1721 is at 5.284086 1.159106 -2.628115 ESP Fit Center 1722 is at 4.849381 1.118825 -2.628115 ESP Fit Center 1723 is at 4.458583 0.924230 -2.628115 ESP Fit Center 1724 is at 4.164470 0.601604 -2.628115 ESP Fit Center 1725 is at 4.006764 0.194517 -2.628115 ESP Fit Center 1726 is at 4.006764 -0.242049 -2.628115 ESP Fit Center 1727 is at 4.164470 -0.649135 -2.628115 ESP Fit Center 1728 is at 4.458583 -0.971762 -2.628115 ESP Fit Center 1729 is at 5.703987 -1.087166 -2.628115 ESP Fit Center 1730 is at 6.052374 -0.824076 -2.628115 ESP Fit Center 1731 is at 6.282197 -0.452899 -2.628115 ESP Fit Center 1732 is at 6.014477 -0.023766 -2.895098 ESP Fit Center 1733 is at 5.901938 0.396234 -2.895098 ESP Fit Center 1734 is at 5.594477 0.703695 -2.895098 ESP Fit Center 1735 is at 5.174477 0.816234 -2.895098 ESP Fit Center 1736 is at 4.754477 0.703695 -2.895098 ESP Fit Center 1737 is at 4.447015 0.396234 -2.895098 ESP Fit Center 1738 is at 4.334477 -0.023766 -2.895098 ESP Fit Center 1739 is at 4.447015 -0.443766 -2.895098 ESP Fit Center 1740 is at 4.754477 -0.751227 -2.895098 ESP Fit Center 1741 is at 5.174477 -0.863766 -2.895098 ESP Fit Center 1742 is at 5.594477 -0.751227 -2.895098 ESP Fit Center 1743 is at 5.901938 -0.443766 -2.895098 ESP Fit Center 1744 is at 5.609293 -0.023766 -3.062930 ESP Fit Center 1745 is at 5.391885 0.352796 -3.062930 ESP Fit Center 1746 is at 4.957069 0.352796 -3.062930 ESP Fit Center 1747 is at 4.739661 -0.023766 -3.062930 ESP Fit Center 1748 is at 4.957069 -0.400328 -3.062930 ESP Fit Center 1749 is at 5.391885 -0.400328 -3.062930 ESP Fit Center 1750 is at 5.174477 -0.023766 -3.120175 ESP Fit Center 1751 is at 5.918147 -3.454283 -1.184748 ESP Fit Center 1752 is at 6.450686 -2.306821 -1.619564 ESP Fit Center 1753 is at 5.670875 -3.725292 -1.619564 ESP Fit Center 1754 is at 5.995353 -3.456861 -1.619564 ESP Fit Center 1755 is at 6.242881 -3.116168 -1.619564 ESP Fit Center 1756 is at 6.397906 -2.724620 -1.619564 ESP Fit Center 1757 is at 6.393441 -2.306821 -2.054380 ESP Fit Center 1758 is at 6.338147 -1.886821 -2.054380 ESP Fit Center 1759 is at 6.176033 -1.495444 -2.054380 ESP Fit Center 1760 is at 3.365339 -3.118199 -2.054380 ESP Fit Center 1761 is at 3.623225 -3.454283 -2.054380 ESP Fit Center 1762 is at 3.959308 -3.712169 -2.054380 ESP Fit Center 1763 is at 5.190686 -3.874283 -2.054380 ESP Fit Center 1764 is at 5.582064 -3.712169 -2.054380 ESP Fit Center 1765 is at 5.918147 -3.454283 -2.054380 ESP Fit Center 1766 is at 6.176033 -3.118199 -2.054380 ESP Fit Center 1767 is at 6.338147 -2.726821 -2.054380 ESP Fit Center 1768 is at 6.225609 -2.306821 -2.459564 ESP Fit Center 1769 is at 6.160971 -1.877975 -2.459564 ESP Fit Center 1770 is at 5.972800 -1.487234 -2.459564 ESP Fit Center 1771 is at 3.332014 -2.089976 -2.459564 ESP Fit Center 1772 is at 3.332014 -2.523666 -2.459564 ESP Fit Center 1773 is at 3.459846 -2.938089 -2.459564 ESP Fit Center 1774 is at 3.704152 -3.296420 -2.459564 ESP Fit Center 1775 is at 4.043225 -3.566821 -2.459564 ESP Fit Center 1776 is at 4.446935 -3.725266 -2.459564 ESP Fit Center 1777 is at 4.879413 -3.757676 -2.459564 ESP Fit Center 1778 is at 5.302229 -3.661171 -2.459564 ESP Fit Center 1779 is at 5.677815 -3.444326 -2.459564 ESP Fit Center 1780 is at 5.972800 -3.126408 -2.459564 ESP Fit Center 1781 is at 6.160971 -2.735667 -2.459564 ESP Fit Center 1782 is at 5.958625 -2.306821 -2.807503 ESP Fit Center 1783 is at 5.878407 -1.877688 -2.807503 ESP Fit Center 1784 is at 5.648584 -1.506512 -2.807503 ESP Fit Center 1785 is at 5.300196 -1.243422 -2.807503 ESP Fit Center 1786 is at 4.880295 -1.123950 -2.807503 ESP Fit Center 1787 is at 4.445591 -1.164231 -2.807503 ESP Fit Center 1788 is at 4.054793 -1.358825 -2.807503 ESP Fit Center 1789 is at 3.760680 -1.681452 -2.807503 ESP Fit Center 1790 is at 3.602974 -2.088538 -2.807503 ESP Fit Center 1791 is at 3.602974 -2.525105 -2.807503 ESP Fit Center 1792 is at 3.760680 -2.932191 -2.807503 ESP Fit Center 1793 is at 4.054793 -3.254817 -2.807503 ESP Fit Center 1794 is at 4.445591 -3.449412 -2.807503 ESP Fit Center 1795 is at 4.880295 -3.489693 -2.807503 ESP Fit Center 1796 is at 5.300196 -3.370221 -2.807503 ESP Fit Center 1797 is at 5.648584 -3.107131 -2.807503 ESP Fit Center 1798 is at 5.878407 -2.735955 -2.807503 ESP Fit Center 1799 is at 5.610686 -2.306821 -3.074487 ESP Fit Center 1800 is at 5.498147 -1.886821 -3.074487 ESP Fit Center 1801 is at 5.190686 -1.579360 -3.074487 ESP Fit Center 1802 is at 4.770686 -1.466821 -3.074487 ESP Fit Center 1803 is at 4.350686 -1.579360 -3.074487 ESP Fit Center 1804 is at 4.043225 -1.886821 -3.074487 ESP Fit Center 1805 is at 3.930686 -2.306821 -3.074487 ESP Fit Center 1806 is at 4.043225 -2.726821 -3.074487 ESP Fit Center 1807 is at 4.350686 -3.034283 -3.074487 ESP Fit Center 1808 is at 4.770686 -3.146821 -3.074487 ESP Fit Center 1809 is at 5.190686 -3.034283 -3.074487 ESP Fit Center 1810 is at 5.498147 -2.726821 -3.074487 ESP Fit Center 1811 is at 5.205502 -2.306821 -3.242319 ESP Fit Center 1812 is at 4.988094 -1.930260 -3.242319 ESP Fit Center 1813 is at 4.553278 -1.930260 -3.242319 ESP Fit Center 1814 is at 4.335870 -2.306821 -3.242319 ESP Fit Center 1815 is at 4.553278 -2.683383 -3.242319 ESP Fit Center 1816 is at 4.988094 -2.683383 -3.242319 ESP Fit Center 1817 is at 4.770686 -2.306821 -3.299564 ESP Fit Center 1818 is at -3.727276 1.725849 1.925100 ESP Fit Center 1819 is at -4.162092 1.725849 1.925100 ESP Fit Center 1820 is at -4.379500 1.349287 1.925100 ESP Fit Center 1821 is at -3.524684 2.076748 1.757267 ESP Fit Center 1822 is at -3.944684 2.189287 1.757267 ESP Fit Center 1823 is at -4.364684 2.076748 1.757267 ESP Fit Center 1824 is at -4.672145 1.769287 1.757267 ESP Fit Center 1825 is at -3.415174 2.412687 1.490284 ESP Fit Center 1826 is at -3.835075 2.532159 1.490284 ESP Fit Center 1827 is at -4.269779 2.491878 1.490284 ESP Fit Center 1828 is at -4.660577 2.297283 1.490284 ESP Fit Center 1829 is at -3.413141 2.703636 1.142344 ESP Fit Center 1830 is at -3.835957 2.800141 1.142344 ESP Fit Center 1831 is at -4.268435 2.767732 1.142344 ESP Fit Center 1832 is at -4.672145 2.609287 1.142344 ESP Fit Center 1833 is at -5.011218 2.338886 1.142344 ESP Fit Center 1834 is at -3.524684 2.916748 0.737160 ESP Fit Center 1835 is at -3.944684 2.972042 0.737160 ESP Fit Center 1836 is at -4.364684 2.916748 0.737160 ESP Fit Center 1837 is at -4.756061 2.754634 0.737160 ESP Fit Center 1838 is at -5.092145 2.496748 0.737160 ESP Fit Center 1839 is at -3.425535 2.947062 0.302344 ESP Fit Center 1840 is at -3.839196 3.025972 0.302344 ESP Fit Center 1841 is at -4.259484 2.999530 0.302344 ESP Fit Center 1842 is at -4.659993 2.869396 0.302344 ESP Fit Center 1843 is at -5.015556 2.643749 0.302344 ESP Fit Center 1844 is at -5.303832 2.336766 0.302344 ESP Fit Center 1845 is at -3.524684 2.916748 -0.132472 ESP Fit Center 1846 is at -3.944684 2.972042 -0.132472 ESP Fit Center 1847 is at -4.364684 2.916748 -0.132472 ESP Fit Center 1848 is at -4.756061 2.754634 -0.132472 ESP Fit Center 1849 is at -5.092145 2.496748 -0.132472 ESP Fit Center 1850 is at -5.350031 2.160665 -0.132472 ESP Fit Center 1851 is at -3.413141 2.703636 -0.537656 ESP Fit Center 1852 is at -3.835957 2.800141 -0.537656 ESP Fit Center 1853 is at -4.268435 2.767732 -0.537656 ESP Fit Center 1854 is at -4.672145 2.609287 -0.537656 ESP Fit Center 1855 is at -5.011218 2.338886 -0.537656 ESP Fit Center 1856 is at -5.255524 1.980554 -0.537656 ESP Fit Center 1857 is at -3.415174 2.412687 -0.885595 ESP Fit Center 1858 is at -3.835075 2.532159 -0.885595 ESP Fit Center 1859 is at -4.269779 2.491878 -0.885595 ESP Fit Center 1860 is at -4.660577 2.297283 -0.885595 ESP Fit Center 1861 is at -4.954690 1.974656 -0.885595 ESP Fit Center 1862 is at -3.944684 2.189287 -1.152578 ESP Fit Center 1863 is at -4.364684 2.076748 -1.152578 ESP Fit Center 1864 is at -4.672145 1.769287 -1.152578 ESP Fit Center 1865 is at -0.714118 5.016957 1.987086 ESP Fit Center 1866 is at -1.148934 5.016957 1.987086 ESP Fit Center 1867 is at -1.366342 4.640395 1.987086 ESP Fit Center 1868 is at -0.511526 5.367856 1.819253 ESP Fit Center 1869 is at -0.931526 5.480395 1.819253 ESP Fit Center 1870 is at -1.351526 5.367856 1.819253 ESP Fit Center 1871 is at -1.658988 5.060395 1.819253 ESP Fit Center 1872 is at -1.771526 4.640395 1.819253 ESP Fit Center 1873 is at -1.658988 4.220395 1.819253 ESP Fit Center 1874 is at -0.402016 5.703795 1.552270 ESP Fit Center 1875 is at -0.821917 5.823267 1.552270 ESP Fit Center 1876 is at -1.256621 5.782986 1.552270 ESP Fit Center 1877 is at -1.647420 5.588391 1.552270 ESP Fit Center 1878 is at -1.941533 5.265764 1.552270 ESP Fit Center 1879 is at -2.099239 4.858678 1.552270 ESP Fit Center 1880 is at -2.099239 4.422112 1.552270 ESP Fit Center 1881 is at -1.941533 4.015025 1.552270 ESP Fit Center 1882 is at -0.399983 5.994744 1.204331 ESP Fit Center 1883 is at -0.822800 6.091249 1.204331 ESP Fit Center 1884 is at -1.255277 6.058840 1.204331 ESP Fit Center 1885 is at -1.658988 5.900395 1.204331 ESP Fit Center 1886 is at -1.998060 5.629994 1.204331 ESP Fit Center 1887 is at -2.242366 5.271662 1.204331 ESP Fit Center 1888 is at -2.370199 4.857240 1.204331 ESP Fit Center 1889 is at -2.370199 4.423550 1.204331 ESP Fit Center 1890 is at -2.242366 4.009128 1.204331 ESP Fit Center 1891 is at -0.511526 6.207856 0.799147 ESP Fit Center 1892 is at -0.931526 6.263150 0.799147 ESP Fit Center 1893 is at -1.351526 6.207856 0.799147 ESP Fit Center 1894 is at -1.742904 6.045742 0.799147 ESP Fit Center 1895 is at -2.078988 5.787856 0.799147 ESP Fit Center 1896 is at -2.336874 5.451773 0.799147 ESP Fit Center 1897 is at -2.498988 5.060395 0.799147 ESP Fit Center 1898 is at -2.554282 4.640395 0.799147 ESP Fit Center 1899 is at -2.498988 4.220395 0.799147 ESP Fit Center 1900 is at -0.412378 6.238170 0.364331 ESP Fit Center 1901 is at -0.826038 6.317080 0.364331 ESP Fit Center 1902 is at -1.246327 6.290638 0.364331 ESP Fit Center 1903 is at -1.646835 6.160504 0.364331 ESP Fit Center 1904 is at -2.002399 5.934857 0.364331 ESP Fit Center 1905 is at -2.290675 5.627874 0.364331 ESP Fit Center 1906 is at -2.493551 5.258844 0.364331 ESP Fit Center 1907 is at -2.598279 4.850955 0.364331 ESP Fit Center 1908 is at -2.598279 4.429835 0.364331 ESP Fit Center 1909 is at -2.493551 4.021946 0.364331 ESP Fit Center 1910 is at -0.511526 6.207856 -0.070485 ESP Fit Center 1911 is at -0.931526 6.263150 -0.070485 ESP Fit Center 1912 is at -1.351526 6.207856 -0.070485 ESP Fit Center 1913 is at -1.742904 6.045742 -0.070485 ESP Fit Center 1914 is at -2.078988 5.787856 -0.070485 ESP Fit Center 1915 is at -2.336874 5.451773 -0.070485 ESP Fit Center 1916 is at -2.498988 5.060395 -0.070485 ESP Fit Center 1917 is at -2.554282 4.640395 -0.070485 ESP Fit Center 1918 is at -2.498988 4.220395 -0.070485 ESP Fit Center 1919 is at -0.399983 5.994744 -0.475669 ESP Fit Center 1920 is at -0.822800 6.091249 -0.475669 ESP Fit Center 1921 is at -1.255277 6.058840 -0.475669 ESP Fit Center 1922 is at -1.658988 5.900395 -0.475669 ESP Fit Center 1923 is at -1.998060 5.629994 -0.475669 ESP Fit Center 1924 is at -2.242366 5.271662 -0.475669 ESP Fit Center 1925 is at -2.370199 4.857240 -0.475669 ESP Fit Center 1926 is at -2.370199 4.423550 -0.475669 ESP Fit Center 1927 is at -2.242366 4.009128 -0.475669 ESP Fit Center 1928 is at -0.821917 5.823267 -0.823609 ESP Fit Center 1929 is at -1.256621 5.782986 -0.823609 ESP Fit Center 1930 is at -1.647420 5.588391 -0.823609 ESP Fit Center 1931 is at -1.941533 5.265764 -0.823609 ESP Fit Center 1932 is at -2.099239 4.858678 -0.823609 ESP Fit Center 1933 is at -2.099239 4.422112 -0.823609 ESP Fit Center 1934 is at -1.941533 4.015025 -0.823609 ESP Fit Center 1935 is at -0.931526 5.480395 -1.090592 ESP Fit Center 1936 is at -1.351526 5.367856 -1.090592 ESP Fit Center 1937 is at -1.658988 5.060395 -1.090592 ESP Fit Center 1938 is at -1.771526 4.640395 -1.090592 ESP Fit Center 1939 is at 1.583216 5.936409 1.889370 ESP Fit Center 1940 is at 1.148400 5.936409 1.889370 ESP Fit Center 1941 is at 2.205808 5.559847 1.721537 ESP Fit Center 1942 is at 2.093269 5.979847 1.721537 ESP Fit Center 1943 is at 1.785808 6.287309 1.721537 ESP Fit Center 1944 is at 1.365808 6.399847 1.721537 ESP Fit Center 1945 is at 0.945808 6.287309 1.721537 ESP Fit Center 1946 is at 0.638347 5.979847 1.721537 ESP Fit Center 1947 is at 2.553748 5.559847 1.454554 ESP Fit Center 1948 is at 2.473529 5.988980 1.454554 ESP Fit Center 1949 is at 2.243706 6.360157 1.454554 ESP Fit Center 1950 is at 1.895318 6.623247 1.454554 ESP Fit Center 1951 is at 1.475417 6.742719 1.454554 ESP Fit Center 1952 is at 1.040713 6.702438 1.454554 ESP Fit Center 1953 is at 0.649915 6.507843 1.454554 ESP Fit Center 1954 is at 0.355802 6.185217 1.454554 ESP Fit Center 1955 is at 2.820731 5.559847 1.106614 ESP Fit Center 1956 is at 2.756093 5.988693 1.106614 ESP Fit Center 1957 is at 2.567922 6.379434 1.106614 ESP Fit Center 1958 is at 2.272938 6.697352 1.106614 ESP Fit Center 1959 is at 1.897351 6.914197 1.106614 ESP Fit Center 1960 is at 1.474535 7.010702 1.106614 ESP Fit Center 1961 is at 1.042057 6.978292 1.106614 ESP Fit Center 1962 is at 0.638347 6.819847 1.106614 ESP Fit Center 1963 is at 0.299274 6.549446 1.106614 ESP Fit Center 1964 is at 0.054968 6.191115 1.106614 ESP Fit Center 1965 is at 2.933269 5.979847 0.701430 ESP Fit Center 1966 is at 2.771156 6.371225 0.701430 ESP Fit Center 1967 is at 2.513269 6.707309 0.701430 ESP Fit Center 1968 is at 2.177186 6.965195 0.701430 ESP Fit Center 1969 is at 1.785808 7.127309 0.701430 ESP Fit Center 1970 is at 1.365808 7.182603 0.701430 ESP Fit Center 1971 is at 0.945808 7.127309 0.701430 ESP Fit Center 1972 is at 0.554430 6.965195 0.701430 ESP Fit Center 1973 is at 0.218347 6.707309 0.701430 ESP Fit Center 1974 is at -0.039539 6.371225 0.701430 ESP Fit Center 1975 is at 2.993028 5.977646 0.266614 ESP Fit Center 1976 is at 2.838003 6.369193 0.266614 ESP Fit Center 1977 is at 2.590475 6.709886 0.266614 ESP Fit Center 1978 is at 2.265997 6.978318 0.266614 ESP Fit Center 1979 is at 1.884957 7.157622 0.266614 ESP Fit Center 1980 is at 1.471296 7.236532 0.266614 ESP Fit Center 1981 is at 1.051008 7.210090 0.266614 ESP Fit Center 1982 is at 0.650499 7.079957 0.266614 ESP Fit Center 1983 is at 0.294936 6.854309 0.266614 ESP Fit Center 1984 is at 0.006660 6.547326 0.266614 ESP Fit Center 1985 is at -0.196216 6.178296 0.266614 ESP Fit Center 1986 is at 2.933269 5.979847 -0.168202 ESP Fit Center 1987 is at 2.771156 6.371225 -0.168202 ESP Fit Center 1988 is at 2.513269 6.707309 -0.168202 ESP Fit Center 1989 is at 2.177186 6.965195 -0.168202 ESP Fit Center 1990 is at 1.785808 7.127309 -0.168202 ESP Fit Center 1991 is at 1.365808 7.182603 -0.168202 ESP Fit Center 1992 is at 0.945808 7.127309 -0.168202 ESP Fit Center 1993 is at 0.554430 6.965195 -0.168202 ESP Fit Center 1994 is at 0.218347 6.707309 -0.168202 ESP Fit Center 1995 is at -0.039539 6.371225 -0.168202 ESP Fit Center 1996 is at 2.756093 5.988693 -0.573386 ESP Fit Center 1997 is at 2.567922 6.379434 -0.573386 ESP Fit Center 1998 is at 2.272938 6.697352 -0.573386 ESP Fit Center 1999 is at 1.897351 6.914197 -0.573386 ESP Fit Center 2000 is at 1.474535 7.010702 -0.573386 ESP Fit Center 2001 is at 1.042057 6.978292 -0.573386 ESP Fit Center 2002 is at 0.638347 6.819847 -0.573386 ESP Fit Center 2003 is at 0.299274 6.549446 -0.573386 ESP Fit Center 2004 is at 0.054968 6.191115 -0.573386 ESP Fit Center 2005 is at 2.473529 5.988980 -0.921325 ESP Fit Center 2006 is at 2.243706 6.360157 -0.921325 ESP Fit Center 2007 is at 1.895318 6.623247 -0.921325 ESP Fit Center 2008 is at 1.475417 6.742719 -0.921325 ESP Fit Center 2009 is at 1.040713 6.702438 -0.921325 ESP Fit Center 2010 is at 0.649915 6.507843 -0.921325 ESP Fit Center 2011 is at 0.355802 6.185217 -0.921325 ESP Fit Center 2012 is at 2.093269 5.979847 -1.188308 ESP Fit Center 2013 is at 1.785808 6.287309 -1.188308 ESP Fit Center 2014 is at 1.365808 6.399847 -1.188308 ESP Fit Center 2015 is at 0.945808 6.287309 -1.188308 ESP Fit Center 2016 is at 1.583216 5.936409 -1.356141 ESP Fit Center 2017 is at 5.971637 -2.768610 1.536859 ESP Fit Center 2018 is at 5.920899 -3.186476 1.536859 ESP Fit Center 2019 is at 6.165697 -2.768610 1.173797 ESP Fit Center 2020 is at 6.120338 -2.351536 1.173797 ESP Fit Center 2021 is at 5.986380 -1.953964 1.173797 ESP Fit Center 2022 is at 6.120338 -3.185685 1.173797 ESP Fit Center 2023 is at 6.285200 -2.768610 0.779851 ESP Fit Center 2024 is at 6.243038 -2.354006 0.779851 ESP Fit Center 2025 is at 6.118281 -1.956376 0.779851 ESP Fit Center 2026 is at 6.243038 -3.183215 0.779851 ESP Fit Center 2027 is at 6.325550 -2.768610 0.370161 ESP Fit Center 2028 is at 6.285200 -2.358921 0.370161 ESP Fit Center 2029 is at 2.165901 -3.178300 0.370161 ESP Fit Center 2030 is at 2.285403 -3.572246 0.370161 ESP Fit Center 2031 is at 6.285200 -3.178300 0.370161 ESP Fit Center 2032 is at 2.260358 -2.152027 -0.039528 ESP Fit Center 2033 is at 2.176469 -2.560239 -0.039528 ESP Fit Center 2034 is at 2.176469 -2.976982 -0.039528 ESP Fit Center 2035 is at 2.260358 -3.385193 -0.039528 ESP Fit Center 2036 is at 6.243038 -3.183215 -0.039528 ESP Fit Center 2037 is at 2.386964 -2.149118 -0.433474 ESP Fit Center 2038 is at 2.296777 -2.558844 -0.433474 ESP Fit Center 2039 is at 2.296777 -2.978377 -0.433474 ESP Fit Center 2040 is at 2.386964 -3.388102 -0.433474 ESP Fit Center 2041 is at 2.479464 -2.768610 -0.796536 ESP Fit Center 2042 is at 2.530202 -3.186476 -0.796536 ESP Fit Center 2043 is at 2.800776 -3.186962 -1.114763 ESP Fit Center 2044 is at 4.532161 -1.829742 3.400787 ESP Fit Center 2045 is at 4.238010 -1.535591 3.400787 ESP Fit Center 2046 is at 3.836192 -1.427924 3.400787 ESP Fit Center 2047 is at 3.434375 -1.535591 3.400787 ESP Fit Center 2048 is at 5.002890 -2.231560 3.206726 ESP Fit Center 2049 is at 4.924105 -1.810100 3.206726 ESP Fit Center 2050 is at 4.698392 -1.445561 3.206726 ESP Fit Center 2051 is at 4.356234 -1.187175 3.206726 ESP Fit Center 2052 is at 3.943841 -1.069839 3.206726 ESP Fit Center 2053 is at 3.516910 -1.109400 3.206726 ESP Fit Center 2054 is at 3.133100 -1.300515 3.206726 ESP Fit Center 2055 is at 2.844246 -1.617373 3.206726 ESP Fit Center 2056 is at 5.321116 -2.231560 2.945564 ESP Fit Center 2057 is at 5.260967 -1.813208 2.945564 ESP Fit Center 2058 is at 5.085390 -1.428749 2.945564 ESP Fit Center 2059 is at 4.808611 -1.109329 2.945564 ESP Fit Center 2060 is at 4.453052 -0.880825 2.945564 ESP Fit Center 2061 is at 4.047519 -0.761750 2.945564 ESP Fit Center 2062 is at 3.624865 -0.761750 2.945564 ESP Fit Center 2063 is at 3.219332 -0.880825 2.945564 ESP Fit Center 2064 is at 2.863774 -1.109329 2.945564 ESP Fit Center 2065 is at 2.586994 -1.428749 2.945564 ESP Fit Center 2066 is at 2.411418 -1.813208 2.945564 ESP Fit Center 2067 is at 5.260967 -2.649911 2.945564 ESP Fit Center 2068 is at 5.582278 -2.231560 2.627337 ESP Fit Center 2069 is at 5.531540 -1.813694 2.627337 ESP Fit Center 2070 is at 5.382275 -1.420113 2.627337 ESP Fit Center 2071 is at 5.143156 -1.073690 2.627337 ESP Fit Center 2072 is at 4.828082 -0.794559 2.627337 ESP Fit Center 2073 is at 4.455363 -0.598941 2.627337 ESP Fit Center 2074 is at 4.046660 -0.498204 2.627337 ESP Fit Center 2075 is at 3.625725 -0.498204 2.627337 ESP Fit Center 2076 is at 3.217021 -0.598941 2.627337 ESP Fit Center 2077 is at 2.844302 -0.794559 2.627337 ESP Fit Center 2078 is at 2.529228 -1.073690 2.627337 ESP Fit Center 2079 is at 2.290110 -1.420113 2.627337 ESP Fit Center 2080 is at 2.140844 -1.813694 2.627337 ESP Fit Center 2081 is at 5.143156 -3.389429 2.627337 ESP Fit Center 2082 is at 5.382275 -3.043006 2.627337 ESP Fit Center 2083 is at 5.531540 -2.649425 2.627337 ESP Fit Center 2084 is at 5.776339 -2.231560 2.264275 ESP Fit Center 2085 is at 5.730980 -1.814485 2.264275 ESP Fit Center 2086 is at 5.597022 -1.416913 2.264275 ESP Fit Center 2087 is at 5.380730 -1.057433 2.264275 ESP Fit Center 2088 is at 5.092217 -0.752853 2.264275 ESP Fit Center 2089 is at 4.744973 -0.517416 2.264275 ESP Fit Center 2090 is at 4.355236 -0.362131 2.264275 ESP Fit Center 2091 is at 3.941230 -0.294258 2.264275 ESP Fit Center 2092 is at 3.522311 -0.316971 2.264275 ESP Fit Center 2093 is at 3.118070 -0.429208 2.264275 ESP Fit Center 2094 is at 2.747407 -0.625721 2.264275 ESP Fit Center 2095 is at 2.427654 -0.897322 2.264275 ESP Fit Center 2096 is at 2.173763 -1.231309 2.264275 ESP Fit Center 2097 is at 1.997606 -1.612068 2.264275 ESP Fit Center 2098 is at 1.907418 -2.021793 2.264275 ESP Fit Center 2099 is at 1.907418 -2.441326 2.264275 ESP Fit Center 2100 is at 5.092217 -3.710266 2.264275 ESP Fit Center 2101 is at 5.380730 -3.405687 2.264275 ESP Fit Center 2102 is at 5.597022 -3.046206 2.264275 ESP Fit Center 2103 is at 5.730980 -2.648634 2.264275 ESP Fit Center 2104 is at 5.895841 -2.231560 1.870329 ESP Fit Center 2105 is at 5.853680 -1.816955 1.870329 ESP Fit Center 2106 is at 5.728923 -1.419325 1.870329 ESP Fit Center 2107 is at 5.526677 -1.054948 1.870329 ESP Fit Center 2108 is at 4.148080 -0.195662 1.870329 ESP Fit Center 2109 is at 3.731873 -0.174554 1.870329 ESP Fit Center 2110 is at 2.035345 -1.232008 1.870329 ESP Fit Center 2111 is at 1.871000 -1.614977 1.870329 ESP Fit Center 2112 is at 1.787110 -2.023188 1.870329 ESP Fit Center 2113 is at 1.787110 -2.439931 1.870329 ESP Fit Center 2114 is at 1.871000 -2.848143 1.870329 ESP Fit Center 2115 is at 5.728923 -3.043794 1.870329 ESP Fit Center 2116 is at 5.853680 -2.646164 1.870329 ESP Fit Center 2117 is at 5.895841 -1.821870 1.460640 ESP Fit Center 2118 is at 5.776339 -1.427924 1.460640 ESP Fit Center 2119 is at 1.896045 -1.427924 1.460640 ESP Fit Center 2120 is at 1.776543 -1.821870 1.460640 ESP Fit Center 2121 is at 1.736192 -2.231560 1.460640 ESP Fit Center 2122 is at 1.776543 -2.641249 1.460640 ESP Fit Center 2123 is at 1.896045 -3.035195 1.460640 ESP Fit Center 2124 is at 2.090106 -3.398257 1.460640 ESP Fit Center 2125 is at 2.351268 -3.716484 1.460640 ESP Fit Center 2126 is at 1.871000 -1.614977 1.050950 ESP Fit Center 2127 is at 1.787110 -2.023188 1.050950 ESP Fit Center 2128 is at 1.787110 -2.439931 1.050950 ESP Fit Center 2129 is at 1.871000 -2.848143 1.050950 ESP Fit Center 2130 is at 2.035345 -3.231111 1.050950 ESP Fit Center 2131 is at 2.273417 -3.573158 1.050950 ESP Fit Center 2132 is at 1.907418 -2.021793 0.657004 ESP Fit Center 2133 is at 1.907418 -2.441326 0.657004 ESP Fit Center 2134 is at 1.997606 -2.851052 0.657004 ESP Fit Center 2135 is at 2.173763 -3.231810 0.657004 ESP Fit Center 2136 is at 2.090106 -2.231560 0.293942 ESP Fit Center 2137 is at 5.045658 -3.814773 2.194171 ESP Fit Center 2138 is at 5.516387 -4.216590 2.000111 ESP Fit Center 2139 is at 5.437602 -3.795131 2.000111 ESP Fit Center 2140 is at 5.834613 -4.216590 1.738949 ESP Fit Center 2141 is at 5.774463 -3.798239 1.738949 ESP Fit Center 2142 is at 5.774463 -4.634942 1.738949 ESP Fit Center 2143 is at 6.095775 -4.216590 1.420722 ESP Fit Center 2144 is at 6.045037 -3.798724 1.420722 ESP Fit Center 2145 is at 2.603603 -4.216590 1.420722 ESP Fit Center 2146 is at 5.895772 -5.028037 1.420722 ESP Fit Center 2147 is at 6.045037 -4.634456 1.420722 ESP Fit Center 2148 is at 6.289836 -4.216590 1.057660 ESP Fit Center 2149 is at 6.244477 -3.799516 1.057660 ESP Fit Center 2150 is at 6.110519 -3.401944 1.057660 ESP Fit Center 2151 is at 2.420915 -4.006823 1.057660 ESP Fit Center 2152 is at 2.420915 -4.426357 1.057660 ESP Fit Center 2153 is at 5.605714 -5.695297 1.057660 ESP Fit Center 2154 is at 5.894227 -5.390717 1.057660 ESP Fit Center 2155 is at 6.110519 -5.031237 1.057660 ESP Fit Center 2156 is at 6.244477 -4.633665 1.057660 ESP Fit Center 2157 is at 6.409338 -4.216590 0.663714 ESP Fit Center 2158 is at 6.367177 -3.801986 0.663714 ESP Fit Center 2159 is at 6.242420 -3.404356 0.663714 ESP Fit Center 2160 is at 2.300607 -4.008219 0.663714 ESP Fit Center 2161 is at 2.300607 -4.424962 0.663714 ESP Fit Center 2162 is at 2.384497 -4.833173 0.663714 ESP Fit Center 2163 is at 2.548842 -5.216142 0.663714 ESP Fit Center 2164 is at 5.439169 -5.964500 0.663714 ESP Fit Center 2165 is at 5.768719 -5.709409 0.663714 ESP Fit Center 2166 is at 6.040174 -5.393202 0.663714 ESP Fit Center 2167 is at 6.242420 -5.028825 0.663714 ESP Fit Center 2168 is at 6.367177 -4.631195 0.663714 ESP Fit Center 2169 is at 6.449689 -4.216590 0.254024 ESP Fit Center 2170 is at 6.409338 -3.806901 0.254024 ESP Fit Center 2171 is at 6.289836 -3.412955 0.254024 ESP Fit Center 2172 is at 2.290040 -3.806901 0.254024 ESP Fit Center 2173 is at 2.249689 -4.216590 0.254024 ESP Fit Center 2174 is at 2.290040 -4.626280 0.254024 ESP Fit Center 2175 is at 2.409542 -5.020225 0.254024 ESP Fit Center 2176 is at 2.603603 -5.383288 0.254024 ESP Fit Center 2177 is at 2.864765 -5.701515 0.254024 ESP Fit Center 2178 is at 3.182992 -5.962676 0.254024 ESP Fit Center 2179 is at 4.349689 -6.316590 0.254024 ESP Fit Center 2180 is at 4.759379 -6.276239 0.254024 ESP Fit Center 2181 is at 5.153324 -6.156737 0.254024 ESP Fit Center 2182 is at 5.516387 -5.962676 0.254024 ESP Fit Center 2183 is at 5.834613 -5.701515 0.254024 ESP Fit Center 2184 is at 6.095775 -5.383288 0.254024 ESP Fit Center 2185 is at 6.289836 -5.020225 0.254024 ESP Fit Center 2186 is at 6.409338 -4.626280 0.254024 ESP Fit Center 2187 is at 6.409338 -4.216590 -0.155665 ESP Fit Center 2188 is at 6.367177 -3.801986 -0.155665 ESP Fit Center 2189 is at 6.242420 -3.404356 -0.155665 ESP Fit Center 2190 is at 2.300607 -4.008219 -0.155665 ESP Fit Center 2191 is at 2.300607 -4.424962 -0.155665 ESP Fit Center 2192 is at 2.384497 -4.833173 -0.155665 ESP Fit Center 2193 is at 2.548842 -5.216142 -0.155665 ESP Fit Center 2194 is at 2.786914 -5.558189 -0.155665 ESP Fit Center 2195 is at 3.088966 -5.845311 -0.155665 ESP Fit Center 2196 is at 3.442632 -6.065753 -0.155665 ESP Fit Center 2197 is at 3.833433 -6.210489 -0.155665 ESP Fit Center 2198 is at 4.245370 -6.273596 -0.155665 ESP Fit Center 2199 is at 4.661577 -6.252488 -0.155665 ESP Fit Center 2200 is at 6.367177 -4.631195 -0.155665 ESP Fit Center 2201 is at 6.244477 -3.799516 -0.549611 ESP Fit Center 2202 is at 6.110519 -3.401944 -0.549611 ESP Fit Center 2203 is at 2.511103 -3.597098 -0.549611 ESP Fit Center 2204 is at 2.420915 -4.006823 -0.549611 ESP Fit Center 2205 is at 2.420915 -4.426357 -0.549611 ESP Fit Center 2206 is at 2.511103 -4.836082 -0.549611 ESP Fit Center 2207 is at 2.687260 -5.216841 -0.549611 ESP Fit Center 2208 is at 2.941151 -5.550828 -0.549611 ESP Fit Center 2209 is at 3.260904 -5.822429 -0.549611 ESP Fit Center 2210 is at 3.631567 -6.018942 -0.549611 ESP Fit Center 2211 is at 2.654341 -3.798724 -0.912673 ESP Fit Center 2212 is at 2.603603 -4.216590 -0.912673 ESP Fit Center 2213 is at 2.654341 -4.634456 -0.912673 ESP Fit Center 2214 is at 2.803607 -5.028037 -0.912673 ESP Fit Center 2215 is at 3.042725 -5.374460 -0.912673 ESP Fit Center 2216 is at 3.357799 -5.653591 -0.912673 ESP Fit Center 2217 is at 2.924915 -3.798239 -1.230900 ESP Fit Center 2218 is at 2.864765 -4.216590 -1.230900 ESP Fit Center 2219 is at 2.924915 -4.634942 -1.230900 ESP Fit Center 2220 is at 3.100491 -5.019401 -1.230900 ESP Fit Center 2221 is at 3.357743 -3.602403 -1.492062 ESP Fit Center 2222 is at 3.202857 -4.002210 -1.492062 ESP Fit Center 2223 is at 3.202857 -4.430970 -1.492062 ESP Fit Center 2224 is at 3.653721 -3.814773 -1.686123 ESP Fit Center 2225 is at 3.599241 -2.795705 3.937242 ESP Fit Center 2226 is at 4.034057 -2.795705 3.879997 ESP Fit Center 2227 is at 3.816649 -2.419144 3.879997 ESP Fit Center 2228 is at 3.381833 -2.419144 3.879997 ESP Fit Center 2229 is at 3.164425 -2.795705 3.879997 ESP Fit Center 2230 is at 3.381833 -3.172267 3.879997 ESP Fit Center 2231 is at 3.816649 -3.172267 3.879997 ESP Fit Center 2232 is at 4.439241 -2.795705 3.712164 ESP Fit Center 2233 is at 4.326703 -2.375705 3.712164 ESP Fit Center 2234 is at 4.019241 -2.068244 3.712164 ESP Fit Center 2235 is at 3.599241 -1.955705 3.712164 ESP Fit Center 2236 is at 3.179241 -2.068244 3.712164 ESP Fit Center 2237 is at 2.871780 -2.375705 3.712164 ESP Fit Center 2238 is at 2.759241 -2.795705 3.712164 ESP Fit Center 2239 is at 2.871780 -3.215705 3.712164 ESP Fit Center 2240 is at 3.179241 -3.523167 3.712164 ESP Fit Center 2241 is at 3.599241 -3.635705 3.712164 ESP Fit Center 2242 is at 4.019241 -3.523167 3.712164 ESP Fit Center 2243 is at 4.326703 -3.215705 3.712164 ESP Fit Center 2244 is at 4.787181 -2.795705 3.445181 ESP Fit Center 2245 is at 4.706962 -2.366572 3.445181 ESP Fit Center 2246 is at 3.274146 -1.653115 3.445181 ESP Fit Center 2247 is at 2.883348 -1.847709 3.445181 ESP Fit Center 2248 is at 2.589235 -2.170336 3.445181 ESP Fit Center 2249 is at 2.431529 -2.577422 3.445181 ESP Fit Center 2250 is at 2.431529 -3.013989 3.445181 ESP Fit Center 2251 is at 2.589235 -3.421075 3.445181 ESP Fit Center 2252 is at 2.883348 -3.743702 3.445181 ESP Fit Center 2253 is at 3.274146 -3.938296 3.445181 ESP Fit Center 2254 is at 3.708851 -3.978577 3.445181 ESP Fit Center 2255 is at 4.128752 -3.859105 3.445181 ESP Fit Center 2256 is at 4.477139 -3.596015 3.445181 ESP Fit Center 2257 is at 4.706962 -3.224839 3.445181 ESP Fit Center 2258 is at 5.054164 -2.795705 3.097242 ESP Fit Center 2259 is at 2.532708 -1.806107 3.097242 ESP Fit Center 2260 is at 2.288401 -2.164438 3.097242 ESP Fit Center 2261 is at 2.160569 -2.578860 3.097242 ESP Fit Center 2262 is at 2.160569 -3.012550 3.097242 ESP Fit Center 2263 is at 2.288401 -3.426973 3.097242 ESP Fit Center 2264 is at 2.532708 -3.785304 3.097242 ESP Fit Center 2265 is at 2.871780 -4.055705 3.097242 ESP Fit Center 2266 is at 3.275491 -4.214150 3.097242 ESP Fit Center 2267 is at 3.707968 -4.246560 3.097242 ESP Fit Center 2268 is at 4.130784 -4.150055 3.097242 ESP Fit Center 2269 is at 4.506371 -3.933210 3.097242 ESP Fit Center 2270 is at 4.801355 -3.615293 3.097242 ESP Fit Center 2271 is at 4.989526 -3.224551 3.097242 ESP Fit Center 2272 is at 2.031780 -2.375705 2.692058 ESP Fit Center 2273 is at 1.976486 -2.795705 2.692058 ESP Fit Center 2274 is at 2.031780 -3.215705 2.692058 ESP Fit Center 2275 is at 2.193894 -3.607083 2.692058 ESP Fit Center 2276 is at 2.451780 -3.943167 2.692058 ESP Fit Center 2277 is at 2.787864 -4.201053 2.692058 ESP Fit Center 2278 is at 3.179241 -4.363167 2.692058 ESP Fit Center 2279 is at 3.599241 -4.418461 2.692058 ESP Fit Center 2280 is at 4.019241 -4.363167 2.692058 ESP Fit Center 2281 is at 4.410619 -4.201053 2.692058 ESP Fit Center 2282 is at 4.746703 -3.943167 2.692058 ESP Fit Center 2283 is at 5.004589 -3.607083 2.692058 ESP Fit Center 2284 is at 1.932489 -3.006265 2.257242 ESP Fit Center 2285 is at 2.037217 -3.414155 2.257242 ESP Fit Center 2286 is at 2.240093 -3.783185 2.257242 ESP Fit Center 2287 is at 2.528369 -4.090168 2.257242 ESP Fit Center 2288 is at 2.883932 -4.315815 2.257242 ESP Fit Center 2289 is at 2.193894 -3.607083 1.822426 ESP Fit Center 2290 is at 2.451780 -3.943167 1.822426 ESP Fit Center 2291 is at 2.787864 -4.201053 1.822426 ESP Fit Center 2292 is at 4.677066 -6.254958 -0.170143 ESP Fit Center 2293 is at 5.097066 -6.199664 -0.170143 ESP Fit Center 2294 is at 5.488444 -6.037550 -0.170143 ESP Fit Center 2295 is at 5.824527 -5.779664 -0.170143 ESP Fit Center 2296 is at 6.082413 -5.443580 -0.170143 ESP Fit Center 2297 is at 6.244527 -5.052202 -0.170143 ESP Fit Center 2298 is at 6.357066 -4.632202 -0.604959 ESP Fit Center 2299 is at 6.304286 -4.214403 -0.604959 ESP Fit Center 2300 is at 3.961757 -6.152312 -0.604959 ESP Fit Center 2301 is at 4.362265 -6.282445 -0.604959 ESP Fit Center 2302 is at 4.782554 -6.308887 -0.604959 ESP Fit Center 2303 is at 5.196214 -6.229977 -0.604959 ESP Fit Center 2304 is at 5.577255 -6.050673 -0.604959 ESP Fit Center 2305 is at 5.901733 -5.782242 -0.604959 ESP Fit Center 2306 is at 6.149261 -5.441549 -0.604959 ESP Fit Center 2307 is at 6.304286 -5.050002 -0.604959 ESP Fit Center 2308 is at 6.299821 -4.632202 -1.039775 ESP Fit Center 2309 is at 6.244527 -4.212202 -1.039775 ESP Fit Center 2310 is at 6.082413 -3.820825 -1.039775 ESP Fit Center 2311 is at 3.529605 -5.779664 -1.039775 ESP Fit Center 2312 is at 3.865688 -6.037550 -1.039775 ESP Fit Center 2313 is at 4.257066 -6.199664 -1.039775 ESP Fit Center 2314 is at 4.677066 -6.254958 -1.039775 ESP Fit Center 2315 is at 5.097066 -6.199664 -1.039775 ESP Fit Center 2316 is at 5.488444 -6.037550 -1.039775 ESP Fit Center 2317 is at 5.824527 -5.779664 -1.039775 ESP Fit Center 2318 is at 6.082413 -5.443580 -1.039775 ESP Fit Center 2319 is at 6.244527 -5.052202 -1.039775 ESP Fit Center 2320 is at 6.131989 -4.632202 -1.444959 ESP Fit Center 2321 is at 6.067350 -4.203357 -1.444959 ESP Fit Center 2322 is at 5.879179 -3.812615 -1.444959 ESP Fit Center 2323 is at 3.238394 -4.849047 -1.444959 ESP Fit Center 2324 is at 3.366226 -5.263470 -1.444959 ESP Fit Center 2325 is at 3.610532 -5.621801 -1.444959 ESP Fit Center 2326 is at 3.949605 -5.892202 -1.444959 ESP Fit Center 2327 is at 4.353315 -6.050647 -1.444959 ESP Fit Center 2328 is at 4.785792 -6.083057 -1.444959 ESP Fit Center 2329 is at 5.208609 -5.986552 -1.444959 ESP Fit Center 2330 is at 5.584195 -5.769707 -1.444959 ESP Fit Center 2331 is at 5.879179 -5.451790 -1.444959 ESP Fit Center 2332 is at 6.067350 -5.061048 -1.444959 ESP Fit Center 2333 is at 5.865005 -4.632202 -1.792898 ESP Fit Center 2334 is at 5.784786 -4.203069 -1.792898 ESP Fit Center 2335 is at 5.554964 -3.831893 -1.792898 ESP Fit Center 2336 is at 3.667059 -4.006833 -1.792898 ESP Fit Center 2337 is at 3.509353 -4.413919 -1.792898 ESP Fit Center 2338 is at 3.509353 -4.850486 -1.792898 ESP Fit Center 2339 is at 3.667059 -5.257572 -1.792898 ESP Fit Center 2340 is at 3.961172 -5.580199 -1.792898 ESP Fit Center 2341 is at 4.351971 -5.774793 -1.792898 ESP Fit Center 2342 is at 4.786675 -5.815074 -1.792898 ESP Fit Center 2343 is at 5.206576 -5.695602 -1.792898 ESP Fit Center 2344 is at 5.554964 -5.432512 -1.792898 ESP Fit Center 2345 is at 5.784786 -5.061336 -1.792898 ESP Fit Center 2346 is at 5.517066 -4.632202 -2.059881 ESP Fit Center 2347 is at 5.404527 -4.212202 -2.059881 ESP Fit Center 2348 is at 5.097066 -3.904741 -2.059881 ESP Fit Center 2349 is at 4.257066 -3.904741 -2.059881 ESP Fit Center 2350 is at 3.949605 -4.212202 -2.059881 ESP Fit Center 2351 is at 3.837066 -4.632202 -2.059881 ESP Fit Center 2352 is at 3.949605 -5.052202 -2.059881 ESP Fit Center 2353 is at 4.257066 -5.359664 -2.059881 ESP Fit Center 2354 is at 4.677066 -5.472202 -2.059881 ESP Fit Center 2355 is at 5.097066 -5.359664 -2.059881 ESP Fit Center 2356 is at 5.404527 -5.052202 -2.059881 ESP Fit Center 2357 is at 5.111882 -4.632202 -2.227714 ESP Fit Center 2358 is at 4.894474 -4.255641 -2.227714 ESP Fit Center 2359 is at 4.459658 -4.255641 -2.227714 ESP Fit Center 2360 is at 4.242250 -4.632202 -2.227714 ESP Fit Center 2361 is at 4.459658 -5.008764 -2.227714 ESP Fit Center 2362 is at 4.894474 -5.008764 -2.227714 ESP Fit Center 2363 is at 4.677066 -4.632202 -2.284959 ESP Fit Center 2364 is at 4.157865 -4.828683 2.732249 ESP Fit Center 2365 is at 4.592681 -4.828683 2.675005 ESP Fit Center 2366 is at 4.375273 -4.452121 2.675005 ESP Fit Center 2367 is at 3.940457 -4.452121 2.675005 ESP Fit Center 2368 is at 3.723049 -4.828683 2.675005 ESP Fit Center 2369 is at 3.940457 -5.205245 2.675005 ESP Fit Center 2370 is at 4.375273 -5.205245 2.675005 ESP Fit Center 2371 is at 4.997865 -4.828683 2.507172 ESP Fit Center 2372 is at 4.885327 -4.408683 2.507172 ESP Fit Center 2373 is at 3.317865 -4.828683 2.507172 ESP Fit Center 2374 is at 3.430404 -5.248683 2.507172 ESP Fit Center 2375 is at 3.737865 -5.556145 2.507172 ESP Fit Center 2376 is at 4.157865 -5.668683 2.507172 ESP Fit Center 2377 is at 4.577865 -5.556145 2.507172 ESP Fit Center 2378 is at 4.885327 -5.248683 2.507172 ESP Fit Center 2379 is at 5.345805 -4.828683 2.240189 ESP Fit Center 2380 is at 5.265586 -4.399550 2.240189 ESP Fit Center 2381 is at 5.035763 -4.028374 2.240189 ESP Fit Center 2382 is at 2.990153 -4.610400 2.240189 ESP Fit Center 2383 is at 2.990153 -5.046966 2.240189 ESP Fit Center 2384 is at 3.147859 -5.454053 2.240189 ESP Fit Center 2385 is at 3.441972 -5.776679 2.240189 ESP Fit Center 2386 is at 3.832770 -5.971274 2.240189 ESP Fit Center 2387 is at 4.267475 -6.011555 2.240189 ESP Fit Center 2388 is at 4.687375 -5.892083 2.240189 ESP Fit Center 2389 is at 5.035763 -5.628993 2.240189 ESP Fit Center 2390 is at 5.265586 -5.257816 2.240189 ESP Fit Center 2391 is at 5.612788 -4.828683 1.892249 ESP Fit Center 2392 is at 2.719193 -4.611838 1.892249 ESP Fit Center 2393 is at 2.719193 -5.045528 1.892249 ESP Fit Center 2394 is at 2.847025 -5.459950 1.892249 ESP Fit Center 2395 is at 3.091332 -5.818282 1.892249 ESP Fit Center 2396 is at 3.430404 -6.088683 1.892249 ESP Fit Center 2397 is at 3.834115 -6.247128 1.892249 ESP Fit Center 2398 is at 4.266592 -6.279538 1.892249 ESP Fit Center 2399 is at 4.689408 -6.183033 1.892249 ESP Fit Center 2400 is at 5.064995 -5.966188 1.892249 ESP Fit Center 2401 is at 5.359979 -5.648270 1.892249 ESP Fit Center 2402 is at 5.548150 -5.257529 1.892249 ESP Fit Center 2403 is at 2.590404 -4.408683 1.487065 ESP Fit Center 2404 is at 2.535110 -4.828683 1.487065 ESP Fit Center 2405 is at 2.590404 -5.248683 1.487065 ESP Fit Center 2406 is at 2.752518 -5.640061 1.487065 ESP Fit Center 2407 is at 3.010404 -5.976145 1.487065 ESP Fit Center 2408 is at 3.346488 -6.234031 1.487065 ESP Fit Center 2409 is at 3.737865 -6.396145 1.487065 ESP Fit Center 2410 is at 4.157865 -6.451439 1.487065 ESP Fit Center 2411 is at 4.577865 -6.396145 1.487065 ESP Fit Center 2412 is at 4.969243 -6.234031 1.487065 ESP Fit Center 2413 is at 5.305327 -5.976145 1.487065 ESP Fit Center 2414 is at 5.563213 -5.640061 1.487065 ESP Fit Center 2415 is at 5.725327 -5.248683 1.487065 ESP Fit Center 2416 is at 2.491113 -5.039243 1.052249 ESP Fit Center 2417 is at 2.595841 -5.447132 1.052249 ESP Fit Center 2418 is at 2.798717 -5.816162 1.052249 ESP Fit Center 2419 is at 3.086993 -6.123145 1.052249 ESP Fit Center 2420 is at 3.442556 -6.348793 1.052249 ESP Fit Center 2421 is at 3.843065 -6.478926 1.052249 ESP Fit Center 2422 is at 4.263353 -6.505368 1.052249 ESP Fit Center 2423 is at 4.677014 -6.426458 1.052249 ESP Fit Center 2424 is at 5.058054 -6.247154 1.052249 ESP Fit Center 2425 is at 5.382533 -5.978722 1.052249 ESP Fit Center 2426 is at 2.752518 -5.640061 0.617433 ESP Fit Center 2427 is at 3.010404 -5.976145 0.617433 ESP Fit Center 2428 is at 3.346488 -6.234031 0.617433 ESP Fit Center 2429 is at 3.737865 -6.396145 0.617433 ESP Fit Center 2430 is at 4.157865 -6.451439 0.617433 ESP Fit Center 2431 is at 4.577865 -6.396145 0.617433 ESP Fit Center 2432 is at 4.969243 -6.234031 0.617433 ESP Fit Center 2433 is at -4.387601 -0.188097 2.320034 ESP Fit Center 2434 is at -6.228185 -0.432158 2.610388 ESP Fit Center 2435 is at -6.730683 -0.481661 2.502111 ESP Fit Center 2436 is at -6.430232 -0.782112 2.502111 ESP Fit Center 2437 is at -7.219807 -0.071237 2.325310 ESP Fit Center 2438 is at -7.147439 -0.481661 2.325310 ESP Fit Center 2439 is at -6.939061 -0.842582 2.325310 ESP Fit Center 2440 is at -6.619807 -1.110467 2.325310 ESP Fit Center 2441 is at -7.434780 0.543373 2.085356 ESP Fit Center 2442 is at -7.555857 0.939039 1.789539 ESP Fit Center 2443 is at -7.596857 1.282615 1.446849 ESP Fit Center 2444 is at -7.837103 0.937444 1.446849 ESP Fit Center 2445 is at -7.496690 1.633177 1.067697 ESP Fit Center 2446 is at -7.792563 1.322874 1.067697 ESP Fit Center 2447 is at -7.321874 1.901309 0.663605 ESP Fit Center 2448 is at -7.653161 1.637117 0.663605 ESP Fit Center 2449 is at -7.931950 1.318016 0.663605 ESP Fit Center 2450 is at -6.436563 2.292302 0.246849 ESP Fit Center 2451 is at -6.840656 2.184025 0.246849 ESP Fit Center 2452 is at -7.219807 2.007224 0.246849 ESP Fit Center 2453 is at -7.562498 1.767270 0.246849 ESP Fit Center 2454 is at -7.858314 1.471453 0.246849 ESP Fit Center 2455 is at -8.098268 1.128763 0.246849 ESP Fit Center 2456 is at -6.545744 2.233043 -0.169907 ESP Fit Center 2457 is at -6.948737 2.102103 -0.169907 ESP Fit Center 2458 is at -7.321874 1.901309 -0.169907 ESP Fit Center 2459 is at -7.653161 1.637117 -0.169907 ESP Fit Center 2460 is at -7.931950 1.318016 -0.169907 ESP Fit Center 2461 is 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Center 2515 is at -6.611870 -1.354021 -2.474527 ESP Fit Center 2516 is at -6.790303 -1.744734 -2.474527 ESP Fit Center 2517 is at -6.851431 -2.169890 -2.474527 ESP Fit Center 2518 is at -6.330589 -3.310376 -2.474527 ESP Fit Center 2519 is at -5.969246 -3.542596 -2.474527 ESP Fit Center 2520 is at -5.557117 -3.663608 -2.474527 ESP Fit Center 2521 is at -5.127588 -3.663608 -2.474527 ESP Fit Center 2522 is at -4.715459 -3.542596 -2.474527 ESP Fit Center 2523 is at -4.354116 -3.310376 -2.474527 ESP Fit Center 2524 is at -4.072835 -2.985760 -2.474527 ESP Fit Center 2525 is at -3.894403 -2.595047 -2.474527 ESP Fit Center 2526 is at -4.163144 -2.169890 -2.723634 ESP Fit Center 2527 is at -4.242774 -1.743911 -2.723634 ESP Fit Center 2528 is at -4.470907 -1.375463 -2.723634 ESP Fit Center 2529 is at -4.816734 -1.114307 -2.723634 ESP Fit Center 2530 is at -5.233549 -0.995713 -2.723634 ESP Fit Center 2531 is at -5.665058 -1.035698 -2.723634 ESP Fit Center 2532 is at -6.052984 -1.228862 -2.723634 ESP Fit Center 2533 is at -6.344935 -1.549117 -2.723634 ESP Fit Center 2534 is at -6.501482 -1.953211 -2.723634 ESP Fit Center 2535 is at -6.501482 -2.386569 -2.723634 ESP Fit Center 2536 is at -6.344935 -2.790663 -2.723634 ESP Fit Center 2537 is at -6.052984 -3.110919 -2.723634 ESP Fit Center 2538 is at -5.665058 -3.304083 -2.723634 ESP Fit Center 2539 is at -5.233549 -3.344068 -2.723634 ESP Fit Center 2540 is at -4.816734 -3.225474 -2.723634 ESP Fit Center 2541 is at -4.470907 -2.964318 -2.723634 ESP Fit Center 2542 is at -4.242774 -2.595869 -2.723634 ESP Fit Center 2543 is at -4.533171 -2.169890 -2.907885 ESP Fit Center 2544 is at -4.641581 -1.765300 -2.907885 ESP Fit Center 2545 is at -4.937762 -1.469119 -2.907885 ESP Fit Center 2546 is at -5.342353 -1.360709 -2.907885 ESP Fit Center 2547 is at -5.746943 -1.469119 -2.907885 ESP Fit Center 2548 is at -6.043124 -1.765300 -2.907885 ESP Fit Center 2549 is at -6.151534 -2.169890 -2.907885 ESP Fit Center 2550 is at -6.043124 -2.574481 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Center 2605 is at 0.837122 -2.162496 0.675111 ESP Fit Center 2606 is at -0.526218 -3.572158 0.271018 ESP Fit Center 2607 is at -0.136585 -3.405621 0.271018 ESP Fit Center 2608 is at 0.217051 -3.172188 0.271018 ESP Fit Center 2609 is at 0.523322 -2.879363 0.271018 ESP Fit Center 2610 is at 0.772385 -2.536556 0.271018 ESP Fit Center 2611 is at -0.435743 -3.579562 -0.145738 ESP Fit Center 2612 is at -0.056591 -3.402760 -0.145738 ESP Fit Center 2613 is at 0.286099 -3.162806 -0.145738 ESP Fit Center 2614 is at 0.581915 -2.866989 -0.145738 ESP Fit Center 2615 is at 0.821870 -2.524299 -0.145738 ESP Fit Center 2616 is at -0.526218 -3.572158 -0.562493 ESP Fit Center 2617 is at -0.136585 -3.405621 -0.562493 ESP Fit Center 2618 is at 0.217051 -3.172188 -0.562493 ESP Fit Center 2619 is at 0.523322 -2.879363 -0.562493 ESP Fit Center 2620 is at 0.772385 -2.536556 -0.562493 ESP Fit Center 2621 is at -0.724893 -3.515989 -0.966586 ESP Fit Center 2622 is at -0.319722 -3.375758 -0.966586 ESP Fit Center 2623 is at 0.051589 -3.161382 -0.966586 ESP Fit Center 2624 is at 0.375619 -2.880608 -0.966586 ESP Fit Center 2625 is at 0.640656 -2.543586 -0.966586 ESP Fit Center 2626 is at 0.837122 -2.162496 -0.966586 ESP Fit Center 2627 is at -0.941855 -3.378792 -1.345738 ESP Fit Center 2628 is at -0.534731 -3.273380 -1.345738 ESP Fit Center 2629 is at -0.157160 -3.088173 -1.345738 ESP Fit Center 2630 is at 0.175399 -2.830753 -1.345738 ESP Fit Center 2631 is at 0.449333 -2.511658 -1.345738 ESP Fit Center 2632 is at 0.653427 -2.143952 -1.345738 ESP Fit Center 2633 is at -0.937338 -3.134875 -1.688428 ESP Fit Center 2634 is at -0.528396 -3.012446 -1.688428 ESP Fit Center 2635 is at -0.158711 -2.799008 -1.688428 ESP Fit Center 2636 is at 0.151786 -2.506069 -1.688428 ESP Fit Center 2637 is at 0.386358 -2.149420 -1.688428 ESP Fit Center 2638 is at 0.532358 -1.748288 -1.688428 ESP Fit Center 2639 is at 0.286099 -1.324299 -1.984244 ESP Fit Center 2640 is at -1.361868 -2.863393 -1.984244 ESP Fit Center 2641 is at -0.942722 -2.834723 -1.984244 ESP Fit Center 2642 is at -0.546854 -2.694031 -1.984244 ESP Fit Center 2643 is at -0.203623 -2.451753 -1.984244 ESP Fit Center 2644 is at 0.061513 -2.125856 -1.984244 ESP Fit Center 2645 is at 0.228892 -1.740512 -1.984244 ESP Fit Center 2646 is at -0.056591 -1.324299 -2.224199 ESP Fit Center 2647 is at -0.128960 -0.913875 -2.224199 ESP Fit Center 2648 is at -2.175845 -0.552954 -2.224199 ESP Fit Center 2649 is at -1.464969 -2.506069 -2.224199 ESP Fit Center 2650 is at -1.048214 -2.506069 -2.224199 ESP Fit Center 2651 is at -0.656591 -2.363530 -2.224199 ESP Fit Center 2652 is at -0.337338 -2.095644 -2.224199 ESP Fit Center 2653 is at -0.128960 -1.734723 -2.224199 ESP Fit Center 2654 is at -0.435743 -1.324299 -2.401000 ESP Fit Center 2655 is at -0.545716 -0.913875 -2.401000 ESP Fit Center 2656 is at -1.667016 -0.613424 -2.401000 ESP Fit Center 2657 is at -1.967467 -0.913875 -2.401000 ESP Fit Center 2658 is at -2.077440 -1.324299 -2.401000 ESP Fit Center 2659 is at -1.967467 -1.734723 -2.401000 ESP Fit Center 2660 is at -1.667016 -2.035175 -2.401000 ESP Fit Center 2661 is at -1.256591 -2.145148 -2.401000 ESP Fit Center 2662 is at -0.846167 -2.035175 -2.401000 ESP Fit Center 2663 is at -0.545716 -1.734723 -2.401000 ESP Fit Center 2664 is at -0.839836 -1.324299 -2.509276 ESP Fit Center 2665 is at -1.048214 -0.963378 -2.509276 ESP Fit Center 2666 is at -1.464969 -0.963378 -2.509276 ESP Fit Center 2667 is at -1.673347 -1.324299 -2.509276 ESP Fit Center 2668 is at -1.464969 -1.685220 -2.509276 ESP Fit Center 2669 is at -1.048214 -1.685220 -2.509276 ESP Fit Center 2670 is at -1.256591 -1.324299 -2.545738 ESP Fit Center 2671 is at -1.927694 0.936391 2.492968 ESP Fit Center 2672 is at -1.510938 0.936391 2.456507 ESP Fit Center 2673 is at -1.719316 1.297312 2.456507 ESP Fit Center 2674 is at -2.136071 1.297312 2.456507 ESP Fit Center 2675 is at -2.344449 0.936391 2.456507 ESP Fit Center 2676 is at -2.136071 0.575470 2.456507 ESP Fit Center 2677 is at -1.719316 0.575470 2.456507 ESP Fit Center 2678 is at -1.106845 0.936391 2.348231 ESP Fit Center 2679 is at -1.216818 1.346815 2.348231 ESP Fit Center 2680 is at -1.517269 1.647266 2.348231 ESP Fit Center 2681 is at -1.927694 1.757239 2.348231 ESP Fit Center 2682 is at -2.338118 1.647266 2.348231 ESP Fit Center 2683 is at -1.927694 0.115542 2.348231 ESP Fit Center 2684 is at -1.517269 0.225515 2.348231 ESP Fit Center 2685 is at -1.216818 0.525967 2.348231 ESP Fit Center 2686 is at -0.727694 0.936391 2.171429 ESP Fit Center 2687 is at -0.800062 1.346815 2.171429 ESP Fit Center 2688 is at -2.136071 -0.245379 2.171429 ESP Fit Center 2689 is at -2.817333 2.196722 -1.745538 ESP Fit Center 2690 is at -1.008440 1.707736 -1.985493 ESP Fit Center 2691 is at -2.136071 2.118160 -1.985493 ESP Fit Center 2692 is at -2.527694 1.975621 -1.985493 ESP Fit Center 2693 is at -2.846947 1.707736 -1.985493 ESP Fit Center 2694 is at -1.216818 1.346815 -2.162294 ESP Fit Center 2695 is at 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Center 2732 is at -4.345618 0.181971 2.249919 ESP Fit Center 2733 is at -2.298733 -0.178950 2.249919 ESP Fit Center 2734 is at -2.904117 2.102819 2.009965 ESP Fit Center 2735 is at -3.323264 2.131489 2.009965 ESP Fit Center 2736 is at -2.165019 -0.535058 2.009965 ESP Fit Center 2737 is at -3.324886 2.427791 -1.371232 ESP Fit Center 2738 is at -3.745276 2.353665 -1.371232 ESP Fit Center 2739 is at -3.323264 2.131489 -1.667048 ESP Fit Center 2740 is at -3.734602 2.046012 -1.667048 ESP Fit Center 2741 is at -4.107626 1.852727 -1.667048 ESP Fit Center 2742 is at -4.414669 1.565968 -1.667048 ESP Fit Center 2743 is at -3.009609 1.774164 -1.907003 ESP Fit Center 2744 is at -3.426364 1.774164 -1.907003 ESP Fit Center 2745 is at -3.817987 1.631626 -1.907003 ESP Fit Center 2746 is at -4.137240 1.363740 -1.907003 ESP Fit Center 2747 is at -4.345618 1.002819 -1.907003 ESP Fit Center 2748 is at -4.417987 0.592395 -1.907003 ESP Fit Center 2749 is at -3.217987 1.413243 -2.083804 ESP Fit Center 2750 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2.021739 ESP Fit Center 2877 is at -5.251707 -3.481456 2.021739 ESP Fit Center 2878 is at -4.834683 -3.481456 2.021739 ESP Fit Center 2879 is at -4.429778 -3.381656 2.021739 ESP Fit Center 2880 is at -4.060522 -3.187855 2.021739 ESP Fit Center 2881 is at -3.748376 -2.911318 2.021739 ESP Fit Center 2882 is at -3.511480 -2.568114 2.021739 ESP Fit Center 2883 is at -6.868125 -2.180737 1.615923 ESP Fit Center 2884 is at -6.729684 -2.576378 1.615923 ESP Fit Center 2885 is at -6.506675 -2.931295 1.615923 ESP Fit Center 2886 is at -6.210282 -3.227689 1.615923 ESP Fit Center 2887 is at -5.855365 -3.450697 1.615923 ESP Fit Center 2888 is at -5.459723 -3.589138 1.615923 ESP Fit Center 2889 is at -5.043195 -3.636070 1.615923 ESP Fit Center 2890 is at -4.626667 -3.589138 1.615923 ESP Fit Center 2891 is at -6.688361 -2.754072 1.188682 ESP Fit Center 2892 is at -6.437106 -3.084591 1.188682 ESP Fit Center 2893 is at -6.120674 -3.353371 1.188682 ESP Fit Center 2894 is at -5.753860 -3.547843 1.188682 ESP Fit Center 2895 is at -5.353816 -3.658915 1.188682 ESP Fit Center 2896 is at -4.939248 -3.681392 1.188682 ESP Fit Center 2897 is at -7.457763 -0.484113 2.262452 ESP Fit Center 2898 is at -7.244143 -0.854114 2.262452 ESP Fit Center 2899 is at -7.751971 -0.067585 2.120451 ESP Fit Center 2900 is at -7.863580 -0.484113 2.120451 ESP Fit Center 2901 is at -7.751971 -0.900642 2.120451 ESP Fit Center 2902 is at -7.447051 -1.205561 2.120451 ESP Fit Center 2903 is at -7.030523 -1.317170 2.120451 ESP Fit Center 2904 is at -7.947555 0.285368 1.891707 ESP Fit Center 2905 is at -8.155429 -0.074681 1.891707 ESP Fit Center 2906 is at -8.227623 -0.484113 1.891707 ESP Fit Center 2907 is at -8.155429 -0.893546 1.891707 ESP Fit Center 2908 is at -7.947555 -1.253594 1.891707 ESP Fit Center 2909 is at -7.629073 -1.520833 1.891707 ESP Fit Center 2910 is at -7.238397 -1.663027 1.891707 ESP Fit Center 2911 is at -8.013545 0.650355 1.587691 ESP Fit Center 2912 is at -8.293342 0.327452 1.587691 ESP Fit Center 2913 is at -8.470834 -0.061200 1.587691 ESP Fit Center 2914 is at -8.531639 -0.484113 1.587691 ESP Fit Center 2915 is at -8.470834 -0.907027 1.587691 ESP Fit Center 2916 is at -8.293342 -1.295678 1.587691 ESP Fit Center 2917 is at -8.013545 -1.618581 1.587691 ESP Fit Center 2918 is at -7.654109 -1.849577 1.587691 ESP Fit Center 2919 is at -7.244154 -1.969950 1.587691 ESP Fit Center 2920 is at -8.013195 0.939534 1.223648 ESP Fit Center 2921 is at -8.325342 0.662996 1.223648 ESP Fit Center 2922 is at -8.562238 0.319793 1.223648 ESP Fit Center 2923 is at -8.710116 -0.070131 1.223648 ESP Fit Center 2924 is at -8.760383 -0.484113 1.223648 ESP Fit Center 2925 is at -8.710116 -0.898096 1.223648 ESP Fit Center 2926 is at -8.562238 -1.288019 1.223648 ESP Fit Center 2927 is at -8.325342 -1.631223 1.223648 ESP Fit Center 2928 is at -8.013195 -1.907760 1.223648 ESP Fit Center 2929 is at -7.643940 -2.101561 1.223648 ESP Fit Center 2930 is at -7.239034 -2.201361 1.223648 ESP Fit Center 2931 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0.327452 -0.806510 ESP Fit Center 2968 is at -8.470834 -0.061200 -0.806510 ESP Fit Center 2969 is at -8.531639 -0.484113 -0.806510 ESP Fit Center 2970 is at -8.470834 -0.907027 -0.806510 ESP Fit Center 2971 is at -8.293342 -1.295678 -0.806510 ESP Fit Center 2972 is at -8.013545 -1.618581 -0.806510 ESP Fit Center 2973 is at -8.155429 -0.074681 -1.110526 ESP Fit Center 2974 is at -8.227623 -0.484113 -1.110526 ESP Fit Center 2975 is at -8.155429 -0.893546 -1.110526 ESP Fit Center 2976 is at -7.947555 -1.253594 -1.110526 ESP Fit Center 2977 is at -7.863580 -0.484113 -1.339269 ESP Fit Center 2978 is at -7.751971 -0.900642 -1.339269 ESP Fit Center 2979 is at -5.792757 0.626817 2.987416 ESP Fit Center 2980 is at -5.365517 0.626817 2.939278 ESP Fit Center 2981 is at -5.579137 0.996817 2.939278 ESP Fit Center 2982 is at -6.006378 0.996817 2.939278 ESP Fit Center 2983 is at -6.219998 0.626817 2.939278 ESP Fit Center 2984 is at -6.006378 0.256816 2.939278 ESP Fit Center 2985 is at -5.579137 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Center 3004 is at -6.391308 1.663536 2.568533 ESP Fit Center 3005 is at -6.709790 1.396298 2.568533 ESP Fit Center 3006 is at -6.917664 1.036249 2.568533 ESP Fit Center 3007 is at -6.989858 0.626817 2.568533 ESP Fit Center 3008 is at -6.917664 0.217384 2.568533 ESP Fit Center 3009 is at -6.709790 -0.142665 2.568533 ESP Fit Center 3010 is at -5.194207 -0.409903 2.568533 ESP Fit Center 3011 is at -4.875725 -0.142665 2.568533 ESP Fit Center 3012 is at -4.667851 0.217384 2.568533 ESP Fit Center 3013 is at -4.352447 1.049730 2.264517 ESP Fit Center 3014 is at -4.529938 1.438381 2.264517 ESP Fit Center 3015 is at -4.809735 1.761285 2.264517 ESP Fit Center 3016 is at -5.169171 1.992280 2.264517 ESP Fit Center 3017 is at -5.579126 2.112654 2.264517 ESP Fit Center 3018 is at -6.006389 2.112654 2.264517 ESP Fit Center 3019 is at -6.416344 1.992280 2.264517 ESP Fit Center 3020 is at -6.775780 1.761285 2.264517 ESP Fit Center 3021 is at -7.055577 1.438381 2.264517 ESP Fit Center 3022 is at 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ESP Fit Center 3041 is at -5.688811 2.544001 1.067416 ESP Fit Center 3042 is at -6.103379 2.521524 1.067416 ESP Fit Center 3043 is at -6.503423 2.410452 1.067416 ESP Fit Center 3044 is at -6.870237 2.215979 1.067416 ESP Fit Center 3045 is at -7.186669 1.947200 1.067416 ESP Fit Center 3046 is at -5.792757 2.498678 0.640176 ESP Fit Center 3047 is at -6.209286 2.451747 0.640176 ESP Fit Center 3048 is at -6.604928 2.313306 0.640176 ESP Fit Center 3049 is at -6.001269 2.344064 0.234360 ESP Fit Center 3050 is at -5.561242 2.289781 -0.287323 ESP Fit Center 3051 is at -5.977771 2.336712 -0.287323 ESP Fit Center 3052 is at -6.394299 2.289781 -0.287323 ESP Fit Center 3053 is at -6.789941 2.151340 -0.287323 ESP Fit Center 3054 is at -5.464116 2.314867 -0.714563 ESP Fit Center 3055 is at -5.873824 2.382035 -0.714563 ESP Fit Center 3056 is at -6.288392 2.359558 -0.714563 ESP Fit Center 3057 is at -6.688436 2.248486 -0.714563 ESP Fit Center 3058 is at -7.055250 2.054014 -0.714563 ESP Fit Center 3059 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-4.100685 -1.756281 ESP Fit Center 3366 is at -3.513631 -4.332906 -1.756281 ESP Fit Center 3367 is at -3.101502 -4.453918 -1.756281 ESP Fit Center 3368 is at -2.671973 -4.453918 -1.756281 ESP Fit Center 3369 is at -2.259844 -4.332906 -1.756281 ESP Fit Center 3370 is at -1.898501 -4.100685 -1.756281 ESP Fit Center 3371 is at -1.617220 -3.776069 -1.756281 ESP Fit Center 3372 is at -1.438787 -3.385356 -1.756281 ESP Fit Center 3373 is at -1.707529 -2.960200 -2.005387 ESP Fit Center 3374 is at -3.889320 -3.580973 -2.005387 ESP Fit Center 3375 is at -3.597369 -3.901228 -2.005387 ESP Fit Center 3376 is at -3.209443 -4.094392 -2.005387 ESP Fit Center 3377 is at -2.777934 -4.134378 -2.005387 ESP Fit Center 3378 is at -2.361119 -4.015784 -2.005387 ESP Fit Center 3379 is at -2.015292 -3.754627 -2.005387 ESP Fit Center 3380 is at -1.787159 -3.386179 -2.005387 ESP Fit Center 3381 is at -2.077556 -2.960200 -2.189638 ESP Fit Center 3382 is at -3.587509 -2.555609 -2.189638 ESP Fit Center 3383 is at 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0.224906 -0.050823 2.196695 ESP Fit Center 3402 is at 0.641661 -0.050823 2.196695 ESP Fit Center 3403 is at 1.254132 0.310098 2.088419 ESP Fit Center 3404 is at 1.144159 0.720522 2.088419 ESP Fit Center 3405 is at 0.433284 -0.510751 2.088419 ESP Fit Center 3406 is at 0.843708 -0.400778 2.088419 ESP Fit Center 3407 is at 1.144159 -0.100326 2.088419 ESP Fit Center 3408 is at 1.633284 0.310098 1.911618 ESP Fit Center 3409 is at 0.224906 -0.871672 1.911618 ESP Fit Center 3410 is at 0.641661 -0.871672 1.911618 ESP Fit Center 3411 is at 1.033284 -0.729133 1.911618 ESP Fit Center 3412 is at 1.352537 -0.461247 1.911618 ESP Fit Center 3413 is at 0.328007 -1.228996 1.671663 ESP Fit Center 3414 is at 0.747153 -1.200326 1.671663 ESP Fit Center 3415 is at 1.143021 -1.059634 1.671663 ESP Fit Center 3416 is at 0.752537 -1.500478 1.375847 ESP Fit Center 3417 is at 1.161479 -1.378049 1.375847 ESP Fit Center 3418 is at 0.328007 -1.228996 -2.005350 ESP Fit Center 3419 is at 0.747153 -1.200326 -2.005350 ESP Fit Center 3420 is at -0.166716 1.349328 -2.245304 ESP Fit Center 3421 is at -0.485970 1.081443 -2.245304 ESP Fit Center 3422 is at 0.224906 -0.871672 -2.245304 ESP Fit Center 3423 is at 0.641661 -0.871672 -2.245304 ESP Fit Center 3424 is at 1.033284 -0.729133 -2.245304 ESP Fit Center 3425 is at 1.144159 0.720522 -2.422106 ESP Fit Center 3426 is at 0.843708 1.020973 -2.422106 ESP Fit Center 3427 is at 0.433284 1.130946 -2.422106 ESP Fit Center 3428 is at 0.022859 1.020973 -2.422106 ESP Fit Center 3429 is at -0.277592 0.720522 -2.422106 ESP Fit Center 3430 is at -0.387565 0.310098 -2.422106 ESP Fit Center 3431 is at -0.277592 -0.100326 -2.422106 ESP Fit Center 3432 is at 0.022859 -0.400778 -2.422106 ESP Fit Center 3433 is at 0.433284 -0.510751 -2.422106 ESP Fit Center 3434 is at 0.843708 -0.400778 -2.422106 ESP Fit Center 3435 is at 0.850039 0.310098 -2.530382 ESP Fit Center 3436 is at 0.641661 0.671019 -2.530382 ESP Fit Center 3437 is at 0.224906 0.671019 -2.530382 ESP Fit Center 3438 is at 0.016528 0.310098 -2.530382 ESP Fit Center 3439 is at 0.224906 -0.050823 -2.530382 ESP Fit Center 3440 is at 0.641661 -0.050823 -2.530382 ESP Fit Center 3441 is at 0.433284 0.310098 -2.566843 ESP Fit Center 3442 is at -1.573823 2.254877 2.423875 ESP Fit Center 3443 is at -1.162224 2.254877 2.385734 ESP Fit Center 3444 is at -1.368024 2.611332 2.385734 ESP Fit Center 3445 is at -1.779622 2.611332 2.385734 ESP Fit Center 3446 is at -1.985422 2.254877 2.385734 ESP Fit Center 3447 is at -1.779622 1.898422 2.385734 ESP Fit Center 3448 is at -1.368024 1.898422 2.385734 ESP Fit Center 3449 is at -1.573823 3.064058 2.272612 ESP Fit Center 3450 is at -1.978414 2.955648 2.272612 ESP Fit Center 3451 is at -2.274595 2.659468 2.272612 ESP Fit Center 3452 is at -2.383004 2.254877 2.272612 ESP Fit Center 3453 is at -1.896529 3.389069 2.088361 ESP Fit Center 3454 is at -2.284455 3.195905 2.088361 ESP Fit Center 3455 is at -2.576406 2.875650 2.088361 ESP Fit Center 3456 is at -2.732953 2.471556 2.088361 ESP Fit Center 3457 is at -2.732953 2.038198 2.088361 ESP Fit Center 3458 is at -2.200717 3.627583 1.839255 ESP Fit Center 3459 is at -2.562059 3.395362 1.839255 ESP Fit Center 3460 is at -2.843340 3.070746 1.839255 ESP Fit Center 3461 is at -3.021773 2.680033 1.839255 ESP Fit Center 3462 is at -2.467602 3.802948 1.533776 ESP Fit Center 3463 is at -2.800520 3.555100 1.533776 ESP Fit Center 3464 is at -3.067306 3.237156 1.533776 ESP Fit Center 3465 is at -3.253579 2.866258 1.533776 ESP Fit Center 3466 is at -2.576406 3.991401 1.182329 ESP Fit Center 3467 is at -2.915541 3.745005 1.182329 ESP Fit Center 3468 is at -3.196036 3.433484 1.182329 ESP Fit Center 3469 is at -3.405633 3.070451 1.182329 ESP Fit Center 3470 is at -2.770793 4.046269 0.796880 ESP Fit Center 3471 is at -3.097277 3.778331 0.796880 ESP Fit Center 3472 is at -3.365216 3.451847 0.796880 ESP Fit Center 3473 is at -3.034454 3.940534 0.390556 ESP Fit Center 3474 is at -3.327071 3.633646 0.390556 ESP Fit Center 3475 is at -3.556321 3.276926 0.390556 ESP Fit Center 3476 is at -3.034454 3.940534 -0.022806 ESP Fit Center 3477 is at -3.327071 3.633646 -0.022806 ESP Fit Center 3478 is at -3.556321 3.276926 -0.022806 ESP Fit Center 3479 is at -2.770793 4.046269 -0.429130 ESP Fit Center 3480 is at -3.097277 3.778331 -0.429130 ESP Fit Center 3481 is at -3.365216 3.451847 -0.429130 ESP Fit Center 3482 is at -2.576406 3.991401 -0.814579 ESP Fit Center 3483 is at -2.915541 3.745005 -0.814579 ESP Fit Center 3484 is at -3.196036 3.433484 -0.814579 ESP Fit Center 3485 is at -3.405633 3.070451 -0.814579 ESP Fit Center 3486 is at -2.086501 3.967339 -1.166027 ESP Fit Center 3487 is at -2.467602 3.802948 -1.166027 ESP Fit Center 3488 is at -2.800520 3.555100 -1.166027 ESP Fit Center 3489 is at -3.067306 3.237156 -1.166027 ESP Fit Center 3490 is at -3.253579 2.866258 -1.166027 ESP Fit Center 3491 is at -1.788587 3.748595 -1.471505 ESP Fit Center 3492 is at -2.200717 3.627583 -1.471505 ESP Fit Center 3493 is at -2.562059 3.395362 -1.471505 ESP Fit Center 3494 is at -2.843340 3.070746 -1.471505 ESP Fit Center 3495 is at -3.021773 2.680033 -1.471505 ESP Fit Center 3496 is at -1.896529 3.389069 -1.720612 ESP Fit Center 3497 is at -2.284455 3.195905 -1.720612 ESP Fit Center 3498 is at -2.576406 2.875650 -1.720612 ESP Fit Center 3499 is at -2.732953 2.471556 -1.720612 ESP Fit Center 3500 is at -1.573823 3.064058 -1.904863 ESP Fit Center 3501 is at -1.978414 2.955648 -1.904863 ESP Fit Center 3502 is at -2.274595 2.659468 -1.904863 ESP Fit Center 3503 is at -2.383004 2.254877 -1.904863 ESP Fit Center 3504 is at -1.779622 2.611332 -2.017985 ESP Fit Center 3505 is at -1.985422 2.254877 -2.017985 ESP Fit Center 3506 is at -1.573823 2.254877 -2.056125 ESP Fit Center 3507 is at 1.293709 -1.548476 1.214504 ESP Fit Center 3508 is at 0.872204 -1.855399 0.910488 ESP Fit Center 3509 is at 1.299466 -1.855399 0.910488 ESP Fit Center 3510 is at 1.294346 -2.086810 0.546444 ESP Fit Center 3511 is at 1.085835 -2.241424 0.140627 ESP Fit Center 3512 is at 1.502363 -2.194492 0.140627 ESP Fit Center 3513 is at 1.189781 -2.286746 -0.286613 ESP Fit Center 3514 is at 1.599489 -2.219578 -0.286613 ESP Fit Center 3515 is at 1.985179 -2.065905 -0.286613 ESP Fit Center 3516 is at 1.085835 -2.241424 -0.713853 ESP Fit Center 3517 is at 1.502363 -2.194492 -0.713853 ESP Fit Center 3518 is at 1.898005 -2.056051 -0.713853 ESP Fit Center 3519 is at 0.877323 -2.086810 -1.119670 ESP Fit Center 3520 is at 1.294346 -2.086810 -1.119670 ESP Fit Center 3521 is at 1.699252 -1.987009 -1.119670 ESP Fit Center 3522 is at 0.872204 -1.855399 -1.483713 ESP Fit Center 3523 is at 1.299466 -1.855399 -1.483713 ESP Fit Center 3524 is at 1.709421 -1.735026 -1.483713 ESP Fit Center 3525 is at 0.877960 -1.548476 -1.787729 ESP Fit Center 3526 is at 1.293709 -1.548476 -1.787729 ESP Fit Center 3527 is at 1.085835 -1.202619 -2.016473 ESP Fit Center 3528 is at 0.801360 1.729940 2.334974 ESP Fit Center 3529 is at 1.218115 1.729940 2.298513 ESP Fit Center 3530 is at 1.009737 2.090861 2.298513 ESP Fit Center 3531 is at 0.592982 2.090861 2.298513 ESP Fit Center 3532 is at 0.384604 1.729940 2.298513 ESP Fit Center 3533 is at 0.592982 1.369019 2.298513 ESP Fit Center 3534 is at 1.009737 1.369019 2.298513 ESP Fit Center 3535 is at 1.622208 1.729940 2.190237 ESP Fit Center 3536 is at 1.211784 2.440816 2.190237 ESP Fit Center 3537 is at 0.090484 1.319516 2.190237 ESP Fit Center 3538 is at 0.390935 1.019065 2.190237 ESP Fit Center 3539 is at 0.801360 0.909092 2.190237 ESP Fit Center 3540 is at 1.211784 1.019065 2.190237 ESP Fit Center 3541 is at 1.512235 1.319516 2.190237 ESP Fit Center 3542 is at 1.401360 0.690710 2.013435 ESP Fit Center 3543 is at 1.720613 0.958595 2.013435 ESP Fit Center 3544 is at 0.592982 2.911710 -2.143487 ESP Fit Center 3545 is at -0.398640 1.729940 -2.143487 ESP Fit Center 3546 is at 0.801360 2.550789 -2.320288 ESP Fit Center 3547 is at 0.390935 2.440816 -2.320288 ESP Fit Center 3548 is at 0.090484 2.140365 -2.320288 ESP Fit Center 3549 is at -0.019489 1.729940 -2.320288 ESP Fit Center 3550 is at 0.090484 1.319516 -2.320288 ESP Fit Center 3551 is at 1.512235 1.319516 -2.320288 ESP Fit Center 3552 is at 1.218115 1.729940 -2.428564 ESP Fit Center 3553 is at 1.009737 2.090861 -2.428564 ESP Fit Center 3554 is at 0.592982 2.090861 -2.428564 ESP Fit Center 3555 is at 0.384604 1.729940 -2.428564 ESP Fit Center 3556 is at 0.592982 1.369019 -2.428564 ESP Fit Center 3557 is at 1.009737 1.369019 -2.428564 ESP Fit Center 3558 is at 0.801360 1.729940 -2.465026 ESP Fit Center 3559 is at -0.318647 2.680771 2.520498 ESP Fit Center 3560 is at 0.098109 2.680771 2.484037 ESP Fit Center 3561 is at -0.110269 3.041692 2.484037 ESP Fit Center 3562 is at -0.527025 3.041692 2.484037 ESP Fit Center 3563 is at -0.735403 2.680771 2.484037 ESP Fit Center 3564 is at -0.527025 2.319850 2.484037 ESP Fit Center 3565 is at -0.110269 2.319850 2.484037 ESP Fit Center 3566 is at 0.502201 2.680771 2.375761 ESP Fit Center 3567 is at -1.029523 3.091195 2.375761 ESP Fit Center 3568 is at -1.139495 2.680771 2.375761 ESP Fit Center 3569 is at -1.029523 2.270347 2.375761 ESP Fit Center 3570 is at -0.729071 1.969896 2.375761 ESP Fit Center 3571 is at -0.318647 1.859923 2.375761 ESP Fit Center 3572 is at 0.091777 1.969896 2.375761 ESP Fit Center 3573 is at 0.392228 2.270347 2.375761 ESP Fit Center 3574 is at 0.881353 2.680771 2.198959 ESP Fit Center 3575 is at -0.527025 1.499002 2.198959 ESP Fit Center 3576 is at -0.110269 1.499002 2.198959 ESP Fit Center 3577 is at -0.423924 1.141677 1.959005 ESP Fit Center 3578 is at -1.515329 3.654344 -1.718008 ESP Fit Center 3579 is at -1.237900 3.452116 -1.957963 ESP Fit Center 3580 is at -1.446278 3.091195 -1.957963 ESP Fit Center 3581 is at 0.392228 3.091195 -2.134764 ESP Fit Center 3582 is at 0.091777 3.391647 -2.134764 ESP Fit Center 3583 is at -0.318647 3.501619 -2.134764 ESP Fit Center 3584 is at -0.729071 3.391647 -2.134764 ESP Fit Center 3585 is at -1.029523 3.091195 -2.134764 ESP Fit Center 3586 is at -1.139495 2.680771 -2.134764 ESP Fit Center 3587 is at -1.029523 2.270347 -2.134764 ESP Fit Center 3588 is at -0.729071 1.969896 -2.134764 ESP Fit Center 3589 is at 0.098109 2.680771 -2.243040 ESP Fit Center 3590 is at -0.110269 3.041692 -2.243040 ESP Fit Center 3591 is at -0.527025 3.041692 -2.243040 ESP Fit Center 3592 is at -0.735403 2.680771 -2.243040 ESP Fit Center 3593 is at -0.527025 2.319850 -2.243040 ESP Fit Center 3594 is at -0.110269 2.319850 -2.243040 ESP Fit Center 3595 is at -0.318647 2.680771 -2.279502 ESP Fit Center 3596 is at -0.111700 3.986534 2.631818 ESP Fit Center 3597 is at 0.305056 3.986534 2.595357 ESP Fit Center 3598 is at 0.096678 4.347454 2.595357 ESP Fit Center 3599 is at -0.320077 4.347454 2.595357 ESP Fit Center 3600 is at -0.528455 3.986534 2.595357 ESP Fit Center 3601 is at -0.320077 3.625613 2.595357 ESP Fit Center 3602 is at 0.096678 3.625613 2.595357 ESP Fit Center 3603 is at 0.709149 3.986534 2.487080 ESP Fit Center 3604 is at 0.298725 4.697409 2.487080 ESP Fit Center 3605 is at -0.111700 4.807382 2.487080 ESP Fit Center 3606 is at -0.522124 4.697409 2.487080 ESP Fit Center 3607 is at -0.822575 4.396958 2.487080 ESP Fit Center 3608 is at -0.932548 3.986534 2.487080 ESP Fit Center 3609 is at -0.822575 3.576109 2.487080 ESP Fit Center 3610 is at -0.522124 3.275658 2.487080 ESP Fit Center 3611 is at -0.111700 3.165685 2.487080 ESP Fit Center 3612 is at 0.298725 3.275658 2.487080 ESP Fit Center 3613 is at 0.599176 3.576109 2.487080 ESP Fit Center 3614 is at 0.096678 5.168303 2.310279 ESP Fit Center 3615 is at -0.320077 5.168303 2.310279 ESP Fit Center 3616 is at -0.711700 5.025764 2.310279 ESP Fit Center 3617 is at -1.030953 4.757879 2.310279 ESP Fit Center 3618 is at -1.239331 4.396958 2.310279 ESP Fit Center 3619 is at -1.311700 3.986534 2.310279 ESP Fit Center 3620 is at -1.239331 3.576109 2.310279 ESP Fit Center 3621 is at 0.807554 3.215188 2.310279 ESP Fit Center 3622 is at -0.216977 5.525627 2.070325 ESP Fit Center 3623 is at -1.640021 3.776471 2.070325 ESP Fit Center 3624 is at -0.218599 5.821930 1.774508 ESP Fit Center 3625 is at -0.632671 5.998644 -0.968182 ESP Fit Center 3626 is at -0.218599 5.821930 -1.310872 ESP Fit Center 3627 is at -0.638989 5.747804 -1.310872 ESP Fit Center 3628 is at -1.030953 5.578727 -1.310872 ESP Fit Center 3629 is at -1.937775 4.199971 -1.310872 ESP Fit Center 3630 is at -0.216977 5.525627 -1.606688 ESP Fit Center 3631 is at -0.628315 5.440150 -1.606688 ESP Fit Center 3632 is at -1.001339 5.246865 -1.606688 ESP Fit Center 3633 is at -1.308382 4.960107 -1.606688 ESP Fit Center 3634 is at -1.526673 4.601143 -1.606688 ESP Fit Center 3635 is at -1.640021 4.196596 -1.606688 ESP Fit Center 3636 is at -1.640021 3.776471 -1.606688 ESP Fit Center 3637 is at -0.320077 5.168303 -1.846643 ESP Fit Center 3638 is at -0.711700 5.025764 -1.846643 ESP Fit Center 3639 is at -1.030953 4.757879 -1.846643 ESP Fit Center 3640 is at -1.239331 4.396958 -1.846643 ESP Fit Center 3641 is at -1.311700 3.986534 -1.846643 ESP Fit Center 3642 is at -0.111700 4.807382 -2.023444 ESP Fit Center 3643 is at -0.522124 4.697409 -2.023444 ESP Fit Center 3644 is at -0.822575 4.396958 -2.023444 ESP Fit Center 3645 is at -0.932548 3.986534 -2.023444 ESP Fit Center 3646 is at 0.599176 3.576109 -2.023444 ESP Fit Center 3647 is at 0.305056 3.986534 -2.131720 ESP Fit Center 3648 is at 0.096678 4.347454 -2.131720 ESP Fit Center 3649 is at -0.320077 4.347454 -2.131720 ESP Fit Center 3650 is at -0.528455 3.986534 -2.131720 ESP Fit Center 3651 is at -0.320077 3.625613 -2.131720 ESP Fit Center 3652 is at 0.096678 3.625613 -2.131720 ESP Fit Center 3653 is at -0.111700 3.986534 -2.168182 ESP Fit Center 3654 is at 2.065380 2.254689 2.282485 ESP Fit Center 3655 is at 2.482136 2.254689 2.246024 ESP Fit Center 3656 is at 2.273758 2.615610 2.246024 ESP Fit Center 3657 is at 1.857002 2.615610 2.246024 ESP Fit Center 3658 is at 1.648624 2.254689 2.246024 ESP Fit Center 3659 is at 1.857002 1.893768 2.246024 ESP Fit Center 3660 is at 2.273758 1.893768 2.246024 ESP Fit Center 3661 is at 2.886228 2.254689 2.137748 ESP Fit Center 3662 is at 2.776256 2.665113 2.137748 ESP Fit Center 3663 is at 1.354504 2.665113 2.137748 ESP Fit Center 3664 is at 2.065380 1.433841 2.137748 ESP Fit Center 3665 is at 2.475804 1.543814 2.137748 ESP Fit Center 3666 is at 2.776256 1.844265 2.137748 ESP Fit Center 3667 is at 3.265380 2.254689 1.960946 ESP Fit Center 3668 is at 3.193011 2.665113 1.960946 ESP Fit Center 3669 is at 2.273758 1.072920 1.960946 ESP Fit Center 3670 is at 2.665380 1.215459 1.960946 ESP Fit Center 3671 is at 2.984633 1.483344 1.960946 ESP Fit Center 3672 is at 3.193011 1.844265 1.960946 ESP Fit Center 3673 is at 0.868698 3.228262 -1.956021 ESP Fit Center 3674 is at 2.984633 3.026034 -2.195975 ESP Fit Center 3675 is at 1.146127 3.026034 -2.195975 ESP Fit Center 3676 is at 2.886228 2.254689 -2.372777 ESP Fit Center 3677 is at 2.776256 2.665113 -2.372777 ESP Fit Center 3678 is at 2.475804 2.965565 -2.372777 ESP Fit Center 3679 is at 2.065380 3.075537 -2.372777 ESP Fit Center 3680 is at 1.654956 2.965565 -2.372777 ESP Fit Center 3681 is at 1.354504 2.665113 -2.372777 ESP Fit Center 3682 is at 1.244532 2.254689 -2.372777 ESP Fit Center 3683 is at 1.654956 1.543814 -2.372777 ESP Fit Center 3684 is at 2.482136 2.254689 -2.481053 ESP Fit Center 3685 is at 2.273758 2.615610 -2.481053 ESP Fit Center 3686 is at 1.857002 2.615610 -2.481053 ESP Fit Center 3687 is at 1.648624 2.254689 -2.481053 ESP Fit Center 3688 is at 1.857002 1.893768 -2.481053 ESP Fit Center 3689 is at 2.273758 1.893768 -2.481053 ESP Fit Center 3690 is at 2.065380 2.254689 -2.517515 ESP Fit Center 3691 is at 1.209578 4.518523 2.576463 ESP Fit Center 3692 is at 1.626333 4.518523 2.540002 ESP Fit Center 3693 is at 1.417956 4.879444 2.540002 ESP Fit Center 3694 is at 1.001200 4.879444 2.540002 ESP Fit Center 3695 is at 0.792822 4.518523 2.540002 ESP Fit Center 3696 is at 1.001200 4.157602 2.540002 ESP Fit Center 3697 is at 1.417956 4.157602 2.540002 ESP Fit Center 3698 is at 2.030426 4.518523 2.431726 ESP Fit Center 3699 is at 1.920453 4.928947 2.431726 ESP Fit Center 3700 is at 1.620002 5.229399 2.431726 ESP Fit Center 3701 is at 1.209578 5.339371 2.431726 ESP Fit Center 3702 is at 0.799154 5.229399 2.431726 ESP Fit Center 3703 is at 0.498702 4.928947 2.431726 ESP Fit Center 3704 is at 1.209578 3.697675 2.431726 ESP Fit Center 3705 is at 1.620002 3.807648 2.431726 ESP Fit Center 3706 is at 1.920453 4.108099 2.431726 ESP Fit Center 3707 is at 2.337209 4.928947 2.254924 ESP Fit Center 3708 is at 2.128831 5.289868 2.254924 ESP Fit Center 3709 is at 1.809578 5.557754 2.254924 ESP Fit Center 3710 is at 1.417956 5.700292 2.254924 ESP Fit Center 3711 is at 1.001200 5.700292 2.254924 ESP Fit Center 3712 is at 0.609578 5.557754 2.254924 ESP Fit Center 3713 is at 0.290324 5.289868 2.254924 ESP Fit Center 3714 is at 1.417956 3.336754 2.254924 ESP Fit Center 3715 is at 2.527682 5.320080 2.014970 ESP Fit Center 3716 is at 2.262546 5.645977 2.014970 ESP Fit Center 3717 is at 0.319939 5.778855 2.014970 ESP Fit Center 3718 is at 2.852527 5.343643 1.719154 ESP Fit Center 3719 is at 2.617956 5.700292 1.719154 ESP Fit Center 3720 is at -0.267305 6.222937 -0.644385 ESP Fit Center 3721 is at -0.062661 6.162120 -1.023537 ESP Fit Center 3722 is at 2.617956 5.700292 -1.366227 ESP Fit Center 3723 is at 2.307458 5.993232 -1.366227 ESP Fit Center 3724 is at 0.290324 6.110717 -1.366227 ESP Fit Center 3725 is at -0.052082 5.855804 -1.366227 ESP Fit Center 3726 is at 2.262546 5.645977 -1.662043 ESP Fit Center 3727 is at 1.919316 5.888255 -1.662043 ESP Fit Center 3728 is at 1.523447 6.028947 -1.662043 ESP Fit Center 3729 is at 1.104301 6.057617 -1.662043 ESP Fit Center 3730 is at 0.692962 5.972140 -1.662043 ESP Fit Center 3731 is at 0.319939 5.778855 -1.662043 ESP Fit Center 3732 is at 0.012896 5.492096 -1.662043 ESP Fit Center 3733 is at 2.128831 5.289868 -1.901998 ESP Fit Center 3734 is at 1.809578 5.557754 -1.901998 ESP Fit Center 3735 is at 1.417956 5.700292 -1.901998 ESP Fit Center 3736 is at 1.001200 5.700292 -1.901998 ESP Fit Center 3737 is at 0.609578 5.557754 -1.901998 ESP Fit Center 3738 is at 0.290324 5.289868 -1.901998 ESP Fit Center 3739 is at 1.920453 4.928947 -2.078799 ESP Fit Center 3740 is at 1.620002 5.229399 -2.078799 ESP Fit Center 3741 is at 1.209578 5.339371 -2.078799 ESP Fit Center 3742 is at 0.799154 5.229399 -2.078799 ESP Fit Center 3743 is at 0.498702 4.928947 -2.078799 ESP Fit Center 3744 is at 0.388729 4.518523 -2.078799 ESP Fit Center 3745 is at 0.799154 3.807648 -2.078799 ESP Fit Center 3746 is at 1.626333 4.518523 -2.187075 ESP Fit Center 3747 is at 1.417956 4.879444 -2.187075 ESP Fit Center 3748 is at 1.001200 4.879444 -2.187075 ESP Fit Center 3749 is at 0.792822 4.518523 -2.187075 ESP Fit Center 3750 is at 1.001200 4.157602 -2.187075 ESP Fit Center 3751 is at 1.209578 4.518523 -2.223537 ESP Fit Center 3752 is at 2.241343 3.707409 2.411954 ESP Fit Center 3753 is at 2.658098 3.707409 2.375492 ESP Fit Center 3754 is at 2.449721 4.068330 2.375492 ESP Fit Center 3755 is at 1.824587 3.707409 2.375492 ESP Fit Center 3756 is at 2.032965 3.346488 2.375492 ESP Fit Center 3757 is at 2.449721 3.346488 2.375492 ESP Fit Center 3758 is at 3.062191 3.707409 2.267216 ESP Fit Center 3759 is at 2.952218 4.117834 2.267216 ESP Fit Center 3760 is at 2.651767 4.418285 2.267216 ESP Fit Center 3761 is at 1.530467 3.296985 2.267216 ESP Fit Center 3762 is at 1.830919 2.996534 2.267216 ESP Fit Center 3763 is at 2.241343 2.886561 2.267216 ESP Fit Center 3764 is at 2.651767 2.996534 2.267216 ESP Fit Center 3765 is at 2.952218 3.296985 2.267216 ESP Fit Center 3766 is at 3.441343 3.707409 2.090414 ESP Fit Center 3767 is at 3.368974 4.117834 2.090414 ESP Fit Center 3768 is at 3.160596 4.478754 2.090414 ESP Fit Center 3769 is at 2.841343 4.746640 2.090414 ESP Fit Center 3770 is at 1.322089 2.936064 2.090414 ESP Fit Center 3771 is at 3.160596 2.936064 2.090414 ESP Fit Center 3772 is at 3.368974 3.296985 2.090414 ESP Fit Center 3773 is at 3.784033 3.707409 1.850460 ESP Fit Center 3774 is at 3.726826 4.123622 1.850460 ESP Fit Center 3775 is at 3.559447 4.508966 1.850460 ESP Fit Center 3776 is at 3.294311 4.834863 1.850460 ESP Fit Center 3777 is at 2.951081 5.077141 1.850460 ESP Fit Center 3778 is at 3.559447 2.905852 1.850460 ESP Fit Center 3779 is at 3.726826 3.291197 1.850460 ESP Fit Center 3780 is at 2.969538 5.395556 1.554644 ESP Fit Center 3781 is at 3.884292 2.882289 1.554644 ESP Fit Center 3782 is at 4.030292 3.283421 1.554644 ESP Fit Center 3783 is at 2.963203 5.656491 -1.188046 ESP Fit Center 3784 is at 2.969538 5.395556 -1.530737 ESP Fit Center 3785 is at 3.784033 3.707409 -1.826553 ESP Fit Center 3786 is at 3.294311 4.834863 -1.826553 ESP Fit Center 3787 is at 2.951081 5.077141 -1.826553 ESP Fit Center 3788 is at 2.555212 5.217833 -1.826553 ESP Fit Center 3789 is at 3.726826 3.291197 -1.826553 ESP Fit Center 3790 is at 3.441343 3.707409 -2.066507 ESP Fit Center 3791 is at 3.368974 4.117834 -2.066507 ESP Fit Center 3792 is at 3.160596 4.478754 -2.066507 ESP Fit Center 3793 is at 2.841343 4.746640 -2.066507 ESP Fit Center 3794 is at 2.449721 4.889179 -2.066507 ESP Fit Center 3795 is at 2.032965 4.889179 -2.066507 ESP Fit Center 3796 is at 1.113712 3.296985 -2.066507 ESP Fit Center 3797 is at 3.368974 3.296985 -2.066507 ESP Fit Center 3798 is at 3.062191 3.707409 -2.243309 ESP Fit Center 3799 is at 2.952218 4.117834 -2.243309 ESP Fit Center 3800 is at 2.651767 4.418285 -2.243309 ESP Fit Center 3801 is at 2.241343 4.528258 -2.243309 ESP Fit Center 3802 is at 1.830919 4.418285 -2.243309 ESP Fit Center 3803 is at 1.530467 4.117834 -2.243309 ESP Fit Center 3804 is at 1.420494 3.707409 -2.243309 ESP Fit Center 3805 is at 1.530467 3.296985 -2.243309 ESP Fit Center 3806 is at 2.952218 3.296985 -2.243309 ESP Fit Center 3807 is at 2.658098 3.707409 -2.351585 ESP Fit Center 3808 is at 2.449721 4.068330 -2.351585 ESP Fit Center 3809 is at 2.032965 4.068330 -2.351585 ESP Fit Center 3810 is at 1.824587 3.707409 -2.351585 ESP Fit Center 3811 is at 2.032965 3.346488 -2.351585 ESP Fit Center 3812 is at 2.449721 3.346488 -2.351585 ESP Fit Center 3813 is at 2.241343 3.707409 -2.388046 ESP Fit Center 3814 is at 3.304451 1.552984 1.954113 ESP Fit Center 3815 is at 3.716050 1.552984 1.915972 ESP Fit Center 3816 is at 3.510251 1.909439 1.915972 ESP Fit Center 3817 is at 3.098652 1.196529 1.915972 ESP Fit Center 3818 is at 3.510251 1.196529 1.915972 ESP Fit Center 3819 is at 4.113632 1.552984 1.802850 ESP Fit Center 3820 is at 4.005223 1.957575 1.802850 ESP Fit Center 3821 is at 3.709042 2.253755 1.802850 ESP Fit Center 3822 is at 3.709042 0.852212 1.802850 ESP Fit Center 3823 is at 4.005223 1.148393 1.802850 ESP Fit Center 3824 is at 4.483659 1.552984 1.618599 ESP Fit Center 3825 is at 4.404030 1.978963 1.618599 ESP Fit Center 3826 is at 4.175896 2.347411 1.618599 ESP Fit Center 3827 is at 3.830069 2.608568 1.618599 ESP Fit Center 3828 is at 4.404030 1.127005 1.618599 ESP Fit Center 3829 is at 4.813529 1.552984 1.369492 ESP Fit Center 3830 is at 4.752401 1.978140 1.369492 ESP Fit Center 3831 is at 4.573969 2.368853 1.369492 ESP Fit Center 3832 is at 4.292687 2.693469 1.369492 ESP Fit Center 3833 is at 5.092010 1.552984 1.064014 ESP Fit Center 3834 is at 5.043826 1.965223 1.064014 ESP Fit Center 3835 is at 4.901872 2.355239 1.064014 ESP Fit Center 3836 is at 4.673800 2.702004 1.064014 ESP Fit Center 3837 is at 4.371907 2.986826 1.064014 ESP Fit Center 3838 is at 5.265799 1.969881 0.712566 ESP Fit Center 3839 is at 5.136261 2.368558 0.712566 ESP Fit Center 3840 is at 4.926664 2.731591 0.712566 ESP Fit Center 3841 is at 4.646169 3.043112 0.712566 ESP Fit Center 3842 is at 5.417543 1.973304 0.327118 ESP Fit Center 3843 is at 5.294940 2.377471 0.327118 ESP Fit Center 3844 is at 5.095844 2.749954 0.327118 ESP Fit Center 3845 is at 4.827905 3.076438 0.327118 ESP Fit Center 3846 is at 5.494589 1.975098 -0.079206 ESP Fit Center 3847 is at 5.375124 2.381956 -0.079206 ESP Fit Center 3848 is at 5.180820 2.758853 -0.079206 ESP Fit Center 3849 is at 4.918700 3.092167 -0.079206 ESP Fit Center 3850 is at 5.494589 1.975098 -0.492569 ESP Fit Center 3851 is at 5.375124 2.381956 -0.492569 ESP Fit Center 3852 is at 5.180820 2.758853 -0.492569 ESP Fit Center 3853 is at 4.918700 3.092167 -0.492569 ESP Fit Center 3854 is at 5.417543 1.973304 -0.898893 ESP Fit Center 3855 is at 5.294940 2.377471 -0.898893 ESP Fit Center 3856 is at 5.095844 2.749954 -0.898893 ESP Fit Center 3857 is at 4.827905 3.076438 -0.898893 ESP Fit Center 3858 is at 5.265799 1.969881 -1.284341 ESP Fit Center 3859 is at 5.136261 2.368558 -1.284341 ESP Fit Center 3860 is at 4.926664 2.731591 -1.284341 ESP Fit Center 3861 is at 4.646169 3.043112 -1.284341 ESP Fit Center 3862 is at 5.043826 1.965223 -1.635789 ESP Fit Center 3863 is at 4.901872 2.355239 -1.635789 ESP Fit Center 3864 is at 4.673800 2.702004 -1.635789 ESP Fit Center 3865 is at 4.371907 2.986826 -1.635789 ESP Fit Center 3866 is at 4.012467 3.194349 -1.635789 ESP Fit Center 3867 is at 4.752401 1.978140 -1.941267 ESP Fit Center 3868 is at 4.573969 2.368853 -1.941267 ESP Fit Center 3869 is at 4.292687 2.693469 -1.941267 ESP Fit Center 3870 is at 3.931345 2.925690 -1.941267 ESP Fit Center 3871 is at 3.519215 3.046702 -1.941267 ESP Fit Center 3872 is at 4.404030 1.978963 -2.190374 ESP Fit Center 3873 is at 4.175896 2.347411 -2.190374 ESP Fit Center 3874 is at 3.830069 2.608568 -2.190374 ESP Fit Center 3875 is at 3.413255 2.727162 -2.190374 ESP Fit Center 3876 is at 4.113632 1.552984 -2.374625 ESP Fit Center 3877 is at 4.005223 1.957575 -2.374625 ESP Fit Center 3878 is at 3.709042 2.253755 -2.374625 ESP Fit Center 3879 is at 3.304451 2.362165 -2.374625 ESP Fit Center 3880 is at 2.899860 2.253755 -2.374625 ESP Fit Center 3881 is at 2.495270 1.552984 -2.374625 ESP Fit Center 3882 is at 3.716050 1.552984 -2.487747 ESP Fit Center 3883 is at 3.510251 1.909439 -2.487747 ESP Fit Center 3884 is at 3.098652 1.909439 -2.487747 ESP Fit Center 3885 is at 2.892852 1.552984 -2.487747 ESP Fit Center 3886 is at 3.304451 1.552984 -2.525887 ESP Fit Center 3887 is at 4.047360 4.115860 1.703182 ESP Fit Center 3888 is at 3.935752 4.532389 1.703182 ESP Fit Center 3889 is at 3.630832 4.837309 1.703182 ESP Fit Center 3890 is at 4.411404 4.115860 1.474438 ESP Fit Center 3891 is at 4.339210 4.525293 1.474438 ESP Fit Center 3892 is at 4.131336 4.885342 1.474438 ESP Fit Center 3893 is at 3.812854 5.152580 1.474438 ESP Fit Center 3894 is at 3.422178 5.294774 1.474438 ESP Fit Center 3895 is at 4.131336 3.346379 1.474438 ESP Fit Center 3896 is at 4.339210 3.706428 1.474438 ESP Fit Center 3897 is at 4.715420 4.115860 1.170422 ESP Fit Center 3898 is at 4.654614 4.538774 1.170422 ESP Fit Center 3899 is at 4.477123 4.927425 1.170422 ESP Fit Center 3900 is at 4.197326 5.250328 1.170422 ESP Fit Center 3901 is at 3.837890 5.481324 1.170422 ESP Fit Center 3902 is at 3.427935 5.601697 1.170422 ESP Fit Center 3903 is at 4.477123 3.304295 1.170422 ESP Fit Center 3904 is at 4.654614 3.692947 1.170422 ESP Fit Center 3905 is at 4.944164 4.115860 0.806378 ESP Fit Center 3906 is at 4.893897 4.529843 0.806378 ESP Fit Center 3907 is at 4.746019 4.919766 0.806378 ESP Fit Center 3908 is at 4.509122 5.262970 0.806378 ESP Fit Center 3909 is at 4.196976 5.539507 0.806378 ESP Fit Center 3910 is at 3.827720 5.733308 0.806378 ESP Fit Center 3911 is at 3.422815 5.833108 0.806378 ESP Fit Center 3912 is at 4.746019 3.311954 0.806378 ESP Fit Center 3913 is at 4.893897 3.701878 0.806378 ESP Fit Center 3914 is at 5.086165 4.115860 0.400562 ESP Fit Center 3915 is at 5.039233 4.532389 0.400562 ESP Fit Center 3916 is at 4.900792 4.928031 0.400562 ESP Fit Center 3917 is at 4.677784 5.282947 0.400562 ESP Fit Center 3918 is at 4.381390 5.579341 0.400562 ESP Fit Center 3919 is at 4.026474 5.802349 0.400562 ESP Fit Center 3920 is at 3.630832 5.940790 0.400562 ESP Fit Center 3921 is at 4.900792 3.303690 0.400562 ESP Fit Center 3922 is at 5.039233 3.699332 0.400562 ESP Fit Center 3923 is at 5.134303 4.115860 -0.026679 ESP Fit Center 3924 is at 5.089415 4.528603 -0.026679 ESP Fit Center 3925 is at 4.956848 4.922047 -0.026679 ESP Fit Center 3926 is at 4.742802 5.277795 -0.026679 ESP Fit Center 3927 is at 4.457285 5.579211 -0.026679 ESP Fit Center 3928 is at 4.113648 5.812203 -0.026679 ESP Fit Center 3929 is at 3.727958 5.965876 -0.026679 ESP Fit Center 3930 is at 3.318250 6.033044 -0.026679 ESP Fit Center 3931 is at 4.956848 3.309673 -0.026679 ESP Fit Center 3932 is at 5.089415 3.703117 -0.026679 ESP Fit Center 3933 is at 5.086165 4.115860 -0.453919 ESP Fit Center 3934 is at 5.039233 4.532389 -0.453919 ESP Fit Center 3935 is at 4.900792 4.928031 -0.453919 ESP Fit Center 3936 is at 4.677784 5.282947 -0.453919 ESP Fit Center 3937 is at 4.381390 5.579341 -0.453919 ESP Fit Center 3938 is at 4.026474 5.802349 -0.453919 ESP Fit Center 3939 is at 3.630832 5.940790 -0.453919 ESP Fit Center 3940 is at 3.214303 5.987722 -0.453919 ESP Fit Center 3941 is at 4.900792 3.303690 -0.453919 ESP Fit Center 3942 is at 5.039233 3.699332 -0.453919 ESP Fit Center 3943 is at 4.944164 4.115860 -0.859735 ESP Fit Center 3944 is at 4.893897 4.529843 -0.859735 ESP Fit Center 3945 is at 4.746019 4.919766 -0.859735 ESP Fit Center 3946 is at 4.509122 5.262970 -0.859735 ESP Fit Center 3947 is at 4.196976 5.539507 -0.859735 ESP Fit Center 3948 is at 3.827720 5.733308 -0.859735 ESP Fit Center 3949 is at 3.422815 5.833108 -0.859735 ESP Fit Center 3950 is at 3.005792 5.833108 -0.859735 ESP Fit Center 3951 is at 4.746019 3.311954 -0.859735 ESP Fit Center 3952 is at 4.893897 3.701878 -0.859735 ESP Fit Center 3953 is at 4.715420 4.115860 -1.223779 ESP Fit Center 3954 is at 4.654614 4.538774 -1.223779 ESP Fit Center 3955 is at 4.477123 4.927425 -1.223779 ESP Fit Center 3956 is at 4.197326 5.250328 -1.223779 ESP Fit Center 3957 is at 3.837890 5.481324 -1.223779 ESP Fit Center 3958 is at 3.427935 5.601697 -1.223779 ESP Fit Center 3959 is at 4.477123 3.304295 -1.223779 ESP Fit Center 3960 is at 4.654614 3.692947 -1.223779 ESP Fit Center 3961 is at 4.411404 4.115860 -1.527795 ESP Fit Center 3962 is at 4.339210 4.525293 -1.527795 ESP Fit Center 3963 is at 4.131336 4.885342 -1.527795 ESP Fit Center 3964 is at 3.812854 5.152580 -1.527795 ESP Fit Center 3965 is at 3.422178 5.294774 -1.527795 ESP Fit Center 3966 is at 4.131336 3.346379 -1.527795 ESP Fit Center 3967 is at 4.339210 3.706428 -1.527795 ESP Fit Center 3968 is at 4.047360 4.115860 -1.756539 ESP Fit Center 3969 is at 3.935752 4.532389 -1.756539 ESP Fit Center 3970 is at 3.630832 4.837309 -1.756539 ESP Fit Center 3971 is at 3.935752 3.699332 -1.756539 ESP Fit Center 3972 is at 3.641544 4.115860 -1.898540 ESP Fit Center 3973 is at 3.964695 0.563408 1.806001 ESP Fit Center 3974 is at 3.853820 1.192215 -2.527723 ESP Fit Center 3975 is at 3.462198 1.334753 -2.527723 ESP Fit Center 3976 is at 6.132797 1.386129 -0.154317 ESP Fit Center 3977 is at 5.779162 1.619562 -0.154317 ESP Fit Center 3978 is at 6.871982 -1.292248 -0.154317 ESP Fit Center 3979 is at 6.984710 -0.883786 -0.154317 ESP Fit Center 3980 is at 7.059155 -0.461760 -0.571073 ESP Fit Center 3981 is at 7.022693 -0.045004 -0.571073 ESP Fit Center 3982 is at 6.914417 0.359089 -0.571073 ESP Fit Center 3983 is at 6.737616 0.738240 -0.571073 ESP Fit Center 3984 is at 6.497662 1.080930 -0.571073 ESP Fit Center 3985 is at 6.201845 1.376747 -0.571073 ESP Fit Center 3986 is at 5.859155 1.616701 -0.571073 ESP Fit Center 3987 is at 6.914417 -1.282608 -0.571073 ESP Fit Center 3988 is at 7.022693 -0.878515 -0.571073 ESP Fit Center 3989 is at 7.022693 -0.461760 -0.987828 ESP Fit Center 3990 is at 6.871982 -1.292248 -0.987828 ESP Fit Center 3991 is at 6.984710 -0.883786 -0.987828 ESP Fit Center 3992 is at 3.948279 -0.872184 -2.826335 ESP Fit Center 3993 is at 1.965946 -1.855777 -1.357273 ESP Fit Center 3994 is at 1.509524 -1.535622 -1.784513 ESP Fit Center 3995 is at 1.864441 -1.758631 -1.784513 ESP Fit Center 3996 is at 2.260082 -1.897072 -1.784513 ESP Fit Center 3997 is at 1.144896 -0.876048 -2.190330 ESP Fit Center 3998 is at 1.381792 -1.219252 -2.190330 ESP Fit Center 3999 is at 1.693938 -1.495789 -2.190330 ESP Fit Center 4000 is at 2.063194 -1.689589 -2.190330 ESP Fit Center 4001 is at 2.468099 -1.789390 -2.190330 ESP Fit Center 4002 is at 2.890242 1.413695 -2.554374 ESP Fit Center 4003 is at 2.462980 1.413695 -2.554374 ESP Fit Center 4004 is at 2.053025 1.293322 -2.554374 ESP Fit Center 4005 is at 1.693589 1.062326 -2.554374 ESP Fit Center 4006 is at 1.413791 0.739423 -2.554374 ESP Fit Center 4007 is at 1.236300 0.350771 -2.554374 ESP Fit Center 4008 is at 1.175494 -0.072142 -2.554374 ESP Fit Center 4009 is at 1.236300 -0.495055 -2.554374 ESP Fit Center 4010 is at 1.413791 -0.883707 -2.554374 ESP Fit Center 4011 is at 1.693589 -1.206610 -2.554374 ESP Fit Center 4012 is at 2.053025 -1.437606 -2.554374 ESP Fit Center 4013 is at 2.462980 -1.557979 -2.554374 ESP Fit Center 4014 is at 2.890242 -1.557979 -2.554374 ESP Fit Center 4015 is at 3.873711 -0.072142 -2.858390 ESP Fit Center 4016 is at 3.801517 0.337290 -2.858390 ESP Fit Center 4017 is at 3.593643 0.697339 -2.858390 ESP Fit Center 4018 is at 3.275161 0.964577 -2.858390 ESP Fit Center 4019 is at 2.884485 1.106772 -2.858390 ESP Fit Center 4020 is at 2.468737 1.106772 -2.858390 ESP Fit Center 4021 is at 2.078061 0.964577 -2.858390 ESP Fit Center 4022 is at 1.759579 0.697339 -2.858390 ESP Fit Center 4023 is at 1.551704 0.337290 -2.858390 ESP Fit Center 4024 is at 1.479510 -0.072142 -2.858390 ESP Fit Center 4025 is at 1.551704 -0.481574 -2.858390 ESP Fit Center 4026 is at 1.759579 -0.841623 -2.858390 ESP Fit Center 4027 is at 2.078061 -1.108861 -2.858390 ESP Fit Center 4028 is at 2.468737 -1.251056 -2.858390 ESP Fit Center 4029 is at 2.884485 -1.251056 -2.858390 ESP Fit Center 4030 is at 3.275161 -1.108861 -2.858390 ESP Fit Center 4031 is at 3.593643 -0.841623 -2.858390 ESP Fit Center 4032 is at 3.801517 -0.481574 -2.858390 ESP Fit Center 4033 is at 3.509668 -0.072142 -3.087133 ESP Fit Center 4034 is at 3.398059 0.344386 -3.087133 ESP Fit Center 4035 is at 3.093139 0.649306 -3.087133 ESP Fit Center 4036 is at 2.676611 0.760915 -3.087133 ESP Fit Center 4037 is at 2.260082 0.649306 -3.087133 ESP Fit Center 4038 is at 1.955163 0.344386 -3.087133 ESP Fit Center 4039 is at 1.843554 -0.072142 -3.087133 ESP Fit Center 4040 is at 1.955163 -0.488670 -3.087133 ESP Fit Center 4041 is at 2.260082 -0.793590 -3.087133 ESP Fit Center 4042 is at 2.676611 -0.905199 -3.087133 ESP Fit Center 4043 is at 3.093139 -0.793590 -3.087133 ESP Fit Center 4044 is at 3.398059 -0.488670 -3.087133 ESP Fit Center 4045 is at 3.103851 -0.072142 -3.229135 ESP Fit Center 4046 is at 2.890231 0.297859 -3.229135 ESP Fit Center 4047 is at 2.462991 0.297859 -3.229135 ESP Fit Center 4048 is at 2.249371 -0.072142 -3.229135 ESP Fit Center 4049 is at 2.462991 -0.442143 -3.229135 ESP Fit Center 4050 is at 2.890231 -0.442143 -3.229135 ESP Fit Center 4051 is at 2.676611 -0.072142 -3.277273 ESP Fit Center 4052 is at 2.970254 0.082859 2.296234 ESP Fit Center 4053 is at 2.543014 0.082859 2.296234 ESP Fit Center 4054 is at 2.329394 -0.287142 2.296234 ESP Fit Center 4055 is at 3.478083 0.129387 2.154232 ESP Fit Center 4056 is at 3.173163 0.434307 2.154232 ESP Fit Center 4057 is at 2.756634 0.545915 2.154232 ESP Fit Center 4058 is at 2.340106 0.434307 2.154232 ESP Fit Center 4059 is at 2.035186 0.129387 2.154232 ESP Fit Center 4060 is at 1.923577 -0.287142 2.154232 ESP Fit Center 4061 is at 2.035186 -0.703670 2.154232 ESP Fit Center 4062 is at 3.673666 0.482340 1.925489 ESP Fit Center 4063 is at 3.355184 0.749578 1.925489 ESP Fit Center 4064 is at 2.964509 0.891772 1.925489 ESP Fit Center 4065 is at 2.548760 0.891772 1.925489 ESP Fit Center 4066 is at 2.158084 0.749578 1.925489 ESP Fit Center 4067 is at 1.839602 0.482340 1.925489 ESP Fit Center 4068 is at 1.631728 0.122291 1.925489 ESP Fit Center 4069 is at 1.559534 -0.287142 1.925489 ESP Fit Center 4070 is at 1.631728 -0.696574 1.925489 ESP Fit Center 4071 is at 1.493815 -1.098706 1.621473 ESP Fit Center 4072 is at 6.625504 -1.909050 0.461848 ESP Fit Center 4073 is at 6.582958 -2.327441 0.461848 ESP Fit Center 4074 is at 6.802305 -1.909050 0.082696 ESP Fit Center 4075 is at 6.761550 -1.482239 0.082696 ESP Fit Center 4076 is at 6.640756 -2.747247 0.082696 ESP Fit Center 4077 is at 6.761550 -2.335861 0.082696 ESP Fit Center 4078 is at 6.910581 -1.909050 -0.321396 ESP Fit Center 4079 is at 6.872598 -1.487024 -0.321396 ESP Fit Center 4080 is at 6.576020 -3.121307 -0.321396 ESP Fit Center 4081 is at 6.759870 -2.739538 -0.321396 ESP Fit Center 4082 is at 6.872598 -2.331076 -0.321396 ESP Fit Center 4083 is at 6.947043 -1.909050 -0.738152 ESP Fit Center 4084 is at 6.910581 -1.492295 -0.738152 ESP Fit Center 4085 is at 6.625504 -3.109050 -0.738152 ESP Fit Center 4086 is at 6.802305 -2.729899 -0.738152 ESP Fit Center 4087 is at 6.910581 -2.325806 -0.738152 ESP Fit Center 4088 is at 6.910581 -1.909050 -1.154908 ESP Fit Center 4089 is at 6.872598 -1.487024 -1.154908 ESP Fit Center 4090 is at 2.193019 -2.120916 -1.154908 ESP Fit Center 4091 is at 2.268679 -2.537839 -1.154908 ESP Fit Center 4092 is at 6.326956 -3.464114 -1.154908 ESP Fit Center 4093 is at 6.576020 -3.121307 -1.154908 ESP Fit Center 4094 is at 6.759870 -2.739538 -1.154908 ESP Fit Center 4095 is at 6.872598 -2.331076 -1.154908 ESP Fit Center 4096 is at 6.802305 -1.909050 -1.559000 ESP Fit Center 4097 is at 6.761550 -1.482239 -1.559000 ESP Fit Center 4098 is at 2.301992 -2.123426 -1.559000 ESP Fit Center 4099 is at 2.383134 -2.544431 -1.559000 ESP Fit Center 4100 is at 2.542486 -2.942471 -1.559000 ESP Fit Center 4101 is at 2.774287 -3.303161 -1.559000 ESP Fit Center 4102 is at 6.640756 -2.747247 -1.559000 ESP Fit Center 4103 is at 6.761550 -2.335861 -1.559000 ESP Fit Center 4104 is at 6.625504 -1.909050 -1.938152 ESP Fit Center 4105 is at 6.582958 -1.490659 -1.938152 ESP Fit Center 4106 is at 2.479246 -2.119325 -1.938152 ESP Fit Center 4107 is at 2.563902 -2.531265 -1.938152 ESP Fit Center 4108 is at 2.729747 -2.917731 -1.938152 ESP Fit Center 4109 is at 2.969994 -3.262902 -1.938152 ESP Fit Center 4110 is at 3.274804 -3.552647 -1.938152 ESP Fit Center 4111 is at 2.720967 -2.122488 -2.280842 ESP Fit Center 4112 is at 2.819412 -2.537856 -2.280842 ESP Fit Center 4113 is at 3.010993 -2.919326 -2.280842 ESP Fit Center 4114 is at 3.018721 -1.698987 -2.576659 ESP Fit Center 4115 is at 3.018721 -2.119113 -2.576659 ESP Fit Center 4116 is at 3.627789 -1.137705 -2.816613 ESP Fit Center 4117 is at 3.419412 -1.498626 -2.816613 ESP Fit Center 4118 is at 5.210832 -0.244041 2.274209 ESP Fit Center 4119 is at 5.638072 -0.244041 2.226071 ESP Fit Center 4120 is at 5.424452 0.125960 2.226071 ESP Fit Center 4121 is at 4.997212 0.125960 2.226071 ESP Fit Center 4122 is at 6.043889 -0.244041 2.084070 ESP Fit Center 4123 is at 5.932280 0.172488 2.084070 ESP Fit Center 4124 is at 5.627360 0.477408 2.084070 ESP Fit Center 4125 is at 5.210832 0.589016 2.084070 ESP Fit Center 4126 is at 4.794304 0.477408 2.084070 ESP Fit Center 4127 is at 4.489384 0.172488 2.084070 ESP Fit Center 4128 is at 5.932280 -0.660569 2.084070 ESP Fit Center 4129 is at 6.407932 -0.244041 1.855326 ESP Fit Center 4130 is at 6.335738 0.165392 1.855326 ESP Fit Center 4131 is at 6.127864 0.525441 1.855326 ESP Fit Center 4132 is at 5.809382 0.792679 1.855326 ESP Fit Center 4133 is at 5.418706 0.934873 1.855326 ESP Fit Center 4134 is at 5.002958 0.934873 1.855326 ESP Fit Center 4135 is at 4.612282 0.792679 1.855326 ESP Fit Center 4136 is at 4.293800 0.525441 1.855326 ESP Fit Center 4137 is at 4.085926 0.165392 1.855326 ESP Fit Center 4138 is at 6.127864 -1.013522 1.855326 ESP Fit Center 4139 is at 6.335738 -0.653473 1.855326 ESP Fit Center 4140 is at 6.711948 -0.244041 1.551310 ESP Fit Center 4141 is at 6.651143 0.178873 1.551310 ESP Fit Center 4142 is at 6.473651 0.567524 1.551310 ESP Fit Center 4143 is at 6.193854 0.890427 1.551310 ESP Fit Center 4144 is at 5.834418 1.121423 1.551310 ESP Fit Center 4145 is at 5.424463 1.241797 1.551310 ESP Fit Center 4146 is at 4.997201 1.241797 1.551310 ESP Fit Center 4147 is at 4.587246 1.121423 1.551310 ESP Fit Center 4148 is at 6.193854 -1.378509 1.551310 ESP Fit Center 4149 is at 6.473651 -1.055606 1.551310 ESP Fit Center 4150 is at 6.651143 -0.666954 1.551310 ESP Fit Center 4151 is at 6.940692 -0.244041 1.187266 ESP Fit Center 4152 is at 6.890426 0.169942 1.187266 ESP Fit Center 4153 is at 6.742547 0.559865 1.187266 ESP Fit Center 4154 is at 6.505651 0.903069 1.187266 ESP Fit Center 4155 is at 6.193505 1.179606 1.187266 ESP Fit Center 4156 is at 5.824249 1.373407 1.187266 ESP Fit Center 4157 is at 5.419344 1.473207 1.187266 ESP Fit Center 4158 is at 5.002320 1.473207 1.187266 ESP Fit Center 4159 is at 6.505651 -1.391150 1.187266 ESP Fit Center 4160 is at 6.742547 -1.047947 1.187266 ESP Fit Center 4161 is at 6.890426 -0.658023 1.187266 ESP Fit Center 4162 is at 7.082694 -0.244041 0.781449 ESP Fit Center 4163 is at 7.035762 0.172488 0.781449 ESP Fit Center 4164 is at 6.897321 0.568130 0.781449 ESP Fit Center 4165 is at 6.674312 0.923046 0.781449 ESP Fit Center 4166 is at 6.377919 1.219440 0.781449 ESP Fit Center 4167 is at 6.023002 1.442448 0.781449 ESP Fit Center 4168 is at 5.627360 1.580889 0.781449 ESP Fit Center 4169 is at 6.674312 -1.411127 0.781449 ESP Fit Center 4170 is at 6.897321 -1.056211 0.781449 ESP Fit Center 4171 is at 7.035762 -0.660569 0.781449 ESP Fit Center 4172 is at 7.130832 -0.244041 0.354209 ESP Fit Center 4173 is at 7.085943 0.168703 0.354209 ESP Fit Center 4174 is at 6.953377 0.562146 0.354209 ESP Fit Center 4175 is at 6.739331 0.917894 0.354209 ESP Fit Center 4176 is at 6.453814 1.219310 0.354209 ESP Fit Center 4177 is at 6.110176 1.452302 0.354209 ESP Fit Center 4178 is at 5.724486 1.605975 0.354209 ESP Fit Center 4179 is at 6.739331 -1.405975 0.354209 ESP Fit Center 4180 is at 6.953377 -1.050228 0.354209 ESP Fit Center 4181 is at 7.085943 -0.656784 0.354209 ESP Fit Center 4182 is at 7.082694 -0.244041 -0.073031 ESP Fit Center 4183 is at 7.035762 0.172488 -0.073031 ESP Fit Center 4184 is at 6.897321 0.568130 -0.073031 ESP Fit Center 4185 is at 6.674312 0.923046 -0.073031 ESP Fit Center 4186 is at 6.377919 1.219440 -0.073031 ESP Fit Center 4187 is at 7.035762 -0.660569 -0.073031 ESP Fit Center 4188 is at 6.469296 1.123344 -0.607118 ESP Fit Center 4189 is at 7.046338 -0.023766 -1.012935 ESP Fit Center 4190 is at 6.999407 0.392762 -1.012935 ESP Fit Center 4191 is at 6.860966 0.788404 -1.012935 ESP Fit Center 4192 is at 6.637957 1.143321 -1.012935 ESP Fit Center 4193 is at 6.341563 1.439714 -1.012935 ESP Fit Center 4194 is at 5.986647 1.662723 -1.012935 ESP Fit Center 4195 is at 5.591005 1.801164 -1.012935 ESP Fit Center 4196 is at 7.094477 -0.023766 -1.440175 ESP Fit Center 4197 is at 7.049588 0.388977 -1.440175 ESP Fit Center 4198 is at 6.917021 0.782421 -1.440175 ESP Fit Center 4199 is at 6.702975 1.138169 -1.440175 ESP Fit Center 4200 is at 6.417458 1.439585 -1.440175 ESP Fit Center 4201 is at 6.073821 1.672577 -1.440175 ESP Fit Center 4202 is at 5.688131 1.826250 -1.440175 ESP Fit Center 4203 is at 5.278423 1.893418 -1.440175 ESP Fit Center 4204 is at 6.917021 -0.829953 -1.440175 ESP Fit Center 4205 is at 7.049588 -0.436509 -1.440175 ESP Fit Center 4206 is at 7.046338 -0.023766 -1.867415 ESP Fit Center 4207 is at 6.999407 0.392762 -1.867415 ESP Fit Center 4208 is at 6.860966 0.788404 -1.867415 ESP Fit Center 4209 is at 6.637957 1.143321 -1.867415 ESP Fit Center 4210 is at 6.341563 1.439714 -1.867415 ESP Fit Center 4211 is at 5.986647 1.662723 -1.867415 ESP Fit Center 4212 is at 5.591005 1.801164 -1.867415 ESP Fit Center 4213 is at 5.174477 1.848096 -1.867415 ESP Fit Center 4214 is at 6.637957 -1.190853 -1.867415 ESP Fit Center 4215 is at 6.860966 -0.835936 -1.867415 ESP Fit Center 4216 is at 6.999407 -0.440294 -1.867415 ESP Fit Center 4217 is at 6.904337 -0.023766 -2.273232 ESP Fit Center 4218 is at 6.854070 0.390217 -2.273232 ESP Fit Center 4219 is at 6.706192 0.780140 -2.273232 ESP Fit Center 4220 is at 6.469296 1.123344 -2.273232 ESP Fit Center 4221 is at 6.157149 1.399881 -2.273232 ESP Fit Center 4222 is at 5.787893 1.593681 -2.273232 ESP Fit Center 4223 is at 5.382988 1.693482 -2.273232 ESP Fit Center 4224 is at 4.965965 1.693482 -2.273232 ESP Fit Center 4225 is at 4.561060 1.593681 -2.273232 ESP Fit Center 4226 is at 6.469296 -1.170875 -2.273232 ESP Fit Center 4227 is at 6.706192 -0.827672 -2.273232 ESP Fit Center 4228 is at 6.854070 -0.437749 -2.273232 ESP Fit Center 4229 is at 6.675593 -0.023766 -2.637276 ESP Fit Center 4230 is at 6.614787 0.399147 -2.637276 ESP Fit Center 4231 is at 6.437296 0.787799 -2.637276 ESP Fit Center 4232 is at 6.157499 1.110702 -2.637276 ESP Fit Center 4233 is at 5.798063 1.341698 -2.637276 ESP Fit Center 4234 is at 5.388108 1.462071 -2.637276 ESP Fit Center 4235 is at 4.960845 1.462071 -2.637276 ESP Fit Center 4236 is at 4.550890 1.341698 -2.637276 ESP Fit Center 4237 is at 4.191454 1.110702 -2.637276 ESP Fit Center 4238 is at 6.157499 -1.158234 -2.637276 ESP Fit Center 4239 is at 6.437296 -0.835331 -2.637276 ESP Fit Center 4240 is at 6.614787 -0.446679 -2.637276 ESP Fit Center 4241 is at 6.371577 -0.023766 -2.941292 ESP Fit Center 4242 is at 6.299383 0.385666 -2.941292 ESP Fit Center 4243 is at 6.091509 0.745715 -2.941292 ESP Fit Center 4244 is at 5.773027 1.012953 -2.941292 ESP Fit Center 4245 is at 5.382351 1.155148 -2.941292 ESP Fit Center 4246 is at 4.966602 1.155148 -2.941292 ESP Fit Center 4247 is at 4.575926 1.012953 -2.941292 ESP Fit Center 4248 is at 4.257444 0.745715 -2.941292 ESP Fit Center 4249 is at 4.049570 0.385666 -2.941292 ESP Fit Center 4250 is at 3.977376 -0.023766 -2.941292 ESP Fit Center 4251 is at 4.049570 -0.433198 -2.941292 ESP Fit Center 4252 is at 4.257444 -0.793247 -2.941292 ESP Fit Center 4253 is at 5.773027 -1.060485 -2.941292 ESP Fit Center 4254 is at 6.091509 -0.793247 -2.941292 ESP Fit Center 4255 is at 6.299383 -0.433198 -2.941292 ESP Fit Center 4256 is at 6.007533 -0.023766 -3.170035 ESP Fit Center 4257 is at 5.895925 0.392762 -3.170035 ESP Fit Center 4258 is at 5.591005 0.697682 -3.170035 ESP Fit Center 4259 is at 5.174477 0.809291 -3.170035 ESP Fit Center 4260 is at 4.757948 0.697682 -3.170035 ESP Fit Center 4261 is at 4.453028 0.392762 -3.170035 ESP Fit Center 4262 is at 4.341420 -0.023766 -3.170035 ESP Fit Center 4263 is at 4.453028 -0.440294 -3.170035 ESP Fit Center 4264 is at 4.757948 -0.745214 -3.170035 ESP Fit Center 4265 is at 5.174477 -0.856823 -3.170035 ESP Fit Center 4266 is at 5.591005 -0.745214 -3.170035 ESP Fit Center 4267 is at 5.895925 -0.440294 -3.170035 ESP Fit Center 4268 is at 5.601717 -0.023766 -3.312037 ESP Fit Center 4269 is at 5.388097 0.346235 -3.312037 ESP Fit Center 4270 is at 4.960856 0.346235 -3.312037 ESP Fit Center 4271 is at 4.747236 -0.023766 -3.312037 ESP Fit Center 4272 is at 4.960856 -0.393767 -3.312037 ESP Fit Center 4273 is at 5.388097 -0.393767 -3.312037 ESP Fit Center 4274 is at 5.174477 -0.023766 -3.360175 ESP Fit Center 4275 is at 6.299185 -3.468756 -1.619564 ESP Fit Center 4276 is at 6.513231 -3.113008 -1.619564 ESP Fit Center 4277 is at 6.645798 -2.719565 -1.619564 ESP Fit Center 4278 is at 6.642548 -2.306821 -2.046804 ESP Fit Center 4279 is at 6.595616 -1.890293 -2.046804 ESP Fit Center 4280 is at 3.603599 -3.770302 -2.046804 ESP Fit Center 4281 is at 5.937773 -3.770302 -2.046804 ESP Fit Center 4282 is at 6.234166 -3.473908 -2.046804 ESP Fit Center 4283 is at 6.457175 -3.118992 -2.046804 ESP Fit Center 4284 is at 6.595616 -2.723350 -2.046804 ESP Fit Center 4285 is at 6.500546 -2.306821 -2.452621 ESP Fit Center 4286 is at 6.450280 -1.892839 -2.452621 ESP Fit Center 4287 is at 6.302401 -1.502915 -2.452621 ESP Fit Center 4288 is at 3.238971 -3.110727 -2.452621 ESP Fit Center 4289 is at 3.475867 -3.453931 -2.452621 ESP Fit Center 4290 is at 3.788013 -3.730468 -2.452621 ESP Fit Center 4291 is at 4.157269 -3.924269 -2.452621 ESP Fit Center 4292 is at 4.562174 -4.024069 -2.452621 ESP Fit Center 4293 is at 4.979198 -4.024069 -2.452621 ESP Fit Center 4294 is at 5.384103 -3.924269 -2.452621 ESP Fit Center 4295 is at 5.753359 -3.730468 -2.452621 ESP Fit Center 4296 is at 6.065505 -3.453931 -2.452621 ESP Fit Center 4297 is at 6.302401 -3.110727 -2.452621 ESP Fit Center 4298 is at 6.450280 -2.720804 -2.452621 ESP Fit Center 4299 is at 6.271802 -2.306821 -2.816664 ESP Fit Center 4300 is at 6.210997 -1.883908 -2.816664 ESP Fit Center 4301 is at 6.033506 -1.495257 -2.816664 ESP Fit Center 4302 is at 3.330375 -1.883908 -2.816664 ESP Fit Center 4303 is at 3.269570 -2.306821 -2.816664 ESP Fit Center 4304 is at 3.330375 -2.729735 -2.816664 ESP Fit Center 4305 is at 3.507867 -3.118386 -2.816664 ESP Fit Center 4306 is at 3.787664 -3.441289 -2.816664 ESP Fit Center 4307 is at 4.147100 -3.672285 -2.816664 ESP Fit Center 4308 is at 4.557055 -3.792659 -2.816664 ESP Fit Center 4309 is at 4.984317 -3.792659 -2.816664 ESP Fit Center 4310 is at 5.394272 -3.672285 -2.816664 ESP Fit Center 4311 is at 5.753708 -3.441289 -2.816664 ESP Fit Center 4312 is at 6.033506 -3.118386 -2.816664 ESP Fit Center 4313 is at 6.210997 -2.729735 -2.816664 ESP Fit Center 4314 is at 5.967786 -2.306821 -3.120680 ESP Fit Center 4315 is at 5.895592 -1.897389 -3.120680 ESP Fit Center 4316 is at 5.687718 -1.537340 -3.120680 ESP Fit Center 4317 is at 5.369236 -1.270102 -3.120680 ESP Fit Center 4318 is at 4.978560 -1.127908 -3.120680 ESP Fit Center 4319 is at 4.562812 -1.127908 -3.120680 ESP Fit Center 4320 is at 4.172136 -1.270102 -3.120680 ESP Fit Center 4321 is at 3.853654 -1.537340 -3.120680 ESP Fit Center 4322 is at 3.645780 -1.897389 -3.120680 ESP Fit Center 4323 is at 3.573586 -2.306821 -3.120680 ESP Fit Center 4324 is at 3.645780 -2.716254 -3.120680 ESP Fit Center 4325 is at 3.853654 -3.076303 -3.120680 ESP Fit Center 4326 is at 4.172136 -3.343541 -3.120680 ESP Fit Center 4327 is at 4.562812 -3.485735 -3.120680 ESP Fit Center 4328 is at 4.978560 -3.485735 -3.120680 ESP Fit Center 4329 is at 5.369236 -3.343541 -3.120680 ESP Fit Center 4330 is at 5.687718 -3.076303 -3.120680 ESP Fit Center 4331 is at 5.895592 -2.716254 -3.120680 ESP Fit Center 4332 is at 5.603743 -2.306821 -3.349424 ESP Fit Center 4333 is at 5.492134 -1.890293 -3.349424 ESP Fit Center 4334 is at 5.187214 -1.585373 -3.349424 ESP Fit Center 4335 is at 4.770686 -1.473765 -3.349424 ESP Fit Center 4336 is at 4.354158 -1.585373 -3.349424 ESP Fit Center 4337 is at 4.049238 -1.890293 -3.349424 ESP Fit Center 4338 is at 3.937629 -2.306821 -3.349424 ESP Fit Center 4339 is at 4.049238 -2.723350 -3.349424 ESP Fit Center 4340 is at 4.354158 -3.028270 -3.349424 ESP Fit Center 4341 is at 4.770686 -3.139878 -3.349424 ESP Fit Center 4342 is at 5.187214 -3.028270 -3.349424 ESP Fit Center 4343 is at 5.492134 -2.723350 -3.349424 ESP Fit Center 4344 is at 5.197926 -2.306821 -3.491426 ESP Fit Center 4345 is at 4.984306 -1.936821 -3.491426 ESP Fit Center 4346 is at 4.557066 -1.936821 -3.491426 ESP Fit Center 4347 is at 4.343446 -2.306821 -3.491426 ESP Fit Center 4348 is at 4.557066 -2.676822 -3.491426 ESP Fit Center 4349 is at 4.984306 -2.676822 -3.491426 ESP Fit Center 4350 is at 4.770686 -2.306821 -3.539564 ESP Fit Center 4351 is at -4.158304 1.719288 2.174206 ESP Fit Center 4352 is at -4.371924 1.349287 2.174206 ESP Fit Center 4353 is at -3.944684 2.182344 2.032204 ESP Fit Center 4354 is at -4.361212 2.070735 2.032204 ESP Fit Center 4355 is at -3.346134 2.386006 1.803461 ESP Fit Center 4356 is at -3.736809 2.528201 1.803461 ESP Fit Center 4357 is at -4.152558 2.528201 1.803461 ESP Fit Center 4358 is at -4.543234 2.386006 1.803461 ESP Fit Center 4359 is at -3.731053 2.835124 1.499445 ESP Fit Center 4360 is at -4.158315 2.835124 1.499445 ESP Fit Center 4361 is at -4.568270 2.714750 1.499445 ESP Fit Center 4362 is at -4.927706 2.483755 1.499445 ESP Fit Center 4363 is at -3.736172 3.066535 1.135401 ESP Fit Center 4364 is at -4.153195 3.066535 1.135401 ESP Fit Center 4365 is at -4.558101 2.966734 1.135401 ESP Fit Center 4366 is at -4.927356 2.772934 1.135401 ESP Fit Center 4367 is at -5.239503 2.496396 1.135401 ESP Fit Center 4368 is at -3.944684 3.221149 0.729584 ESP Fit Center 4369 is at -4.361212 3.174217 0.729584 ESP Fit Center 4370 is at -4.756854 3.035776 0.729584 ESP Fit Center 4371 is at -5.111770 2.812767 0.729584 ESP Fit Center 4372 is at -5.408164 2.516374 0.729584 ESP Fit Center 4373 is at -3.840737 3.266471 0.302344 ESP Fit Center 4374 is at -4.255305 3.243994 0.302344 ESP Fit Center 4375 is at -4.655349 3.132922 0.302344 ESP Fit Center 4376 is at -5.022163 2.938450 0.302344 ESP Fit Center 4377 is at -5.338595 2.669670 0.302344 ESP Fit Center 4378 is at -3.944684 3.221149 -0.124896 ESP Fit Center 4379 is at -4.361212 3.174217 -0.124896 ESP Fit Center 4380 is at -4.756854 3.035776 -0.124896 ESP Fit Center 4381 is at -5.111770 2.812767 -0.124896 ESP Fit Center 4382 is at -5.408164 2.516374 -0.124896 ESP Fit Center 4383 is at -3.736172 3.066535 -0.530713 ESP Fit Center 4384 is at -4.153195 3.066535 -0.530713 ESP Fit Center 4385 is at -4.558101 2.966734 -0.530713 ESP Fit Center 4386 is at -4.927356 2.772934 -0.530713 ESP Fit Center 4387 is at -5.239503 2.496396 -0.530713 ESP Fit Center 4388 is at -3.731053 2.835124 -0.894756 ESP Fit Center 4389 is at -4.158315 2.835124 -0.894756 ESP Fit Center 4390 is at -4.568270 2.714750 -0.894756 ESP Fit Center 4391 is at -4.927706 2.483755 -0.894756 ESP Fit Center 4392 is at -3.736809 2.528201 -1.198772 ESP Fit Center 4393 is at -4.152558 2.528201 -1.198772 ESP Fit Center 4394 is at -4.543234 2.386006 -1.198772 ESP Fit Center 4395 is at -4.861716 2.118768 -1.198772 ESP Fit Center 4396 is at -4.361212 2.070735 -1.427516 ESP Fit Center 4397 is at -4.666132 1.765815 -1.427516 ESP Fit Center 4398 is at -1.145146 5.010396 2.236192 ESP Fit Center 4399 is at -1.358766 4.640395 2.236192 ESP Fit Center 4400 is at -0.931526 5.473452 2.094191 ESP Fit Center 4401 is at -1.348055 5.361843 2.094191 ESP Fit Center 4402 is at -1.652975 5.056923 2.094191 ESP Fit Center 4403 is at -1.764583 4.640395 2.094191 ESP Fit Center 4404 is at -1.652975 4.223867 2.094191 ESP Fit Center 4405 is at -0.723652 5.819309 1.865447 ESP Fit Center 4406 is at -1.139401 5.819309 1.865447 ESP Fit Center 4407 is at -1.530076 5.677114 1.865447 ESP Fit Center 4408 is at -1.848558 5.409876 1.865447 ESP Fit Center 4409 is at -2.056433 5.049827 1.865447 ESP Fit Center 4410 is at -2.128627 4.640395 1.865447 ESP Fit Center 4411 is at -2.056433 4.230963 1.865447 ESP Fit Center 4412 is at -0.307940 6.005859 1.561431 ESP Fit Center 4413 is at -0.717895 6.126232 1.561431 ESP Fit Center 4414 is at -1.145157 6.126232 1.561431 ESP Fit Center 4415 is at -1.555113 6.005859 1.561431 ESP Fit Center 4416 is at -1.914548 5.774863 1.561431 ESP Fit Center 4417 is at -2.194346 5.451960 1.561431 ESP Fit Center 4418 is at -2.371837 5.063308 1.561431 ESP Fit Center 4419 is at -2.432643 4.640395 1.561431 ESP Fit Center 4420 is at -2.371837 4.217482 1.561431 ESP Fit Center 4421 is at -0.318109 6.257842 1.197387 ESP Fit Center 4422 is at -0.723015 6.357643 1.197387 ESP Fit Center 4423 is at -1.140038 6.357643 1.197387 ESP Fit Center 4424 is at -1.544943 6.257842 1.197387 ESP Fit Center 4425 is at -1.914199 6.064042 1.197387 ESP Fit Center 4426 is at -2.226345 5.787504 1.197387 ESP Fit Center 4427 is at -2.463241 5.444301 1.197387 ESP Fit Center 4428 is at -2.611120 5.054378 1.197387 ESP Fit Center 4429 is at -2.661386 4.640395 1.197387 ESP Fit Center 4430 is at -2.611120 4.226412 1.197387 ESP Fit Center 4431 is at -0.514998 6.465325 0.791571 ESP Fit Center 4432 is at -0.931526 6.512257 0.791571 ESP Fit Center 4433 is at -1.348055 6.465325 0.791571 ESP Fit Center 4434 is at -1.743697 6.326884 0.791571 ESP Fit Center 4435 is at -2.098613 6.103875 0.791571 ESP Fit Center 4436 is at -2.395007 5.807482 0.791571 ESP Fit Center 4437 is at -2.618015 5.452565 0.791571 ESP Fit Center 4438 is at -2.756456 5.056923 0.791571 ESP Fit Center 4439 is at -2.803388 4.640395 0.791571 ESP Fit Center 4440 is at -2.756456 4.223867 0.791571 ESP Fit Center 4441 is at -0.417872 6.490411 0.364331 ESP Fit Center 4442 is at -0.827580 6.557579 0.364331 ESP Fit Center 4443 is at -1.242148 6.535102 0.364331 ESP Fit Center 4444 is at -1.642191 6.424030 0.364331 ESP Fit Center 4445 is at -2.009005 6.229558 0.364331 ESP Fit Center 4446 is at -2.325438 5.960778 0.364331 ESP Fit Center 4447 is at -2.576692 5.630258 0.364331 ESP Fit Center 4448 is at -2.751020 5.253454 0.364331 ESP Fit Center 4449 is at -2.840271 4.847983 0.364331 ESP Fit Center 4450 is at -2.840271 4.432806 0.364331 ESP Fit Center 4451 is at -0.514998 6.465325 -0.062910 ESP Fit Center 4452 is at -0.931526 6.512257 -0.062910 ESP Fit Center 4453 is at -1.348055 6.465325 -0.062910 ESP Fit Center 4454 is at -1.743697 6.326884 -0.062910 ESP Fit Center 4455 is at -2.098613 6.103875 -0.062910 ESP Fit Center 4456 is at -2.395007 5.807482 -0.062910 ESP Fit Center 4457 is at -2.618015 5.452565 -0.062910 ESP Fit Center 4458 is at -2.756456 5.056923 -0.062910 ESP Fit Center 4459 is at -2.803388 4.640395 -0.062910 ESP Fit Center 4460 is at -2.756456 4.223867 -0.062910 ESP Fit Center 4461 is at -0.723015 6.357643 -0.468726 ESP Fit Center 4462 is at -1.140038 6.357643 -0.468726 ESP Fit Center 4463 is at -1.544943 6.257842 -0.468726 ESP Fit Center 4464 is at -1.914199 6.064042 -0.468726 ESP Fit Center 4465 is at -2.226345 5.787504 -0.468726 ESP Fit Center 4466 is at -2.463241 5.444301 -0.468726 ESP Fit Center 4467 is at -2.611120 5.054378 -0.468726 ESP Fit Center 4468 is at -2.661386 4.640395 -0.468726 ESP Fit Center 4469 is at -2.611120 4.226412 -0.468726 ESP Fit Center 4470 is at -0.717895 6.126232 -0.832770 ESP Fit Center 4471 is at -1.145157 6.126232 -0.832770 ESP Fit Center 4472 is at -1.555113 6.005859 -0.832770 ESP Fit Center 4473 is at -1.914548 5.774863 -0.832770 ESP Fit Center 4474 is at -2.194346 5.451960 -0.832770 ESP Fit Center 4475 is at -2.371837 5.063308 -0.832770 ESP Fit Center 4476 is at -2.432643 4.640395 -0.832770 ESP Fit Center 4477 is at -2.371837 4.217482 -0.832770 ESP Fit Center 4478 is at -1.139401 5.819309 -1.136786 ESP Fit Center 4479 is at -1.530076 5.677114 -1.136786 ESP Fit Center 4480 is at -1.848558 5.409876 -1.136786 ESP Fit Center 4481 is at -2.056433 5.049827 -1.136786 ESP Fit Center 4482 is at -2.128627 4.640395 -1.136786 ESP Fit Center 4483 is at -1.348055 5.361843 -1.365530 ESP Fit Center 4484 is at -1.652975 5.056923 -1.365530 ESP Fit Center 4485 is at 1.579428 5.929848 2.138476 ESP Fit Center 4486 is at 1.152188 5.929848 2.138476 ESP Fit Center 4487 is at 2.087256 5.976376 1.996475 ESP Fit Center 4488 is at 1.782337 6.281296 1.996475 ESP Fit Center 4489 is at 1.365808 6.392904 1.996475 ESP Fit Center 4490 is at 0.949280 6.281296 1.996475 ESP Fit Center 4491 is at 2.490715 5.969280 1.767731 ESP Fit Center 4492 is at 2.282840 6.329329 1.767731 ESP Fit Center 4493 is at 1.964358 6.596567 1.767731 ESP Fit Center 4494 is at 1.573682 6.738761 1.767731 ESP Fit Center 4495 is at 1.157934 6.738761 1.767731 ESP Fit Center 4496 is at 0.767258 6.596567 1.767731 ESP Fit Center 4497 is at 0.448776 6.329329 1.767731 ESP Fit Center 4498 is at 2.806119 5.982761 1.463715 ESP Fit Center 4499 is at 2.628628 6.371412 1.463715 ESP Fit Center 4500 is at 2.348830 6.694315 1.463715 ESP Fit Center 4501 is at 1.989394 6.925311 1.463715 ESP Fit Center 4502 is at 1.579439 7.045684 1.463715 ESP Fit Center 4503 is at 1.152177 7.045684 1.463715 ESP Fit Center 4504 is at 0.742222 6.925311 1.463715 ESP Fit Center 4505 is at 0.382786 6.694315 1.463715 ESP Fit Center 4506 is at 0.102989 6.371412 1.463715 ESP Fit Center 4507 is at 3.045402 5.973830 1.099671 ESP Fit Center 4508 is at 2.897523 6.363753 1.099671 ESP Fit Center 4509 is at 2.660627 6.706957 1.099671 ESP Fit Center 4510 is at 2.348481 6.983494 1.099671 ESP Fit Center 4511 is at 1.979225 7.177295 1.099671 ESP Fit Center 4512 is at 1.574320 7.277095 1.099671 ESP Fit Center 4513 is at 1.157297 7.277095 1.099671 ESP Fit Center 4514 is at 0.752391 7.177295 1.099671 ESP Fit Center 4515 is at 0.383136 6.983494 1.099671 ESP Fit Center 4516 is at 0.070989 6.706957 1.099671 ESP Fit Center 4517 is at -0.165907 6.363753 1.099671 ESP Fit Center 4518 is at 3.190738 5.976376 0.693855 ESP Fit Center 4519 is at 3.052297 6.372018 0.693855 ESP Fit Center 4520 is at 2.829288 6.726934 0.693855 ESP Fit Center 4521 is at 2.532895 7.023328 0.693855 ESP Fit Center 4522 is at 2.177978 7.246336 0.693855 ESP Fit Center 4523 is at 1.782337 7.384777 0.693855 ESP Fit Center 4524 is at 1.365808 7.431709 0.693855 ESP Fit Center 4525 is at 0.949280 7.384777 0.693855 ESP Fit Center 4526 is at 0.553638 7.246336 0.693855 ESP Fit Center 4527 is at 0.198722 7.023328 0.693855 ESP Fit Center 4528 is at -0.097672 6.726934 0.693855 ESP Fit Center 4529 is at 3.108353 6.366034 0.266614 ESP Fit Center 4530 is at 2.894307 6.721782 0.266614 ESP Fit Center 4531 is at 2.608790 7.023198 0.266614 ESP Fit Center 4532 is at 2.265152 7.256190 0.266614 ESP Fit Center 4533 is at 1.879463 7.409863 0.266614 ESP Fit Center 4534 is at 1.469755 7.477031 0.266614 ESP Fit Center 4535 is at 1.055187 7.454554 0.266614 ESP Fit Center 4536 is at 0.655143 7.343483 0.266614 ESP Fit Center 4537 is at 0.288329 7.149010 0.266614 ESP Fit Center 4538 is at -0.028103 6.880230 0.266614 ESP Fit Center 4539 is at -0.279358 6.549711 0.266614 ESP Fit Center 4540 is at 3.052297 6.372018 -0.160626 ESP Fit Center 4541 is at 2.829288 6.726934 -0.160626 ESP Fit Center 4542 is at 2.532895 7.023328 -0.160626 ESP Fit Center 4543 is at 2.177978 7.246336 -0.160626 ESP Fit Center 4544 is at 1.782337 7.384777 -0.160626 ESP Fit Center 4545 is at 1.365808 7.431709 -0.160626 ESP Fit Center 4546 is at 0.949280 7.384777 -0.160626 ESP Fit Center 4547 is at 0.553638 7.246336 -0.160626 ESP Fit Center 4548 is at 0.198722 7.023328 -0.160626 ESP Fit Center 4549 is at -0.097672 6.726934 -0.160626 ESP Fit Center 4550 is at 3.045402 5.973830 -0.566442 ESP Fit Center 4551 is at 2.897523 6.363753 -0.566442 ESP Fit Center 4552 is at 2.660627 6.706957 -0.566442 ESP Fit Center 4553 is at 2.348481 6.983494 -0.566442 ESP Fit Center 4554 is at 1.979225 7.177295 -0.566442 ESP Fit Center 4555 is at 1.574320 7.277095 -0.566442 ESP Fit Center 4556 is at 1.157297 7.277095 -0.566442 ESP Fit Center 4557 is at 0.752391 7.177295 -0.566442 ESP Fit Center 4558 is at 0.383136 6.983494 -0.566442 ESP Fit Center 4559 is at 0.070989 6.706957 -0.566442 ESP Fit Center 4560 is at -0.165907 6.363753 -0.566442 ESP Fit Center 4561 is at 2.806119 5.982761 -0.930486 ESP Fit Center 4562 is at 2.628628 6.371412 -0.930486 ESP Fit Center 4563 is at 2.348830 6.694315 -0.930486 ESP Fit Center 4564 is at 1.989394 6.925311 -0.930486 ESP Fit Center 4565 is at 1.579439 7.045684 -0.930486 ESP Fit Center 4566 is at 1.152177 7.045684 -0.930486 ESP Fit Center 4567 is at 0.742222 6.925311 -0.930486 ESP Fit Center 4568 is at 0.382786 6.694315 -0.930486 ESP Fit Center 4569 is at 0.102989 6.371412 -0.930486 ESP Fit Center 4570 is at 2.282840 6.329329 -1.234502 ESP Fit Center 4571 is at 1.964358 6.596567 -1.234502 ESP Fit Center 4572 is at 1.573682 6.738761 -1.234502 ESP Fit Center 4573 is at 1.157934 6.738761 -1.234502 ESP Fit Center 4574 is at 0.767258 6.596567 -1.234502 ESP Fit Center 4575 is at 0.448776 6.329329 -1.234502 ESP Fit Center 4576 is at 1.782337 6.281296 -1.463246 ESP Fit Center 4577 is at 1.365808 6.392904 -1.463246 ESP Fit Center 4578 is at 0.949280 6.281296 -1.463246 ESP Fit Center 4579 is at 6.014500 -3.192599 1.912852 ESP Fit Center 4580 is at 6.304011 -2.768610 1.570161 ESP Fit Center 4581 is at 6.261465 -2.350219 1.570161 ESP Fit Center 4582 is at 6.261465 -3.187001 1.570161 ESP Fit Center 4583 is at 6.480813 -2.768610 1.191010 ESP Fit Center 4584 is at 6.440057 -2.341799 1.191010 ESP Fit Center 4585 is at 6.319264 -1.930414 1.191010 ESP Fit Center 4586 is at 6.440057 -3.195422 1.191010 ESP Fit Center 4587 is at 6.589089 -2.768610 0.786917 ESP Fit Center 4588 is at 6.551106 -2.346584 0.786917 ESP Fit Center 4589 is at 6.438378 -1.938122 0.786917 ESP Fit Center 4590 is at 6.551106 -3.190636 0.786917 ESP Fit Center 4591 is at 6.625550 -2.768610 0.370161 ESP Fit Center 4592 is at 1.862012 -3.185366 0.370161 ESP Fit Center 4593 is at 1.970288 -3.589459 0.370161 ESP Fit Center 4594 is at 6.589089 -3.185366 0.370161 ESP Fit Center 4595 is at 1.947187 -2.139822 -0.046594 ESP Fit Center 4596 is at 1.871527 -2.556744 -0.046594 ESP Fit Center 4597 is at 1.871527 -2.980476 -0.046594 ESP Fit Center 4598 is at 1.947187 -3.397399 -0.046594 ESP Fit Center 4599 is at 6.551106 -3.190636 -0.046594 ESP Fit Center 4600 is at 2.061642 -2.133230 -0.450687 ESP Fit Center 4601 is at 1.980500 -2.554234 -0.450687 ESP Fit Center 4602 is at 1.980500 -2.982987 -0.450687 ESP Fit Center 4603 is at 2.061642 -3.403991 -0.450687 ESP Fit Center 4604 is at 2.157753 -2.558336 -0.829839 ESP Fit Center 4605 is at 2.157753 -2.978885 -0.829839 ESP Fit Center 4606 is at 2.242409 -3.390825 -0.829839 ESP Fit Center 4607 is at 2.399475 -2.982048 -1.172529 ESP Fit Center 4608 is at 2.497919 -3.397417 -1.172529 ESP Fit Center 4609 is at 4.547068 -1.821135 3.715902 ESP Fit Center 4610 is at 4.246616 -1.520684 3.715902 ESP Fit Center 4611 is at 3.836192 -1.410711 3.715902 ESP Fit Center 4612 is at 3.425768 -1.520684 3.715902 ESP Fit Center 4613 is at 5.036192 -2.231560 3.539101 ESP Fit Center 4614 is at 4.963823 -1.821135 3.539101 ESP Fit Center 4615 is at 4.755446 -1.460214 3.539101 ESP Fit Center 4616 is at 4.436192 -1.192329 3.539101 ESP Fit Center 4617 is at 4.044570 -1.049790 3.539101 ESP Fit Center 4618 is at 3.627814 -1.049790 3.539101 ESP Fit Center 4619 is at 3.236192 -1.192329 3.539101 ESP Fit Center 4620 is at 2.916939 -1.460214 3.539101 ESP Fit Center 4621 is at 5.378882 -2.231560 3.299146 ESP Fit Center 4622 is at 5.321675 -1.815347 3.299146 ESP Fit Center 4623 is at 5.154297 -1.430003 3.299146 ESP Fit Center 4624 is at 4.889160 -1.104106 3.299146 ESP Fit Center 4625 is at 4.545930 -0.861828 3.299146 ESP Fit Center 4626 is at 4.150062 -0.721136 3.299146 ESP Fit Center 4627 is at 3.730915 -0.692466 3.299146 ESP Fit Center 4628 is at 3.319577 -0.777943 3.299146 ESP Fit Center 4629 is at 2.946553 -0.971228 3.299146 ESP Fit Center 4630 is at 2.639510 -1.257986 3.299146 ESP Fit Center 4631 is at 2.421219 -1.616950 3.299146 ESP Fit Center 4632 is at 5.321675 -2.647772 3.299146 ESP Fit Center 4633 is at 5.674699 -2.231560 3.003330 ESP Fit Center 4634 is at 5.625142 -1.807571 3.003330 ESP Fit Center 4635 is at 5.479142 -1.406439 3.003330 ESP Fit Center 4636 is at 5.244570 -1.049790 3.003330 ESP Fit Center 4637 is at 4.934072 -0.756851 3.003330 ESP Fit Center 4638 is at 4.564387 -0.543413 3.003330 ESP Fit Center 4639 is at 4.155446 -0.420984 3.003330 ESP Fit Center 4640 is at 3.729293 -0.396163 3.003330 ESP Fit Center 4641 is at 3.308903 -0.470290 3.003330 ESP Fit Center 4642 is at 2.916939 -0.639366 3.003330 ESP Fit Center 4643 is at 2.574532 -0.894278 3.003330 ESP Fit Center 4644 is at 2.300142 -1.221284 3.003330 ESP Fit Center 4645 is at 2.108561 -1.602753 3.003330 ESP Fit Center 4646 is at 2.010117 -2.018122 3.003330 ESP Fit Center 4647 is at 5.479142 -3.056680 3.003330 ESP Fit Center 4648 is at 5.625142 -2.655548 3.003330 ESP Fit Center 4649 is at 5.914653 -2.231560 2.660640 ESP Fit Center 4650 is at 5.872107 -1.813169 2.660640 ESP Fit Center 4651 is at 5.746210 -1.411906 2.660640 ESP Fit Center 4652 is at 5.542117 -1.044201 2.660640 ESP Fit Center 4653 is at 5.268183 -0.725106 2.660640 ESP Fit Center 4654 is at 4.935623 -0.467686 2.660640 ESP Fit Center 4655 is at 4.558053 -0.282478 2.660640 ESP Fit Center 4656 is at 4.150929 -0.177067 2.660640 ESP Fit Center 4657 is at 3.730920 -0.155766 2.660640 ESP Fit Center 4658 is at 3.315221 -0.219449 2.660640 ESP Fit Center 4659 is at 2.920850 -0.365508 2.660640 ESP Fit Center 4660 is at 2.563954 -0.587963 2.660640 ESP Fit Center 4661 is at 2.259143 -0.877707 2.660640 ESP Fit Center 4662 is at 2.018897 -1.222878 2.660640 ESP Fit Center 4663 is at 1.853051 -1.609345 2.660640 ESP Fit Center 4664 is at 1.768395 -2.021285 2.660640 ESP Fit Center 4665 is at 5.268183 -3.738013 2.660640 ESP Fit Center 4666 is at 5.542117 -3.418918 2.660640 ESP Fit Center 4667 is at 5.746210 -3.051213 2.660640 ESP Fit Center 4668 is at 5.872107 -2.649951 2.660640 ESP Fit Center 4669 is at 6.091454 -2.231560 2.281488 ESP Fit Center 4670 is at 6.050699 -1.804748 2.281488 ESP Fit Center 4671 is at 5.929905 -1.393363 2.281488 ESP Fit Center 4672 is at 5.733440 -1.012273 2.281488 ESP Fit Center 4673 is at 5.468402 -0.675250 2.281488 ESP Fit Center 4674 is at 5.144373 -0.394477 2.281488 ESP Fit Center 4675 is at 4.773062 -0.180101 2.281488 ESP Fit Center 4676 is at 4.367890 -0.039870 2.281488 ESP Fit Center 4677 is at 3.943502 0.021148 2.281488 ESP Fit Center 4678 is at 3.515235 0.000747 2.281488 ESP Fit Center 4679 is at 2.063436 -0.837449 2.281488 ESP Fit Center 4680 is at 1.831635 -1.198139 2.281488 ESP Fit Center 4681 is at 1.672284 -1.596179 2.281488 ESP Fit Center 4682 is at 1.591142 -2.017183 2.281488 ESP Fit Center 4683 is at 1.591142 -2.445936 2.281488 ESP Fit Center 4684 is at 1.672284 -2.866940 2.281488 ESP Fit Center 4685 is at 5.733440 -3.450846 2.281488 ESP Fit Center 4686 is at 5.929905 -3.069756 2.281488 ESP Fit Center 4687 is at 6.050699 -2.658371 2.281488 ESP Fit Center 4688 is at 6.199731 -2.231560 1.877395 ESP Fit Center 4689 is at 6.161748 -1.809534 1.877395 ESP Fit Center 4690 is at 6.049019 -1.401072 1.877395 ESP Fit Center 4691 is at 1.706717 -1.206059 1.877395 ESP Fit Center 4692 is at 1.557829 -1.602771 1.877395 ESP Fit Center 4693 is at 1.482168 -2.019694 1.877395 ESP Fit Center 4694 is at 1.482168 -2.443426 1.877395 ESP Fit Center 4695 is at 1.557829 -2.860348 1.877395 ESP Fit Center 4696 is at 1.706717 -3.257061 1.877395 ESP Fit Center 4697 is at 6.161748 -2.653586 1.877395 ESP Fit Center 4698 is at 6.199731 -1.814804 1.460640 ESP Fit Center 4699 is at 1.580930 -1.410711 1.460640 ESP Fit Center 4700 is at 1.472654 -1.814804 1.460640 ESP Fit Center 4701 is at 1.436192 -2.231560 1.460640 ESP Fit Center 4702 is at 1.472654 -2.648315 1.460640 ESP Fit Center 4703 is at 1.580930 -3.052408 1.460640 ESP Fit Center 4704 is at 1.757731 -3.431560 1.460640 ESP Fit Center 4705 is at 1.997686 -3.774250 1.460640 ESP Fit Center 4706 is at 1.482168 -2.019694 1.043884 ESP Fit Center 4707 is at 1.482168 -2.443426 1.043884 ESP Fit Center 4708 is at 1.557829 -2.860348 1.043884 ESP Fit Center 4709 is at 1.706717 -3.257061 1.043884 ESP Fit Center 4710 is at 1.924049 -3.620813 1.043884 ESP Fit Center 4711 is at 1.591142 -2.017183 0.639791 ESP Fit Center 4712 is at 1.591142 -2.445936 0.639791 ESP Fit Center 4713 is at 1.672284 -2.866940 0.639791 ESP Fit Center 4714 is at 1.831635 -3.264981 0.639791 ESP Fit Center 4715 is at 1.768395 -2.441834 0.260640 ESP Fit Center 4716 is at 5.549689 -4.216590 2.332485 ESP Fit Center 4717 is at 5.477320 -3.806166 2.332485 ESP Fit Center 4718 is at 5.892379 -4.216590 2.092531 ESP Fit Center 4719 is at 5.835172 -3.800377 2.092531 ESP Fit Center 4720 is at 5.835172 -4.632803 2.092531 ESP Fit Center 4721 is at 6.188196 -4.216590 1.796715 ESP Fit Center 4722 is at 6.138639 -3.792601 1.796715 ESP Fit Center 4723 is at 5.992639 -5.041711 1.796715 ESP Fit Center 4724 is at 6.138639 -4.640579 1.796715 ESP Fit Center 4725 is at 6.428150 -4.216590 1.454024 ESP Fit Center 4726 is at 6.385604 -3.798199 1.454024 ESP Fit Center 4727 is at 2.281892 -4.426865 1.454024 ESP Fit Center 4728 is at 6.055614 -5.403949 1.454024 ESP Fit Center 4729 is at 6.259707 -5.036244 1.454024 ESP Fit Center 4730 is at 6.385604 -4.634981 1.454024 ESP Fit Center 4731 is at 6.604951 -4.216590 1.074873 ESP Fit Center 4732 is at 6.564196 -3.789779 1.074873 ESP Fit Center 4733 is at 6.443402 -3.378394 1.074873 ESP Fit Center 4734 is at 2.104639 -4.002214 1.074873 ESP Fit Center 4735 is at 2.104639 -4.430967 1.074873 ESP Fit Center 4736 is at 2.185781 -4.851971 1.074873 ESP Fit Center 4737 is at 5.657870 -6.053673 1.074873 ESP Fit Center 4738 is at 5.981899 -5.772899 1.074873 ESP Fit Center 4739 is at 6.246936 -5.435877 1.074873 ESP Fit Center 4740 is at 6.443402 -5.054787 1.074873 ESP Fit Center 4741 is at 6.564196 -4.643401 1.074873 ESP Fit Center 4742 is at 6.713228 -4.216590 0.670780 ESP Fit Center 4743 is at 6.675245 -3.794564 0.670780 ESP Fit Center 4744 is at 6.562516 -3.386102 0.670780 ESP Fit Center 4745 is at 1.995665 -4.004724 0.670780 ESP Fit Center 4746 is at 1.995665 -4.428456 0.670780 ESP Fit Center 4747 is at 2.071326 -4.845379 0.670780 ESP Fit Center 4748 is at 2.220214 -5.242091 0.670780 ESP Fit Center 4749 is at 2.437546 -5.605843 0.670780 ESP Fit Center 4750 is at 5.469696 -6.297912 0.670780 ESP Fit Center 4751 is at 5.823331 -6.064479 0.670780 ESP Fit Center 4752 is at 6.129603 -5.771654 0.670780 ESP Fit Center 4753 is at 6.378666 -5.428848 0.670780 ESP Fit Center 4754 is at 6.562516 -5.047078 0.670780 ESP Fit Center 4755 is at 6.675245 -4.638616 0.670780 ESP Fit Center 4756 is at 6.749689 -4.216590 0.254024 ESP Fit Center 4757 is at 6.713228 -3.799835 0.254024 ESP Fit Center 4758 is at 6.604951 -3.395742 0.254024 ESP Fit Center 4759 is at 1.986150 -3.799835 0.254024 ESP Fit Center 4760 is at 1.949689 -4.216590 0.254024 ESP Fit Center 4761 is at 1.986150 -4.633346 0.254024 ESP Fit Center 4762 is at 2.094427 -5.037439 0.254024 ESP Fit Center 4763 is at 2.271228 -5.416590 0.254024 ESP Fit Center 4764 is at 2.511182 -5.759281 0.254024 ESP Fit Center 4765 is at 2.806999 -6.055097 0.254024 ESP Fit Center 4766 is at 3.149689 -6.295051 0.254024 ESP Fit Center 4767 is at 3.528841 -6.471853 0.254024 ESP Fit Center 4768 is at 3.932933 -6.580129 0.254024 ESP Fit Center 4769 is at 4.349689 -6.616590 0.254024 ESP Fit Center 4770 is at 4.766445 -6.580129 0.254024 ESP Fit Center 4771 is at 5.170537 -6.471853 0.254024 ESP Fit Center 4772 is at 5.549689 -6.295051 0.254024 ESP Fit Center 4773 is at 5.892379 -6.055097 0.254024 ESP Fit Center 4774 is at 6.188196 -5.759281 0.254024 ESP Fit Center 4775 is at 6.428150 -5.416590 0.254024 ESP Fit Center 4776 is at 6.604951 -5.037439 0.254024 ESP Fit Center 4777 is at 6.713228 -4.633346 0.254024 ESP Fit Center 4778 is at 6.713228 -4.216590 -0.162731 ESP Fit Center 4779 is at 6.675245 -3.794564 -0.162731 ESP Fit Center 4780 is at 6.562516 -3.386102 -0.162731 ESP Fit Center 4781 is at 1.995665 -4.004724 -0.162731 ESP Fit Center 4782 is at 1.995665 -4.428456 -0.162731 ESP Fit Center 4783 is at 2.071326 -4.845379 -0.162731 ESP Fit Center 4784 is at 2.220214 -5.242091 -0.162731 ESP Fit Center 4785 is at 2.437546 -5.605843 -0.162731 ESP Fit Center 4786 is at 2.716336 -5.924944 -0.162731 ESP Fit Center 4787 is at 3.047623 -6.189136 -0.162731 ESP Fit Center 4788 is at 3.420759 -6.389930 -0.162731 ESP Fit Center 4789 is at 3.823752 -6.520870 -0.162731 ESP Fit Center 4790 is at 4.243649 -6.577749 -0.162731 ESP Fit Center 4791 is at 4.666955 -6.558738 -0.162731 ESP Fit Center 4792 is at 5.080063 -6.464449 -0.162731 ESP Fit Center 4793 is at 6.378666 -5.428848 -0.162731 ESP Fit Center 4794 is at 6.562516 -5.047078 -0.162731 ESP Fit Center 4795 is at 6.675245 -4.638616 -0.162731 ESP Fit Center 4796 is at 6.604951 -4.216590 -0.566824 ESP Fit Center 4797 is at 6.564196 -3.789779 -0.566824 ESP Fit Center 4798 is at 6.443402 -3.378394 -0.566824 ESP Fit Center 4799 is at 2.104639 -4.002214 -0.566824 ESP Fit Center 4800 is at 2.104639 -4.430967 -0.566824 ESP Fit Center 4801 is at 2.185781 -4.851971 -0.566824 ESP Fit Center 4802 is at 2.345132 -5.250011 -0.566824 ESP Fit Center 4803 is at 2.576933 -5.610701 -0.566824 ESP Fit Center 4804 is at 2.872806 -5.921004 -0.566824 ESP Fit Center 4805 is at 3.222058 -6.169705 -0.566824 ESP Fit Center 4806 is at 3.612065 -6.347815 -0.566824 ESP Fit Center 4807 is at 4.028732 -6.448897 -0.566824 ESP Fit Center 4808 is at 6.385604 -3.798199 -0.945976 ESP Fit Center 4809 is at 2.366548 -3.594376 -0.945976 ESP Fit Center 4810 is at 2.281892 -4.006316 -0.945976 ESP Fit Center 4811 is at 2.281892 -4.426865 -0.945976 ESP Fit Center 4812 is at 2.366548 -4.838805 -0.945976 ESP Fit Center 4813 is at 2.532394 -5.225271 -0.945976 ESP Fit Center 4814 is at 2.772640 -5.570443 -0.945976 ESP Fit Center 4815 is at 3.077451 -5.860187 -0.945976 ESP Fit Center 4816 is at 3.434347 -6.082642 -0.945976 ESP Fit Center 4817 is at 2.622058 -3.587784 -1.288666 ESP Fit Center 4818 is at 2.523614 -4.003153 -1.288666 ESP Fit Center 4819 is at 2.523614 -4.430028 -1.288666 ESP Fit Center 4820 is at 2.622058 -4.845397 -1.288666 ESP Fit Center 4821 is at 2.813639 -5.226866 -1.288666 ESP Fit Center 4822 is at 3.088029 -5.553872 -1.288666 ESP Fit Center 4823 is at 2.934716 -3.601981 -1.584482 ESP Fit Center 4824 is at 2.821368 -4.006527 -1.584482 ESP Fit Center 4825 is at 2.821368 -4.426653 -1.584482 ESP Fit Center 4826 is at 2.934716 -4.831200 -1.584482 ESP Fit Center 4827 is at 3.222058 -3.806166 -1.824437 ESP Fit Center 4828 is at 3.149689 -4.216590 -1.824437 ESP Fit Center 4829 is at 3.599241 -2.795705 4.177242 ESP Fit Center 4830 is at 4.026482 -2.795705 4.129103 ESP Fit Center 4831 is at 3.812862 -2.425705 4.129103 ESP Fit Center 4832 is at 3.385621 -2.425705 4.129103 ESP Fit Center 4833 is at 3.172001 -2.795705 4.129103 ESP Fit Center 4834 is at 3.385621 -3.165706 4.129103 ESP Fit Center 4835 is at 3.812862 -3.165706 4.129103 ESP Fit Center 4836 is at 4.432298 -2.795705 3.987102 ESP Fit Center 4837 is at 4.320690 -2.379177 3.987102 ESP Fit Center 4838 is at 4.015770 -2.074257 3.987102 ESP Fit Center 4839 is at 3.599241 -1.962649 3.987102 ESP Fit Center 4840 is at 3.182713 -2.074257 3.987102 ESP Fit Center 4841 is at 2.877793 -2.379177 3.987102 ESP Fit Center 4842 is at 2.766185 -2.795705 3.987102 ESP Fit Center 4843 is at 2.877793 -3.212234 3.987102 ESP Fit Center 4844 is at 3.182713 -3.517154 3.987102 ESP Fit Center 4845 is at 3.599241 -3.628762 3.987102 ESP Fit Center 4846 is at 4.015770 -3.517154 3.987102 ESP Fit Center 4847 is at 4.320690 -3.212234 3.987102 ESP Fit Center 4848 is at 4.796342 -2.795705 3.758358 ESP Fit Center 4849 is at 4.724148 -2.386273 3.758358 ESP Fit Center 4850 is at 4.516274 -2.026224 3.758358 ESP Fit Center 4851 is at 3.391367 -1.616792 3.758358 ESP Fit Center 4852 is at 3.000691 -1.758986 3.758358 ESP Fit Center 4853 is at 2.682209 -2.026224 3.758358 ESP Fit Center 4854 is at 2.474335 -2.386273 3.758358 ESP Fit Center 4855 is at 2.402141 -2.795705 3.758358 ESP Fit Center 4856 is at 2.474335 -3.205138 3.758358 ESP Fit Center 4857 is at 2.682209 -3.565187 3.758358 ESP Fit Center 4858 is at 3.000691 -3.832425 3.758358 ESP Fit Center 4859 is at 3.391367 -3.974619 3.758358 ESP Fit Center 4860 is at 3.807116 -3.974619 3.758358 ESP Fit Center 4861 is at 4.197792 -3.832425 3.758358 ESP Fit Center 4862 is at 4.516274 -3.565187 3.758358 ESP Fit Center 4863 is at 4.724148 -3.205138 3.758358 ESP Fit Center 4864 is at 5.100358 -2.795705 3.454342 ESP Fit Center 4865 is at 2.616219 -1.661237 3.454342 ESP Fit Center 4866 is at 2.336422 -1.984141 3.454342 ESP Fit Center 4867 is at 2.158931 -2.372792 3.454342 ESP Fit Center 4868 is at 2.098125 -2.795705 3.454342 ESP Fit Center 4869 is at 2.158931 -3.218619 3.454342 ESP Fit Center 4870 is at 2.336422 -3.607270 3.454342 ESP Fit Center 4871 is at 2.616219 -3.930174 3.454342 ESP Fit Center 4872 is at 2.975655 -4.161169 3.454342 ESP Fit Center 4873 is at 3.385610 -4.281543 3.454342 ESP Fit Center 4874 is at 3.812873 -4.281543 3.454342 ESP Fit Center 4875 is at 4.222828 -4.161169 3.454342 ESP Fit Center 4876 is at 4.582264 -3.930174 3.454342 ESP Fit Center 4877 is at 4.862061 -3.607270 3.454342 ESP Fit Center 4878 is at 5.039552 -3.218619 3.454342 ESP Fit Center 4879 is at 2.067526 -1.991799 3.090299 ESP Fit Center 4880 is at 1.919648 -2.381723 3.090299 ESP Fit Center 4881 is at 1.869381 -2.795705 3.090299 ESP Fit Center 4882 is at 1.919648 -3.209688 3.090299 ESP Fit Center 4883 is at 2.067526 -3.599612 3.090299 ESP Fit Center 4884 is at 2.304423 -3.942815 3.090299 ESP Fit Center 4885 is at 2.616569 -4.219352 3.090299 ESP Fit Center 4886 is at 2.985825 -4.413153 3.090299 ESP Fit Center 4887 is at 3.390730 -4.512953 3.090299 ESP Fit Center 4888 is at 3.807753 -4.512953 3.090299 ESP Fit Center 4889 is at 4.212658 -4.413153 3.090299 ESP Fit Center 4890 is at 4.581914 -4.219352 3.090299 ESP Fit Center 4891 is at 4.894060 -3.942815 3.090299 ESP Fit Center 4892 is at 5.130957 -3.599612 3.090299 ESP Fit Center 4893 is at 1.774311 -2.379177 2.684482 ESP Fit Center 4894 is at 1.727380 -2.795705 2.684482 ESP Fit Center 4895 is at 1.774311 -3.212234 2.684482 ESP Fit Center 4896 is at 1.912752 -3.607876 2.684482 ESP Fit Center 4897 is at 2.135761 -3.962792 2.684482 ESP Fit Center 4898 is at 2.432155 -4.259186 2.684482 ESP Fit Center 4899 is at 2.787071 -4.482194 2.684482 ESP Fit Center 4900 is at 5.062722 -3.962792 2.684482 ESP Fit Center 4901 is at 1.690497 -3.003294 2.257242 ESP Fit Center 4902 is at 1.779747 -3.408764 2.257242 ESP Fit Center 4903 is at 1.954076 -3.785569 2.257242 ESP Fit Center 4904 is at 2.205330 -4.116088 2.257242 ESP Fit Center 4905 is at 2.521762 -4.384868 2.257242 ESP Fit Center 4906 is at 2.135761 -3.962792 1.830002 ESP Fit Center 4907 is at 2.432155 -4.259186 1.830002 ESP Fit Center 4908 is at 5.489236 -6.318692 -0.177718 ESP Fit Center 4909 is at 5.844153 -6.095683 -0.177718 ESP Fit Center 4910 is at 6.140546 -5.799289 -0.177718 ESP Fit Center 4911 is at 6.597066 -4.632202 -0.604959 ESP Fit Center 4912 is at 4.366444 -6.526909 -0.604959 ESP Fit Center 4913 is at 4.781013 -6.549387 -0.604959 ESP Fit Center 4914 is at 5.190720 -6.482218 -0.604959 ESP Fit Center 4915 is at 5.576410 -6.328546 -0.604959 ESP Fit Center 4916 is at 5.920048 -6.095554 -0.604959 ESP Fit Center 4917 is at 6.205565 -5.794137 -0.604959 ESP Fit Center 4918 is at 6.419611 -5.438390 -0.604959 ESP Fit Center 4919 is at 6.552177 -5.044946 -0.604959 ESP Fit Center 4920 is at 6.548928 -4.632202 -1.032199 ESP Fit Center 4921 is at 6.501996 -4.215674 -1.032199 ESP Fit Center 4922 is at 6.363555 -3.820032 -1.032199 ESP Fit Center 4923 is at 3.509979 -6.095683 -1.032199 ESP Fit Center 4924 is at 3.864896 -6.318692 -1.032199 ESP Fit Center 4925 is at 4.260538 -6.457133 -1.032199 ESP Fit Center 4926 is at 4.677066 -6.504064 -1.032199 ESP Fit Center 4927 is at 5.093594 -6.457133 -1.032199 ESP Fit Center 4928 is at 5.489236 -6.318692 -1.032199 ESP Fit Center 4929 is at 5.844153 -6.095683 -1.032199 ESP Fit Center 4930 is at 6.140546 -5.799289 -1.032199 ESP Fit Center 4931 is at 6.363555 -5.444373 -1.032199 ESP Fit Center 4932 is at 6.501996 -5.048731 -1.032199 ESP Fit Center 4933 is at 6.406926 -4.632202 -1.438015 ESP Fit Center 4934 is at 6.356660 -4.218220 -1.438015 ESP Fit Center 4935 is at 6.208781 -3.828296 -1.438015 ESP Fit Center 4936 is at 3.145351 -5.436109 -1.438015 ESP Fit Center 4937 is at 3.382247 -5.779312 -1.438015 ESP Fit Center 4938 is at 3.694393 -6.055850 -1.438015 ESP Fit Center 4939 is at 4.063649 -6.249650 -1.438015 ESP Fit Center 4940 is at 4.468554 -6.349450 -1.438015 ESP Fit Center 4941 is at 4.885578 -6.349450 -1.438015 ESP Fit Center 4942 is at 5.290483 -6.249650 -1.438015 ESP Fit Center 4943 is at 5.659739 -6.055850 -1.438015 ESP Fit Center 4944 is at 5.971885 -5.779312 -1.438015 ESP Fit Center 4945 is at 6.208781 -5.436109 -1.438015 ESP Fit Center 4946 is at 6.356660 -5.046185 -1.438015 ESP Fit Center 4947 is at 6.178182 -4.632202 -1.802059 ESP Fit Center 4948 is at 6.117377 -4.209289 -1.802059 ESP Fit Center 4949 is at 5.939885 -3.820638 -1.802059 ESP Fit Center 4950 is at 3.175949 -4.632202 -1.802059 ESP Fit Center 4951 is at 3.236755 -5.055116 -1.802059 ESP Fit Center 4952 is at 3.414246 -5.443767 -1.802059 ESP Fit Center 4953 is at 3.694044 -5.766671 -1.802059 ESP Fit Center 4954 is at 4.053480 -5.997666 -1.802059 ESP Fit Center 4955 is at 4.463435 -6.118040 -1.802059 ESP Fit Center 4956 is at 4.890697 -6.118040 -1.802059 ESP Fit Center 4957 is at 5.300652 -5.997666 -1.802059 ESP Fit Center 4958 is at 5.660088 -5.766671 -1.802059 ESP Fit Center 4959 is at 5.939885 -5.443767 -1.802059 ESP Fit Center 4960 is at 6.117377 -5.055116 -1.802059 ESP Fit Center 4961 is at 5.874166 -4.632202 -2.106075 ESP Fit Center 4962 is at 5.801972 -4.222770 -2.106075 ESP Fit Center 4963 is at 3.552159 -4.222770 -2.106075 ESP Fit Center 4964 is at 3.479965 -4.632202 -2.106075 ESP Fit Center 4965 is at 3.552159 -5.041635 -2.106075 ESP Fit Center 4966 is at 3.760034 -5.401684 -2.106075 ESP Fit Center 4967 is at 4.078516 -5.668922 -2.106075 ESP Fit Center 4968 is at 4.469192 -5.811116 -2.106075 ESP Fit Center 4969 is at 4.884940 -5.811116 -2.106075 ESP Fit Center 4970 is at 5.275616 -5.668922 -2.106075 ESP Fit Center 4971 is at 5.594098 -5.401684 -2.106075 ESP Fit Center 4972 is at 5.801972 -5.041635 -2.106075 ESP Fit Center 4973 is at 5.510123 -4.632202 -2.334819 ESP Fit Center 4974 is at 5.398514 -4.215674 -2.334819 ESP Fit Center 4975 is at 3.955618 -4.215674 -2.334819 ESP Fit Center 4976 is at 3.844009 -4.632202 -2.334819 ESP Fit Center 4977 is at 3.955618 -5.048731 -2.334819 ESP Fit Center 4978 is at 4.260538 -5.353651 -2.334819 ESP Fit Center 4979 is at 4.677066 -5.465259 -2.334819 ESP Fit Center 4980 is at 5.093594 -5.353651 -2.334819 ESP Fit Center 4981 is at 5.398514 -5.048731 -2.334819 ESP Fit Center 4982 is at 5.104306 -4.632202 -2.476820 ESP Fit Center 4983 is at 4.890686 -4.262202 -2.476820 ESP Fit Center 4984 is at 4.463446 -4.262202 -2.476820 ESP Fit Center 4985 is at 4.249826 -4.632202 -2.476820 ESP Fit Center 4986 is at 4.463446 -5.002203 -2.476820 ESP Fit Center 4987 is at 4.890686 -5.002203 -2.476820 ESP Fit Center 4988 is at 4.677066 -4.632202 -2.524959 ESP Fit Center 4989 is at 4.157865 -4.828683 2.972249 ESP Fit Center 4990 is at 4.585106 -4.828683 2.924111 ESP Fit Center 4991 is at 4.371485 -4.458682 2.924111 ESP Fit Center 4992 is at 3.730625 -4.828683 2.924111 ESP Fit Center 4993 is at 3.944245 -5.198684 2.924111 ESP Fit Center 4994 is at 4.371485 -5.198684 2.924111 ESP Fit Center 4995 is at 4.990922 -4.828683 2.782110 ESP Fit Center 4996 is at 4.879314 -4.412155 2.782110 ESP Fit Center 4997 is at 3.324809 -4.828683 2.782110 ESP Fit Center 4998 is at 3.436417 -5.245212 2.782110 ESP Fit Center 4999 is at 3.741337 -5.550132 2.782110 ESP Fit Center 5000 is at 4.157865 -5.661740 2.782110 ESP Fit Center 5001 is at 4.574394 -5.550132 2.782110 ESP Fit Center 5002 is at 4.879314 -5.245212 2.782110 ESP Fit Center 5003 is at 5.354966 -4.828683 2.553366 ESP Fit Center 5004 is at 5.282772 -4.419251 2.553366 ESP Fit Center 5005 is at 5.074897 -4.059202 2.553366 ESP Fit Center 5006 is at 2.960765 -4.828683 2.553366 ESP Fit Center 5007 is at 3.032959 -5.238116 2.553366 ESP Fit Center 5008 is at 3.240833 -5.598164 2.553366 ESP Fit Center 5009 is at 3.559315 -5.865403 2.553366 ESP Fit Center 5010 is at 3.949991 -6.007597 2.553366 ESP Fit Center 5011 is at 4.365740 -6.007597 2.553366 ESP Fit Center 5012 is at 4.756416 -5.865403 2.553366 ESP Fit Center 5013 is at 5.074897 -5.598164 2.553366 ESP Fit Center 5014 is at 5.282772 -5.238116 2.553366 ESP Fit Center 5015 is at 5.658982 -4.828683 2.249350 ESP Fit Center 5016 is at 2.656749 -4.828683 2.249350 ESP Fit Center 5017 is at 2.717555 -5.251597 2.249350 ESP Fit Center 5018 is at 2.895046 -5.640248 2.249350 ESP Fit Center 5019 is at 3.174843 -5.963151 2.249350 ESP Fit Center 5020 is at 3.534279 -6.194147 2.249350 ESP Fit Center 5021 is at 3.944234 -6.314520 2.249350 ESP Fit Center 5022 is at 4.371496 -6.314520 2.249350 ESP Fit Center 5023 is at 4.781452 -6.194147 2.249350 ESP Fit Center 5024 is at 5.140888 -5.963151 2.249350 ESP Fit Center 5025 is at 5.420685 -5.640248 2.249350 ESP Fit Center 5026 is at 5.598176 -5.251597 2.249350 ESP Fit Center 5027 is at 2.478272 -4.414701 1.885306 ESP Fit Center 5028 is at 2.428005 -4.828683 1.885306 ESP Fit Center 5029 is at 2.478272 -5.242666 1.885306 ESP Fit Center 5030 is at 2.626150 -5.632589 1.885306 ESP Fit Center 5031 is at 2.863046 -5.975793 1.885306 ESP Fit Center 5032 is at 3.175193 -6.252330 1.885306 ESP Fit Center 5033 is at 3.544448 -6.446131 1.885306 ESP Fit Center 5034 is at 3.949354 -6.545931 1.885306 ESP Fit Center 5035 is at 4.366377 -6.545931 1.885306 ESP Fit Center 5036 is at 4.771282 -6.446131 1.885306 ESP Fit Center 5037 is at 5.140538 -6.252330 1.885306 ESP Fit Center 5038 is at 5.452684 -5.975793 1.885306 ESP Fit Center 5039 is at 5.689580 -5.632589 1.885306 ESP Fit Center 5040 is at 5.837459 -5.242666 1.885306 ESP Fit Center 5041 is at 2.286004 -4.828683 1.479489 ESP Fit Center 5042 is at 2.332935 -5.245212 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is at 4.671520 -6.678699 1.052249 ESP Fit Center 5062 is at 5.057210 -6.525026 1.052249 ESP Fit Center 5063 is at 5.400847 -6.292034 1.052249 ESP Fit Center 5064 is at 2.694385 -5.995770 0.625009 ESP Fit Center 5065 is at 2.990779 -6.292163 0.625009 ESP Fit Center 5066 is at 3.345695 -6.515172 0.625009 ESP Fit Center 5067 is at 3.741337 -6.653613 0.625009 ESP Fit Center 5068 is at 4.157865 -6.700545 0.625009 ESP Fit Center 5069 is at 4.574394 -6.653613 0.625009 ESP Fit Center 5070 is at 4.970036 -6.515172 0.625009 ESP Fit Center 5071 is at -4.374714 -0.165776 2.647291 ESP Fit Center 5072 is at -6.230994 -0.437023 2.913608 ESP Fit Center 5073 is at -6.854153 -0.071237 2.814702 ESP Fit Center 5074 is at -6.742372 -0.488410 2.814702 ESP Fit Center 5075 is at -6.436980 -0.793802 2.814702 ESP Fit Center 5076 is at -7.245582 -0.071237 2.652567 ESP Fit Center 5077 is at -7.171659 -0.490476 2.652567 ESP Fit Center 5078 is at -6.958805 -0.859149 2.652567 ESP Fit Center 5079 is at -6.632695 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Fit Center 5098 is at -6.329453 2.610949 0.246849 ESP Fit Center 5099 is at -6.735258 2.532248 0.246849 ESP Fit Center 5100 is at -7.124293 2.392523 0.246849 ESP Fit Center 5101 is at -7.487440 2.195050 0.246849 ESP Fit Center 5102 is at -7.816187 1.944457 0.246849 ESP Fit Center 5103 is at -8.102828 1.646618 0.246849 ESP Fit Center 5104 is at -8.340645 1.308514 0.246849 ESP Fit Center 5105 is at -6.019807 2.595522 -0.175524 ESP Fit Center 5106 is at -6.436980 2.562689 -0.175524 ESP Fit Center 5107 is at -6.843881 2.465001 -0.175524 ESP Fit Center 5108 is at -7.230491 2.304862 -0.175524 ESP Fit Center 5109 is at -7.587289 2.086216 -0.175524 ESP Fit Center 5110 is at -7.905491 1.814446 -0.175524 ESP Fit Center 5111 is at -8.177260 1.496244 -0.175524 ESP Fit Center 5112 is at -8.395907 1.139446 -0.175524 ESP Fit Center 5113 is at -7.424290 2.078483 -0.587497 ESP Fit Center 5114 is at -7.758967 1.817994 -0.587497 ESP Fit Center 5115 is at -8.046204 1.505971 -0.587497 ESP Fit Center 5116 is at -8.278166 1.150926 -0.587497 ESP Fit Center 5117 is at -8.103220 1.131622 -0.978925 ESP Fit Center 5118 is at -8.280443 0.751567 -0.978925 ESP Fit Center 5119 is at -8.115672 0.544164 -1.340171 ESP Fit Center 5120 is at -8.194262 0.136398 -1.340171 ESP Fit Center 5121 is at -7.928996 -0.071237 -1.662339 ESP Fit Center 5122 is at -7.881128 -0.496071 -1.662339 ESP Fit Center 5123 is at -7.739927 -0.899603 -1.662339 ESP Fit Center 5124 is at -7.552751 -0.481988 -1.937497 ESP Fit Center 5125 is at -7.394207 -0.864747 -1.937497 ESP Fit Center 5126 is at -5.450154 -4.020778 0.887602 ESP Fit Center 5127 is at -5.020405 -3.995748 0.887602 ESP Fit Center 5128 is at -5.449205 -4.276842 0.559162 ESP Fit Center 5129 is at -5.022891 -4.255222 0.559162 ESP Fit Center 5130 is at -5.555285 -4.467795 0.193125 ESP Fit Center 5131 is at -5.129420 -4.467795 0.193125 ESP Fit Center 5132 is at -5.342353 -4.612779 -0.200524 ESP Fit Center 5133 is at -4.918149 -4.575666 -0.200524 ESP Fit Center 5134 is 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5152 is at -5.449205 -4.276842 -2.197457 ESP Fit Center 5153 is at -5.022891 -4.255222 -2.197457 ESP Fit Center 5154 is at -4.609657 -4.148228 -2.197457 ESP Fit Center 5155 is at -4.226419 -3.960241 -2.197457 ESP Fit Center 5156 is at -4.608011 -0.467495 -2.525897 ESP Fit Center 5157 is at -5.020405 -0.344033 -2.525897 ESP Fit Center 5158 is at -6.614661 -0.821322 -2.525897 ESP Fit Center 5159 is at -6.891367 -1.151087 -2.525897 ESP Fit Center 5160 is at -7.084565 -1.535777 -2.525897 ESP Fit Center 5161 is at -6.269365 -3.775522 -2.525897 ESP Fit Center 5162 is at -5.874093 -3.946026 -2.525897 ESP Fit Center 5163 is at -5.450154 -4.020778 -2.525897 ESP Fit Center 5164 is at -5.020405 -3.995748 -2.525897 ESP Fit Center 5165 is at -4.608011 -3.872285 -2.525897 ESP Fit Center 5166 is at -4.235206 -3.657046 -2.525897 ESP Fit Center 5167 is at -3.922088 -3.361634 -2.525897 ESP Fit Center 5168 is at -3.685536 -3.001975 -2.525897 ESP Fit Center 5169 is at -3.538304 -2.597458 -2.525897 ESP Fit Center 5170 is at -3.794536 -2.169890 -2.807781 ESP Fit Center 5171 is at -3.851934 -1.752295 -2.807781 ESP Fit Center 5172 is at -4.019868 -1.365670 -2.807781 ESP Fit Center 5173 is at -4.285886 -1.038691 -2.807781 ESP Fit Center 5174 is at -4.630256 -0.795607 -2.807781 ESP Fit Center 5175 is at -5.027440 -0.654448 -2.807781 ESP Fit Center 5176 is at -5.447979 -0.625683 -2.807781 ESP Fit Center 5177 is at -5.860685 -0.711444 -2.807781 ESP Fit Center 5178 is at -6.234948 -0.905371 -2.807781 ESP Fit Center 5179 is at -6.543011 -1.193082 -2.807781 ESP Fit Center 5180 is at -6.762027 -1.553239 -2.807781 ESP Fit Center 5181 is at -6.875752 -1.959129 -2.807781 ESP Fit Center 5182 is at -6.875752 -2.380651 -2.807781 ESP Fit Center 5183 is at -6.762027 -2.786542 -2.807781 ESP Fit Center 5184 is at -6.543011 -3.146698 -2.807781 ESP Fit Center 5185 is at -6.234948 -3.434409 -2.807781 ESP Fit Center 5186 is at -5.860685 -3.628337 -2.807781 ESP Fit Center 5187 is at -5.447979 -3.714098 -2.807781 ESP Fit Center 5188 is at -5.027440 -3.685332 -2.807781 ESP Fit Center 5189 is at -4.630256 -3.544173 -2.807781 ESP Fit Center 5190 is at -4.285886 -3.301090 -2.807781 ESP Fit Center 5191 is at -4.019868 -2.974111 -2.807781 ESP Fit Center 5192 is at -3.851934 -2.587486 -2.807781 ESP Fit Center 5193 is at -4.142965 -2.169890 -3.035421 ESP Fit Center 5194 is at -4.215297 -1.759676 -3.035421 ESP Fit Center 5195 is at -4.423568 -1.398939 -3.035421 ESP Fit Center 5196 is at -4.742659 -1.131190 -3.035421 ESP Fit Center 5197 is at -5.134081 -0.988724 -3.035421 ESP Fit Center 5198 is at -5.550624 -0.988724 -3.035421 ESP Fit Center 5199 is at -5.942046 -1.131190 -3.035421 ESP Fit Center 5200 is at -6.261137 -1.398939 -3.035421 ESP Fit Center 5201 is at -6.469408 -1.759676 -3.035421 ESP Fit Center 5202 is at -6.541740 -2.169890 -3.035421 ESP Fit Center 5203 is at -6.469408 -2.580105 -3.035421 ESP Fit Center 5204 is at -6.261137 -2.940842 -3.035421 ESP Fit Center 5205 is at -5.942046 -3.208590 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-2.169890 -3.304778 ESP Fit Center 5224 is at -5.134963 -1.810682 -3.304778 ESP Fit Center 5225 is at -5.549742 -1.810682 -3.304778 ESP Fit Center 5226 is at -5.757131 -2.169890 -3.304778 ESP Fit Center 5227 is at -5.549742 -2.529099 -3.304778 ESP Fit Center 5228 is at -5.134963 -2.529099 -3.304778 ESP Fit Center 5229 is at -5.342353 -2.169890 -3.339147 ESP Fit Center 5230 is at -1.256591 -1.324299 2.554262 ESP Fit Center 5231 is at -0.834218 -1.324299 2.521021 ESP Fit Center 5232 is at -1.045405 -0.958513 2.521021 ESP Fit Center 5233 is at -1.467778 -0.958513 2.521021 ESP Fit Center 5234 is at -1.678964 -1.324299 2.521021 ESP Fit Center 5235 is at -1.467778 -1.690085 2.521021 ESP Fit Center 5236 is at -1.045405 -1.690085 2.521021 ESP Fit Center 5237 is at -0.422246 -1.324299 2.422115 ESP Fit Center 5238 is at -1.256591 -2.158645 2.422115 ESP Fit Center 5239 is at -0.839418 -2.046864 2.422115 ESP Fit Center 5240 is at -0.534027 -1.741472 2.422115 ESP Fit Center 5241 is at -0.030817 -1.324299 2.259980 ESP Fit Center 5242 is at -1.043738 -2.531451 2.259980 ESP Fit Center 5243 is at -0.643704 -2.385851 2.259980 ESP Fit Center 5244 is at -0.317594 -2.112212 2.259980 ESP Fit Center 5245 is at -0.104740 -1.743539 2.259980 ESP Fit Center 5246 is at 0.330429 -1.324299 2.038608 ESP Fit Center 5247 is at -1.256591 -2.911319 2.038608 ESP Fit Center 5248 is at -0.845840 -2.857243 2.038608 ESP Fit Center 5249 is at -0.463081 -2.698699 2.038608 ESP Fit Center 5250 is at -0.134399 -2.446492 2.038608 ESP Fit Center 5251 is at 0.117808 -2.117809 2.038608 ESP Fit Center 5252 is at 0.276352 -1.735050 2.038608 ESP Fit Center 5253 is at -0.831757 -3.185620 1.763451 ESP Fit Center 5254 is at -0.428226 -3.044418 1.763451 ESP Fit Center 5255 is at -0.066232 -2.816963 1.763451 ESP Fit Center 5256 is at 0.236072 -2.514659 1.763451 ESP Fit Center 5257 is at 0.463528 -2.152665 1.763451 ESP Fit Center 5258 is at 0.604730 -1.749134 1.763451 ESP Fit Center 5259 is at -0.741612 -3.447072 1.441283 ESP Fit Center 5260 is at -0.349181 -3.311250 1.441283 ESP Fit Center 5261 is at 0.010454 -3.103615 1.441283 ESP Fit Center 5262 is at 0.324294 -2.831670 1.441283 ESP Fit Center 5263 is at 0.580997 -2.505246 1.441283 ESP Fit Center 5264 is at 0.771285 -2.136139 1.441283 ESP Fit Center 5265 is at -0.433788 -3.584934 1.080037 ESP Fit Center 5266 is at -0.053733 -3.407712 1.080037 ESP Fit Center 5267 is at 0.289774 -3.167186 1.080037 ESP Fit Center 5268 is at 0.586295 -2.870665 1.080037 ESP Fit Center 5269 is at 0.826821 -2.527158 1.080037 ESP Fit Center 5270 is at 1.004044 -2.147103 1.080037 ESP Fit Center 5271 is at -0.626221 -3.813576 0.688608 ESP Fit Center 5272 is at -0.225097 -3.675870 0.688608 ESP Fit Center 5273 is at 0.147891 -3.474019 0.688608 ESP Fit Center 5274 is at 0.482568 -3.213530 0.688608 ESP Fit Center 5275 is at 0.769805 -2.901507 0.688608 ESP Fit Center 5276 is at 1.001768 -2.546462 0.688608 ESP Fit Center 5277 is at -0.432518 -3.860537 0.276635 ESP Fit Center 5278 is at -0.045908 -3.700398 0.276635 ESP Fit Center 5279 is at 0.310890 -3.481752 0.276635 ESP Fit Center 5280 is at 0.629092 -3.209982 0.276635 ESP Fit Center 5281 is at 0.900862 -2.891781 0.276635 ESP Fit Center 5282 is at 1.119508 -2.534982 0.276635 ESP Fit Center 5283 is at -0.343946 -3.865377 -0.145738 ESP Fit Center 5284 is at 0.033252 -3.696282 -0.145738 ESP Fit Center 5285 is at 0.380217 -3.471590 -0.145738 ESP Fit Center 5286 is at 0.688817 -3.196567 -0.145738 ESP Fit Center 5287 is at 0.951818 -2.877660 -0.145738 ESP Fit Center 5288 is at -0.432518 -3.860537 -0.568111 ESP Fit Center 5289 is at -0.045908 -3.700398 -0.568111 ESP Fit Center 5290 is at 0.310890 -3.481752 -0.568111 ESP Fit Center 5291 is at 0.629092 -3.209982 -0.568111 ESP Fit Center 5292 is at 0.900862 -2.891781 -0.568111 ESP Fit Center 5293 is at 1.119508 -2.534982 -0.568111 ESP Fit Center 5294 is at -0.626221 -3.813576 -0.980084 ESP Fit Center 5295 is at -0.225097 -3.675870 -0.980084 ESP Fit Center 5296 is at 0.147891 -3.474019 -0.980084 ESP Fit Center 5297 is at 0.482568 -3.213530 -0.980084 ESP Fit Center 5298 is at 0.769805 -2.901507 -0.980084 ESP Fit Center 5299 is at 1.001768 -2.546462 -0.980084 ESP Fit Center 5300 is at -0.433788 -3.584934 -1.371512 ESP Fit Center 5301 is at -0.053733 -3.407712 -1.371512 ESP Fit Center 5302 is at 0.289774 -3.167186 -1.371512 ESP Fit Center 5303 is at 0.586295 -2.870665 -1.371512 ESP Fit Center 5304 is at 0.826821 -2.527158 -1.371512 ESP Fit Center 5305 is at -0.741612 -3.447072 -1.732758 ESP Fit Center 5306 is at -0.349181 -3.311250 -1.732758 ESP Fit Center 5307 is at 0.010454 -3.103615 -1.732758 ESP Fit Center 5308 is at 0.324294 -2.831670 -1.732758 ESP Fit Center 5309 is at 0.580997 -2.505246 -1.732758 ESP Fit Center 5310 is at 0.771285 -2.136139 -1.732758 ESP Fit Center 5311 is at -1.256591 -3.233488 -2.054926 ESP Fit Center 5312 is at -0.831757 -3.185620 -2.054926 ESP Fit Center 5313 is at -0.428226 -3.044418 -2.054926 ESP Fit Center 5314 is at -0.066232 -2.816963 -2.054926 ESP Fit Center 5315 is at 0.236072 -2.514659 -2.054926 ESP Fit Center 5316 is at 0.463528 -2.152665 -2.054926 ESP Fit Center 5317 is at 0.604730 -1.749134 -2.054926 ESP Fit Center 5318 is at 0.330429 -1.324299 -2.330084 ESP Fit Center 5319 is at -1.256591 -2.911319 -2.330084 ESP Fit Center 5320 is at -0.845840 -2.857243 -2.330084 ESP Fit Center 5321 is at -0.463081 -2.698699 -2.330084 ESP Fit Center 5322 is at -0.134399 -2.446492 -2.330084 ESP Fit Center 5323 is at 0.117808 -2.117809 -2.330084 ESP Fit Center 5324 is at 0.276352 -1.735050 -2.330084 ESP Fit Center 5325 is at -0.030817 -1.324299 -2.551455 ESP Fit Center 5326 is at -0.104740 -0.905060 -2.551455 ESP Fit Center 5327 is at -2.195589 -0.536387 -2.551455 ESP Fit Center 5328 is at -1.469445 -2.531451 -2.551455 ESP Fit Center 5329 is at -1.043738 -2.531451 -2.551455 ESP Fit Center 5330 is at -0.643704 -2.385851 -2.551455 ESP Fit Center 5331 is at -0.317594 -2.112212 -2.551455 ESP Fit Center 5332 is at -0.104740 -1.743539 -2.551455 ESP Fit Center 5333 is at -0.422246 -1.324299 -2.713590 ESP Fit Center 5334 is at -0.534027 -0.907126 -2.713590 ESP Fit Center 5335 is at -1.673764 -0.601734 -2.713590 ESP Fit Center 5336 is at -1.979156 -0.907126 -2.713590 ESP Fit Center 5337 is at -2.090937 -1.324299 -2.713590 ESP Fit Center 5338 is at -1.979156 -1.741472 -2.713590 ESP Fit Center 5339 is at -1.673764 -2.046864 -2.713590 ESP Fit Center 5340 is at -1.256591 -2.158645 -2.713590 ESP Fit Center 5341 is at -0.839418 -2.046864 -2.713590 ESP Fit Center 5342 is at -0.534027 -1.741472 -2.713590 ESP Fit Center 5343 is at -0.834218 -1.324299 -2.812496 ESP Fit Center 5344 is at -1.045405 -0.958513 -2.812496 ESP Fit Center 5345 is at -1.467778 -0.958513 -2.812496 ESP Fit Center 5346 is at -1.678964 -1.324299 -2.812496 ESP Fit Center 5347 is at -1.467778 -1.690085 -2.812496 ESP Fit Center 5348 is at -1.045405 -1.690085 -2.812496 ESP Fit Center 5349 is at -1.256591 -1.324299 -2.845738 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Fit Center 5405 is at -3.940551 0.175222 2.739311 ESP Fit Center 5406 is at -3.635160 -0.130170 2.739311 ESP Fit Center 5407 is at -3.217987 -0.241951 2.739311 ESP Fit Center 5408 is at -2.800814 -0.130170 2.739311 ESP Fit Center 5409 is at -2.495422 0.175222 2.739311 ESP Fit Center 5410 is at -3.005133 1.799547 2.577176 ESP Fit Center 5411 is at -3.430840 1.799547 2.577176 ESP Fit Center 5412 is at -3.830874 1.653947 2.577176 ESP Fit Center 5413 is at -4.156984 1.380308 2.577176 ESP Fit Center 5414 is at -2.278989 -0.195517 2.577176 ESP Fit Center 5415 is at -3.217987 2.179415 2.355804 ESP Fit Center 5416 is at -3.628738 2.125339 2.355804 ESP Fit Center 5417 is at -2.095794 -0.529798 2.355804 ESP Fit Center 5418 is at -3.217987 2.501583 2.080647 ESP Fit Center 5419 is at -3.528852 2.754508 -1.415562 ESP Fit Center 5420 is at -3.217987 2.501583 -1.737730 ESP Fit Center 5421 is at -3.642821 2.453716 -1.737730 ESP Fit Center 5422 is at -4.046352 2.312514 -1.737730 ESP Fit Center 5423 is 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2.716033 ESP Fit Center 5550 is at -3.738197 -2.557795 2.716033 ESP Fit Center 5551 is at -3.572483 -2.176282 2.716033 ESP Fit Center 5552 is at -6.827026 -1.555708 2.388714 ESP Fit Center 5553 is at -6.827026 -1.972708 2.388714 ESP Fit Center 5554 is at -6.730859 -2.378468 2.388714 ESP Fit Center 5555 is at -6.543710 -2.751112 2.388714 ESP Fit Center 5556 is at -6.275667 -3.070553 2.388714 ESP Fit Center 5557 is at -5.941182 -3.319568 2.388714 ESP Fit Center 5558 is at -5.558286 -3.484733 2.388714 ESP Fit Center 5559 is at -5.147622 -3.557144 2.388714 ESP Fit Center 5560 is at -4.731327 -3.532898 2.388714 ESP Fit Center 5561 is at -4.331846 -3.413301 2.388714 ESP Fit Center 5562 is at -3.970713 -3.204801 2.388714 ESP Fit Center 5563 is at -3.667399 -2.918638 2.388714 ESP Fit Center 5564 is at -3.438254 -2.570240 2.388714 ESP Fit Center 5565 is at -6.995166 -2.179113 2.015279 ESP Fit Center 5566 is at -6.866248 -2.575884 2.015279 ESP Fit Center 5567 is at -6.657653 -2.937181 2.015279 ESP Fit Center 5568 is at -6.378498 -3.247213 2.015279 ESP Fit Center 5569 is at -6.040985 -3.492431 2.015279 ESP Fit Center 5570 is at -5.659863 -3.662117 2.015279 ESP Fit Center 5571 is at -5.251790 -3.748856 2.015279 ESP Fit Center 5572 is at -4.834600 -3.748856 2.015279 ESP Fit Center 5573 is at -4.426527 -3.662117 2.015279 ESP Fit Center 5574 is at -7.000430 -2.574922 1.610078 ESP Fit Center 5575 is at -6.804660 -2.941182 1.610078 ESP Fit Center 5576 is at -6.541198 -3.262211 1.610078 ESP Fit Center 5577 is at -6.220168 -3.525673 1.610078 ESP Fit Center 5578 is at -5.853908 -3.721443 1.610078 ESP Fit Center 5579 is at -5.456493 -3.841998 1.610078 ESP Fit Center 5580 is at -5.043195 -3.882704 1.610078 ESP Fit Center 5581 is at -4.629897 -3.841998 1.610078 ESP Fit Center 5582 is at -6.123195 -3.634823 1.188682 ESP Fit Center 5583 is at -5.749662 -3.805410 1.188682 ESP Fit Center 5584 is at -5.350595 -3.902222 1.188682 ESP Fit Center 5585 is at -4.940418 -3.921762 1.188682 ESP Fit Center 5586 is at -7.451918 -0.484113 2.509087 ESP Fit Center 5587 is at -7.746376 -0.070815 2.386171 ESP Fit Center 5588 is at -7.857119 -0.484113 2.386171 ESP Fit Center 5589 is at -7.746376 -0.897411 2.386171 ESP Fit Center 5590 is at -7.443821 -1.199966 2.386171 ESP Fit Center 5591 is at -7.949800 0.287252 2.186565 ESP Fit Center 5592 is at -8.158184 -0.073678 2.186565 ESP Fit Center 5593 is at -8.230555 -0.484113 2.186565 ESP Fit Center 5594 is at -8.158184 -0.894548 2.186565 ESP Fit Center 5595 is at -7.949800 -1.255479 2.186565 ESP Fit Center 5596 is at -7.630539 -1.523371 2.186565 ESP Fit Center 5597 is at -7.238906 -1.665914 2.186565 ESP Fit Center 5598 is at -8.215306 0.479779 1.917941 ESP Fit Center 5599 is at -8.431426 0.124385 1.917941 ESP Fit Center 5600 is at -8.543648 -0.276139 1.917941 ESP Fit Center 5601 is at -8.543648 -0.692087 1.917941 ESP Fit Center 5602 is at -8.431426 -1.092611 1.917941 ESP Fit Center 5603 is at -8.215306 -1.448006 1.917941 ESP Fit Center 5604 is at -7.911316 -1.731913 1.917941 ESP Fit Center 5605 is at -7.542001 -1.923276 1.917941 ESP Fit Center 5606 is at -7.134753 -2.007903 1.917941 ESP Fit Center 5607 is at -8.262995 0.822231 1.590622 ESP Fit Center 5608 is at -8.531038 0.502791 1.590622 ESP Fit Center 5609 is at -8.718187 0.130146 1.590622 ESP Fit Center 5610 is at -8.814353 -0.275613 1.590622 ESP Fit Center 5611 is at -8.814353 -0.692613 1.590622 ESP Fit Center 5612 is at -8.718187 -1.098373 1.590622 ESP Fit Center 5613 is at -8.531038 -1.471017 1.590622 ESP Fit Center 5614 is at -8.262995 -1.790458 1.590622 ESP Fit Center 5615 is at -7.928510 -2.039473 1.590622 ESP Fit Center 5616 is at -7.545614 -2.204638 1.590622 ESP Fit Center 5617 is at -7.134949 -2.277049 1.590622 ESP Fit Center 5618 is at -8.365826 0.998892 1.217187 ESP Fit Center 5619 is at -8.644981 0.688859 1.217187 ESP Fit Center 5620 is at -8.853576 0.327562 1.217187 ESP Fit Center 5621 is at -8.982494 -0.069209 1.217187 ESP Fit Center 5622 is at -9.026103 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0.390591 ESP Fit Center 5641 is at -8.728398 0.851110 0.390591 ESP Fit Center 5642 is at -8.950407 0.505656 0.390591 ESP Fit Center 5643 is at -9.103028 0.124429 0.390591 ESP Fit Center 5644 is at -9.180742 -0.278792 0.390591 ESP Fit Center 5645 is at -9.180742 -0.689434 0.390591 ESP Fit Center 5646 is at -9.103028 -1.092655 0.390591 ESP Fit Center 5647 is at -8.950407 -1.473882 0.390591 ESP Fit Center 5648 is at -8.728398 -1.819337 0.390591 ESP Fit Center 5649 is at -8.445022 -2.116532 0.390591 ESP Fit Center 5650 is at -8.528526 1.013890 -0.030804 ESP Fit Center 5651 is at -8.791988 0.692860 -0.030804 ESP Fit Center 5652 is at -8.987758 0.326600 -0.030804 ESP Fit Center 5653 is at -9.108313 -0.070815 -0.030804 ESP Fit Center 5654 is at -9.149019 -0.484113 -0.030804 ESP Fit Center 5655 is at -9.108313 -0.897411 -0.030804 ESP Fit Center 5656 is at -8.987758 -1.294827 -0.030804 ESP Fit Center 5657 is at -8.791988 -1.661087 -0.030804 ESP Fit Center 5658 is at -8.528526 -1.982116 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ESP Fit Center 5859 is at -7.667879 -3.141935 0.853883 ESP Fit Center 5860 is at -7.451759 -3.497330 0.853883 ESP Fit Center 5861 is at -7.147769 -3.781236 0.853883 ESP Fit Center 5862 is at -6.778454 -3.972600 0.853883 ESP Fit Center 5863 is at -6.371206 -4.057227 0.853883 ESP Fit Center 5864 is at -5.956227 -4.028842 0.853883 ESP Fit Center 5865 is at -8.050807 -2.741937 0.526564 ESP Fit Center 5866 is at -7.954640 -3.147696 0.526564 ESP Fit Center 5867 is at -7.767491 -3.520341 0.526564 ESP Fit Center 5868 is at -7.499448 -3.839781 0.526564 ESP Fit Center 5869 is at -7.164963 -4.088796 0.526564 ESP Fit Center 5870 is at -6.782067 -4.253962 0.526564 ESP Fit Center 5871 is at -6.371403 -4.326373 0.526564 ESP Fit Center 5872 is at -5.955108 -4.302126 0.526564 ESP Fit Center 5873 is at -8.262556 -2.533437 0.153128 ESP Fit Center 5874 is at -8.218947 -2.948341 0.153128 ESP Fit Center 5875 is at -8.090029 -3.345112 0.153128 ESP Fit Center 5876 is at -7.881434 -3.706409 0.153128 ESP Fit Center 5877 is at -7.602279 -4.016442 0.153128 ESP Fit Center 5878 is at -7.264766 -4.261660 0.153128 ESP Fit Center 5879 is at -6.883644 -4.431346 0.153128 ESP Fit Center 5880 is at -6.475571 -4.518085 0.153128 ESP Fit Center 5881 is at -6.058381 -4.518085 0.153128 ESP Fit Center 5882 is at -8.344766 -2.120139 -0.252073 ESP Fit Center 5883 is at -8.385472 -2.533437 -0.252073 ESP Fit Center 5884 is at -8.344766 -2.946735 -0.252073 ESP Fit Center 5885 is at -8.224211 -3.344150 -0.252073 ESP Fit Center 5886 is at -8.028441 -3.710410 -0.252073 ESP Fit Center 5887 is at -7.764979 -4.031440 -0.252073 ESP Fit Center 5888 is at -7.443949 -4.294902 -0.252073 ESP Fit Center 5889 is at -7.077689 -4.490672 -0.252073 ESP Fit Center 5890 is at -6.680274 -4.611227 -0.252073 ESP Fit Center 5891 is at -6.266976 -4.651933 -0.252073 ESP Fit Center 5892 is at -5.853678 -4.611227 -0.252073 ESP Fit Center 5893 is at -8.339481 -1.924895 -0.673468 ESP Fit Center 5894 is at -8.417195 -2.328116 -0.673468 ESP Fit Center 5895 is at -8.417195 -2.738758 -0.673468 ESP Fit Center 5896 is at -8.339481 -3.141979 -0.673468 ESP Fit Center 5897 is at -8.186860 -3.523206 -0.673468 ESP Fit Center 5898 is at -7.964851 -3.868660 -0.673468 ESP Fit Center 5899 is at -7.681475 -4.165856 -0.673468 ESP Fit Center 5900 is at -7.346976 -4.404052 -0.673468 ESP Fit Center 5901 is at -6.973443 -4.574639 -0.673468 ESP Fit Center 5902 is at -6.574376 -4.671451 -0.673468 ESP Fit Center 5903 is at -6.164199 -4.690990 -0.673468 ESP Fit Center 5904 is at -8.224211 -1.722724 -1.094863 ESP Fit Center 5905 is at -8.344766 -2.120139 -1.094863 ESP Fit Center 5906 is at -8.385472 -2.533437 -1.094863 ESP Fit Center 5907 is at -8.344766 -2.946735 -1.094863 ESP Fit Center 5908 is at -8.224211 -3.344150 -1.094863 ESP Fit Center 5909 is at -8.028441 -3.710410 -1.094863 ESP Fit Center 5910 is at -7.764979 -4.031440 -1.094863 ESP Fit Center 5911 is at -7.443949 -4.294902 -1.094863 ESP Fit Center 5912 is at -7.077689 -4.490672 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ESP Fit Center 6165 is at 1.372281 -0.477815 2.238874 ESP Fit Center 6166 is at 1.585135 -0.109142 2.238874 ESP Fit Center 6167 is at 0.433284 -1.276922 2.017503 ESP Fit Center 6168 is at 0.844035 -1.222846 2.017503 ESP Fit Center 6169 is at 1.226794 -1.064302 2.017503 ESP Fit Center 6170 is at 0.858118 -1.551223 1.742345 ESP Fit Center 6171 is at 1.261649 -1.410022 1.742345 ESP Fit Center 6172 is at 0.948263 -1.812675 1.420177 ESP Fit Center 6173 is at -0.688909 1.432290 -2.351189 ESP Fit Center 6174 is at 0.433284 -1.276922 -2.351189 ESP Fit Center 6175 is at 0.844035 -1.222846 -2.351189 ESP Fit Center 6176 is at -0.179604 1.371649 -2.572561 ESP Fit Center 6177 is at -0.505714 1.098010 -2.572561 ESP Fit Center 6178 is at 0.220430 -0.897054 -2.572561 ESP Fit Center 6179 is at 0.646137 -0.897054 -2.572561 ESP Fit Center 6180 is at 1.155848 0.727271 -2.734696 ESP Fit Center 6181 is at 0.850456 1.032662 -2.734696 ESP Fit Center 6182 is at 0.433284 1.144444 -2.734696 ESP Fit Center 6183 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Center 6220 is at -3.122838 3.273680 1.890624 ESP Fit Center 6221 is at -3.316036 2.888991 1.890624 ESP Fit Center 6222 is at -2.865158 3.923144 1.562184 ESP Fit Center 6223 is at -3.174544 3.629051 1.562184 ESP Fit Center 6224 is at -3.418397 3.278699 1.562184 ESP Fit Center 6225 is at -2.964552 4.096500 1.196147 ESP Fit Center 6226 is at -3.279270 3.809597 1.196147 ESP Fit Center 6227 is at -3.535911 3.469750 1.196147 ESP Fit Center 6228 is at -3.144082 4.126238 0.802498 ESP Fit Center 6229 is at -3.445184 3.825135 0.802498 ESP Fit Center 6230 is at -3.689427 3.476321 0.802498 ESP Fit Center 6231 is at -3.067181 4.274030 0.391975 ESP Fit Center 6232 is at -3.386938 3.992607 0.391975 ESP Fit Center 6233 is at -3.654536 3.661194 0.391975 ESP Fit Center 6234 is at -3.067181 4.274030 -0.024225 ESP Fit Center 6235 is at -3.386938 3.992607 -0.024225 ESP Fit Center 6236 is at -3.654536 3.661194 -0.024225 ESP Fit Center 6237 is at -3.144082 4.126238 -0.434749 ESP Fit Center 6238 is at -3.445184 3.825135 -0.434749 ESP Fit Center 6239 is at -3.689427 3.476321 -0.434749 ESP Fit Center 6240 is at -2.964552 4.096500 -0.828398 ESP Fit Center 6241 is at -3.279270 3.809597 -0.828398 ESP Fit Center 6242 is at -3.535911 3.469750 -0.828398 ESP Fit Center 6243 is at -2.502905 4.148939 -1.194435 ESP Fit Center 6244 is at -2.865158 3.923144 -1.194435 ESP Fit Center 6245 is at -3.174544 3.629051 -1.194435 ESP Fit Center 6246 is at -3.418397 3.278699 -1.194435 ESP Fit Center 6247 is at -2.500835 3.860509 -1.522875 ESP Fit Center 6248 is at -2.846132 3.603445 -1.522875 ESP Fit Center 6249 is at -3.122838 3.273680 -1.522875 ESP Fit Center 6250 is at -3.316036 2.888991 -1.522875 ESP Fit Center 6251 is at -2.092155 3.713323 -1.804759 ESP Fit Center 6252 is at -2.466418 3.519396 -1.804759 ESP Fit Center 6253 is at -2.774481 3.231685 -1.804759 ESP Fit Center 6254 is at -2.993497 2.871529 -1.804759 ESP Fit Center 6255 is at -3.107223 2.465638 -1.804759 ESP Fit Center 6256 is at -1.782094 3.436043 -2.032399 ESP Fit Center 6257 is at -2.173517 3.293577 -2.032399 ESP Fit Center 6258 is at -2.492607 3.025828 -2.032399 ESP Fit Center 6259 is at -2.700879 2.665092 -2.032399 ESP Fit Center 6260 is at -1.982944 2.963496 -2.199585 ESP Fit Center 6261 is at -2.282442 2.663998 -2.199585 ESP Fit Center 6262 is at -1.781212 2.614086 -2.301756 ESP Fit Center 6263 is at -1.988601 2.254877 -2.301756 ESP Fit Center 6264 is at -1.573823 2.254877 -2.336125 ESP Fit Center 6265 is at 1.294430 -2.354210 0.539983 ESP Fit Center 6266 is at 1.188612 -2.527115 -0.286613 ESP Fit Center 6267 is at 1.595074 -2.468675 -0.286613 ESP Fit Center 6268 is at 1.499133 -2.447352 -0.708008 ESP Fit Center 6269 is at 1.294430 -2.354210 -1.113209 ESP Fit Center 6270 is at 1.702503 -2.267471 -1.113209 ESP Fit Center 6271 is at 0.981408 -2.162498 -1.486645 ESP Fit Center 6272 is at 1.397702 -2.138251 -1.486645 ESP Fit Center 6273 is at 0.981605 -1.893352 -1.813964 ESP Fit Center 6274 is at 1.396583 -1.864967 -1.813964 ESP Fit Center 6275 is at 0.877451 -1.551362 -2.082587 ESP Fit Center 6276 is at 0.801360 1.729940 2.634974 ESP Fit Center 6277 is at 1.223733 1.729940 2.601733 ESP Fit Center 6278 is at 1.012546 2.095726 2.601733 ESP Fit Center 6279 is at 0.590173 2.095726 2.601733 ESP Fit Center 6280 is at 0.378986 1.729940 2.601733 ESP Fit Center 6281 is at 0.590173 1.364155 2.601733 ESP Fit Center 6282 is at 1.012546 1.364155 2.601733 ESP Fit Center 6283 is at 1.635705 1.729940 2.502827 ESP Fit Center 6284 is at 1.218532 2.452505 2.502827 ESP Fit Center 6285 is at 0.078795 1.312767 2.502827 ESP Fit Center 6286 is at 0.384187 1.007376 2.502827 ESP Fit Center 6287 is at 0.801360 0.895594 2.502827 ESP Fit Center 6288 is at 1.218532 1.007376 2.502827 ESP Fit Center 6289 is at 1.523924 1.312767 2.502827 ESP Fit Center 6290 is at 1.414247 0.668389 2.340692 ESP Fit Center 6291 is at 1.740357 0.942028 2.340692 ESP Fit Center 6292 is at 0.588506 2.937092 -2.470743 ESP Fit Center 6293 is at -0.424415 1.729940 -2.470743 ESP Fit Center 6294 is at 0.801360 2.564286 -2.632878 ESP Fit Center 6295 is at 0.384187 2.452505 -2.632878 ESP Fit Center 6296 is at 0.078795 2.147113 -2.632878 ESP Fit Center 6297 is at -0.032986 1.729940 -2.632878 ESP Fit Center 6298 is at 1.523924 1.312767 -2.632878 ESP Fit Center 6299 is at 1.223733 1.729940 -2.731784 ESP Fit Center 6300 is at 1.012546 2.095726 -2.731784 ESP Fit Center 6301 is at 0.590173 2.095726 -2.731784 ESP Fit Center 6302 is at 0.378986 1.729940 -2.731784 ESP Fit Center 6303 is at 0.590173 1.364155 -2.731784 ESP Fit Center 6304 is at 1.012546 1.364155 -2.731784 ESP Fit Center 6305 is at 0.801360 1.729940 -2.765026 ESP Fit Center 6306 is at -0.318647 2.680771 2.820498 ESP Fit Center 6307 is at 0.103726 2.680771 2.787257 ESP Fit Center 6308 is at -0.107461 3.046557 2.787257 ESP Fit Center 6309 is at -0.529834 3.046557 2.787257 ESP Fit Center 6310 is at -0.741020 2.680771 2.787257 ESP Fit Center 6311 is at -0.529834 2.314985 2.787257 ESP Fit Center 6312 is at -0.107461 2.314985 2.787257 ESP Fit Center 6313 is at 0.515699 2.680771 2.688351 ESP Fit Center 6314 is at -1.041212 3.097944 2.688351 ESP Fit Center 6315 is at -1.152993 2.680771 2.688351 ESP Fit Center 6316 is at -1.041212 2.263598 2.688351 ESP Fit Center 6317 is at -0.735820 1.958206 2.688351 ESP Fit Center 6318 is at -0.318647 1.846425 2.688351 ESP Fit Center 6319 is at 0.098526 1.958206 2.688351 ESP Fit Center 6320 is at 0.403918 2.263598 2.688351 ESP Fit Center 6321 is at 0.907127 2.680771 2.526216 ESP Fit Center 6322 is at -0.531501 1.473619 2.526216 ESP Fit Center 6323 is at -0.105794 1.473619 2.526216 ESP Fit Center 6324 is at -1.693047 3.474281 -2.063848 ESP Fit Center 6325 is at -1.257645 3.468684 -2.285219 ESP Fit Center 6326 is at -1.470498 3.100011 -2.285219 ESP Fit Center 6327 is at 0.403918 3.097944 -2.447354 ESP Fit Center 6328 is at 0.098526 3.403336 -2.447354 ESP Fit Center 6329 is at -0.318647 3.515117 -2.447354 ESP Fit Center 6330 is at -0.735820 3.403336 -2.447354 ESP Fit Center 6331 is at -1.041212 3.097944 -2.447354 ESP Fit Center 6332 is at -1.152993 2.680771 -2.447354 ESP Fit Center 6333 is at -1.041212 2.263598 -2.447354 ESP Fit Center 6334 is at -0.735820 1.958206 -2.447354 ESP Fit Center 6335 is at 0.103726 2.680771 -2.546260 ESP Fit Center 6336 is at -0.107461 3.046557 -2.546260 ESP Fit Center 6337 is at -0.529834 3.046557 -2.546260 ESP Fit Center 6338 is at -0.741020 2.680771 -2.546260 ESP Fit Center 6339 is at -0.529834 2.314985 -2.546260 ESP Fit Center 6340 is at -0.107461 2.314985 -2.546260 ESP Fit Center 6341 is at -0.318647 2.680771 -2.579502 ESP Fit Center 6342 is at -0.111700 3.986534 2.931818 ESP Fit Center 6343 is at 0.310673 3.986534 2.898577 ESP Fit Center 6344 is at 0.099487 4.352319 2.898577 ESP Fit Center 6345 is at -0.322886 4.352319 2.898577 ESP Fit Center 6346 is at -0.534073 3.986534 2.898577 ESP Fit Center 6347 is at -0.322886 3.620748 2.898577 ESP Fit Center 6348 is at 0.099487 3.620748 2.898577 ESP Fit Center 6349 is at 0.722646 3.986534 2.799671 ESP Fit Center 6350 is at 0.305473 4.709098 2.799671 ESP Fit Center 6351 is at -0.111700 4.820879 2.799671 ESP Fit Center 6352 is at -0.528873 4.709098 2.799671 ESP Fit Center 6353 is at -0.834264 4.403706 2.799671 ESP Fit Center 6354 is at -0.946046 3.986534 2.799671 ESP Fit Center 6355 is at -0.834264 3.569361 2.799671 ESP Fit Center 6356 is at -0.528873 3.263969 2.799671 ESP Fit Center 6357 is at -0.111700 3.152188 2.799671 ESP Fit Center 6358 is at 0.305473 3.263969 2.799671 ESP Fit Center 6359 is at 0.610865 3.569361 2.799671 ESP Fit Center 6360 is at 0.101154 5.193686 2.637536 ESP Fit Center 6361 is at -0.324553 5.193686 2.637536 ESP Fit Center 6362 is at -0.724587 5.048085 2.637536 ESP Fit Center 6363 is at -1.050697 4.774446 2.637536 ESP Fit Center 6364 is at -1.263551 4.405773 2.637536 ESP Fit Center 6365 is at -1.337474 3.986534 2.637536 ESP Fit Center 6366 is at -1.263551 3.567294 2.637536 ESP Fit Center 6367 is at 0.827298 3.198621 2.637536 ESP Fit Center 6368 is at -0.111700 5.573554 2.416164 ESP Fit Center 6369 is at -0.522451 5.519477 2.416164 ESP Fit Center 6370 is at -0.905210 5.360933 2.416164 ESP Fit Center 6371 is at -1.644643 4.397285 2.416164 ESP Fit Center 6372 is at -1.698720 3.986534 2.416164 ESP Fit Center 6373 is at -1.644643 3.575782 2.416164 ESP Fit Center 6374 is at -0.111700 5.895722 2.141007 ESP Fit Center 6375 is at -0.536534 5.847854 2.141007 ESP Fit Center 6376 is at -2.020888 3.986534 2.141007 ESP Fit Center 6377 is at -0.529448 6.355703 -0.993956 ESP Fit Center 6378 is at -0.422564 6.148646 -1.355202 ESP Fit Center 6379 is at -0.826129 6.050742 -1.355202 ESP Fit Center 6380 is at -2.286155 4.194169 -1.355202 ESP Fit Center 6381 is at -0.536534 5.847854 -1.677370 ESP Fit Center 6382 is at -0.940065 5.706653 -1.677370 ESP Fit Center 6383 is at -1.302059 5.479197 -1.677370 ESP Fit Center 6384 is at -1.604363 5.176893 -1.677370 ESP Fit Center 6385 is at -1.831819 4.814899 -1.677370 ESP Fit Center 6386 is at -1.973021 4.411368 -1.677370 ESP Fit Center 6387 is at -2.020888 3.986534 -1.677370 ESP Fit Center 6388 is at -0.111700 5.573554 -1.952528 ESP Fit Center 6389 is at -0.522451 5.519477 -1.952528 ESP Fit Center 6390 is at -0.905210 5.360933 -1.952528 ESP Fit Center 6391 is at -1.233892 5.108726 -1.952528 ESP Fit Center 6392 is at -1.486099 4.780044 -1.952528 ESP Fit Center 6393 is at -1.644643 4.397285 -1.952528 ESP Fit Center 6394 is at -1.698720 3.986534 -1.952528 ESP Fit Center 6395 is at -0.324553 5.193686 -2.173899 ESP Fit Center 6396 is at -0.724587 5.048085 -2.173899 ESP Fit Center 6397 is at -1.050697 4.774446 -2.173899 ESP Fit Center 6398 is at -1.263551 4.405773 -2.173899 ESP Fit Center 6399 is at -1.337474 3.986534 -2.173899 ESP Fit Center 6400 is at -0.111700 4.820879 -2.336034 ESP Fit Center 6401 is at -0.528873 4.709098 -2.336034 ESP Fit Center 6402 is at -0.834264 4.403706 -2.336034 ESP Fit Center 6403 is at -0.946046 3.986534 -2.336034 ESP Fit Center 6404 is at 0.610865 3.569361 -2.336034 ESP Fit Center 6405 is at 0.310673 3.986534 -2.434940 ESP Fit Center 6406 is at 0.099487 4.352319 -2.434940 ESP Fit Center 6407 is at -0.322886 4.352319 -2.434940 ESP Fit Center 6408 is at -0.534073 3.986534 -2.434940 ESP Fit Center 6409 is at -0.322886 3.620748 -2.434940 ESP Fit Center 6410 is at 0.099487 3.620748 -2.434940 ESP Fit Center 6411 is at -0.111700 3.986534 -2.468182 ESP Fit Center 6412 is at 2.065380 2.254689 2.582485 ESP Fit Center 6413 is at 2.487753 2.254689 2.549244 ESP Fit Center 6414 is at 2.276567 2.620475 2.549244 ESP Fit Center 6415 is at 1.854193 2.620475 2.549244 ESP Fit Center 6416 is at 1.643007 2.254689 2.549244 ESP Fit Center 6417 is at 1.854193 1.888903 2.549244 ESP Fit Center 6418 is at 2.276567 1.888903 2.549244 ESP Fit Center 6419 is at 2.899726 2.254689 2.450338 ESP Fit Center 6420 is at 2.787945 2.671862 2.450338 ESP Fit Center 6421 is at 1.342815 2.671862 2.450338 ESP Fit Center 6422 is at 2.065380 1.420343 2.450338 ESP Fit Center 6423 is at 2.482553 1.532124 2.450338 ESP Fit Center 6424 is at 2.787945 1.837516 2.450338 ESP Fit Center 6425 is at 3.291154 2.254689 2.288203 ESP Fit Center 6426 is at 2.278233 1.047537 2.288203 ESP Fit Center 6427 is at 2.678267 1.193137 2.288203 ESP Fit Center 6428 is at 3.004378 1.466777 2.288203 ESP Fit Center 6429 is at 3.217231 1.835450 2.288203 ESP Fit Center 6430 is at 3.004378 3.042602 -2.523232 ESP Fit Center 6431 is at 1.126382 3.042602 -2.523232 ESP Fit Center 6432 is at 2.899726 2.254689 -2.685367 ESP Fit Center 6433 is at 2.787945 2.671862 -2.685367 ESP Fit Center 6434 is at 2.482553 2.977254 -2.685367 ESP Fit Center 6435 is at 2.065380 3.089035 -2.685367 ESP Fit Center 6436 is at 1.648207 2.977254 -2.685367 ESP Fit Center 6437 is at 1.342815 2.671862 -2.685367 ESP Fit Center 6438 is at 1.231034 2.254689 -2.685367 ESP Fit Center 6439 is at 1.648207 1.532124 -2.685367 ESP Fit Center 6440 is at 2.487753 2.254689 -2.784273 ESP Fit Center 6441 is at 2.276567 2.620475 -2.784273 ESP Fit Center 6442 is at 1.854193 2.620475 -2.784273 ESP Fit Center 6443 is at 1.643007 2.254689 -2.784273 ESP Fit Center 6444 is at 1.854193 1.888903 -2.784273 ESP Fit Center 6445 is at 2.276567 1.888903 -2.784273 ESP Fit Center 6446 is at 2.065380 2.254689 -2.817515 ESP Fit Center 6447 is at 1.209578 4.518523 2.876463 ESP Fit Center 6448 is at 1.631951 4.518523 2.843222 ESP Fit Center 6449 is at 1.420764 4.884309 2.843222 ESP Fit Center 6450 is at 0.998391 4.884309 2.843222 ESP Fit Center 6451 is at 0.787205 4.518523 2.843222 ESP Fit Center 6452 is at 0.998391 4.152737 2.843222 ESP Fit Center 6453 is at 1.420764 4.152737 2.843222 ESP Fit Center 6454 is at 2.043924 4.518523 2.744316 ESP Fit Center 6455 is at 1.932142 4.935696 2.744316 ESP Fit Center 6456 is at 1.626751 5.241088 2.744316 ESP Fit Center 6457 is at 1.209578 5.352869 2.744316 ESP Fit Center 6458 is at 0.792405 5.241088 2.744316 ESP Fit Center 6459 is at 0.487013 4.935696 2.744316 ESP Fit Center 6460 is at 1.209578 3.684177 2.744316 ESP Fit Center 6461 is at 1.626751 3.795958 2.744316 ESP Fit Center 6462 is at 1.932142 4.101350 2.744316 ESP Fit Center 6463 is at 2.435352 4.518523 2.582181 ESP Fit Center 6464 is at 2.361429 4.937763 2.582181 ESP Fit Center 6465 is at 2.148575 5.306436 2.582181 ESP Fit Center 6466 is at 1.822465 5.580075 2.582181 ESP Fit Center 6467 is at 1.422431 5.725675 2.582181 ESP Fit Center 6468 is at 0.996724 5.725675 2.582181 ESP Fit Center 6469 is at 0.596691 5.580075 2.582181 ESP Fit Center 6470 is at 0.270580 5.306436 2.582181 ESP Fit Center 6471 is at 1.422431 3.311371 2.582181 ESP Fit Center 6472 is at 2.583978 5.312033 2.360809 ESP Fit Center 6473 is at 2.331770 5.640716 2.360809 ESP Fit Center 6474 is at 2.003088 5.892923 2.360809 ESP Fit Center 6475 is at 1.620329 6.051467 2.360809 ESP Fit Center 6476 is at 1.209578 6.105543 2.360809 ESP Fit Center 6477 is at 0.798827 6.051467 2.360809 ESP Fit Center 6478 is at 0.416068 5.892923 2.360809 ESP Fit Center 6479 is at 0.087385 5.640716 2.360809 ESP Fit Center 6480 is at 2.929697 5.346889 2.085652 ESP Fit Center 6481 is at 2.702241 5.708883 2.085652 ESP Fit Center 6482 is at 0.381212 6.238642 2.085652 ESP Fit Center 6483 is at 0.019218 6.011187 2.085652 ESP Fit Center 6484 is at 3.047166 5.699470 1.763484 ESP Fit Center 6485 is at 3.052464 6.064889 -1.049311 ESP Fit Center 6486 is at -0.336788 6.361410 -1.049311 ESP Fit Center 6487 is at 2.790463 6.025894 -1.410557 ESP Fit Center 6488 is at 0.117405 6.410222 -1.410557 ESP Fit Center 6489 is at -0.220865 6.169342 -1.410557 ESP Fit Center 6490 is at 2.399937 6.011187 -1.732725 ESP Fit Center 6491 is at 2.037944 6.238642 -1.732725 ESP Fit Center 6492 is at 1.634412 6.379844 -1.732725 ESP Fit Center 6493 is at 1.209578 6.427711 -1.732725 ESP Fit Center 6494 is at 0.784743 6.379844 -1.732725 ESP Fit Center 6495 is at 0.381212 6.238642 -1.732725 ESP Fit Center 6496 is at 0.019218 6.011187 -1.732725 ESP Fit Center 6497 is at 2.331770 5.640716 -2.007882 ESP Fit Center 6498 is at 2.003088 5.892923 -2.007882 ESP Fit Center 6499 is at 1.620329 6.051467 -2.007882 ESP Fit Center 6500 is at 1.209578 6.105543 -2.007882 ESP Fit Center 6501 is at 0.798827 6.051467 -2.007882 ESP Fit Center 6502 is at 0.416068 5.892923 -2.007882 ESP Fit Center 6503 is at 0.087385 5.640716 -2.007882 ESP Fit Center 6504 is at 2.148575 5.306436 -2.229254 ESP Fit Center 6505 is at 1.822465 5.580075 -2.229254 ESP Fit Center 6506 is at 1.422431 5.725675 -2.229254 ESP Fit Center 6507 is at 0.996724 5.725675 -2.229254 ESP Fit Center 6508 is at 0.596691 5.580075 -2.229254 ESP Fit Center 6509 is at 0.270580 5.306436 -2.229254 ESP Fit Center 6510 is at 1.932142 4.935696 -2.391389 ESP Fit Center 6511 is at 1.626751 5.241088 -2.391389 ESP Fit Center 6512 is at 1.209578 5.352869 -2.391389 ESP Fit Center 6513 is at 0.792405 5.241088 -2.391389 ESP Fit Center 6514 is at 0.487013 4.935696 -2.391389 ESP Fit Center 6515 is at 0.375232 4.518523 -2.391389 ESP Fit Center 6516 is at 0.792405 3.795958 -2.391389 ESP Fit Center 6517 is at 1.631951 4.518523 -2.490295 ESP Fit Center 6518 is at 1.420764 4.884309 -2.490295 ESP Fit Center 6519 is at 0.998391 4.884309 -2.490295 ESP Fit Center 6520 is at 0.787205 4.518523 -2.490295 ESP Fit Center 6521 is at 0.998391 4.152737 -2.490295 ESP Fit Center 6522 is at 1.209578 4.518523 -2.523537 ESP Fit Center 6523 is at 2.241343 3.707409 2.711954 ESP Fit Center 6524 is at 2.663716 3.707409 2.678712 ESP Fit Center 6525 is at 2.452529 4.073195 2.678712 ESP Fit Center 6526 is at 1.818970 3.707409 2.678712 ESP Fit Center 6527 is at 2.030156 3.341624 2.678712 ESP Fit Center 6528 is at 2.452529 3.341624 2.678712 ESP Fit Center 6529 is at 3.075689 3.707409 2.579806 ESP Fit Center 6530 is at 2.963907 4.124582 2.579806 ESP Fit Center 6531 is at 2.658516 4.429974 2.579806 ESP Fit Center 6532 is at 1.518778 3.290236 2.579806 ESP Fit Center 6533 is at 1.824170 2.984845 2.579806 ESP Fit Center 6534 is at 2.241343 2.873063 2.579806 ESP Fit Center 6535 is at 2.658516 2.984845 2.579806 ESP Fit Center 6536 is at 2.963907 3.290236 2.579806 ESP Fit Center 6537 is at 3.467117 3.707409 2.417671 ESP Fit Center 6538 is at 3.393194 4.126649 2.417671 ESP Fit Center 6539 is at 3.180340 4.495322 2.417671 ESP Fit Center 6540 is at 2.854230 4.768961 2.417671 ESP Fit Center 6541 is at 1.302345 2.919497 2.417671 ESP Fit Center 6542 is at 3.180340 2.919497 2.417671 ESP Fit Center 6543 is at 3.393194 3.288170 2.417671 ESP Fit Center 6544 is at 3.828363 3.707409 2.196299 ESP Fit Center 6545 is at 3.774286 4.118160 2.196299 ESP Fit Center 6546 is at 3.615743 4.500919 2.196299 ESP Fit Center 6547 is at 3.363535 4.829602 2.196299 ESP Fit Center 6548 is at 3.034853 5.081809 2.196299 ESP Fit Center 6549 is at 3.615743 2.913899 2.196299 ESP Fit Center 6550 is at 3.774286 3.296658 2.196299 ESP Fit Center 6551 is at 4.150531 3.707409 1.921142 ESP Fit Center 6552 is at 3.734006 4.897769 1.921142 ESP Fit Center 6553 is at 3.431702 5.200073 1.921142 ESP Fit Center 6554 is at 3.069708 5.427529 1.921142 ESP Fit Center 6555 is at 3.961462 2.879044 1.921142 ESP Fit Center 6556 is at 4.102664 3.282575 1.921142 ESP Fit Center 6557 is at 4.386215 3.294019 1.598974 ESP Fit Center 6558 is at 3.064147 5.968044 -1.213821 ESP Fit Center 6559 is at 3.148753 5.694360 -1.575067 ESP Fit Center 6560 is at 3.431702 5.200073 -1.897235 ESP Fit Center 6561 is at 3.069708 5.427529 -1.897235 ESP Fit Center 6562 is at 2.666177 5.568730 -1.897235 ESP Fit Center 6563 is at 3.828363 3.707409 -2.172392 ESP Fit Center 6564 is at 3.774286 4.118160 -2.172392 ESP Fit Center 6565 is at 3.615743 4.500919 -2.172392 ESP Fit Center 6566 is at 3.363535 4.829602 -2.172392 ESP Fit Center 6567 is at 3.034853 5.081809 -2.172392 ESP Fit Center 6568 is at 2.652094 5.240353 -2.172392 ESP Fit Center 6569 is at 3.774286 3.296658 -2.172392 ESP Fit Center 6570 is at 3.467117 3.707409 -2.393764 ESP Fit Center 6571 is at 3.393194 4.126649 -2.393764 ESP Fit Center 6572 is at 3.180340 4.495322 -2.393764 ESP Fit Center 6573 is at 2.854230 4.768961 -2.393764 ESP Fit Center 6574 is at 2.454196 4.914561 -2.393764 ESP Fit Center 6575 is at 2.028489 4.914561 -2.393764 ESP Fit Center 6576 is at 1.015568 3.707409 -2.393764 ESP Fit Center 6577 is at 3.393194 3.288170 -2.393764 ESP Fit Center 6578 is at 3.075689 3.707409 -2.555899 ESP Fit Center 6579 is at 2.963907 4.124582 -2.555899 ESP Fit Center 6580 is at 2.658516 4.429974 -2.555899 ESP Fit Center 6581 is at 2.241343 4.541755 -2.555899 ESP Fit Center 6582 is at 1.824170 4.429974 -2.555899 ESP Fit Center 6583 is at 1.518778 4.124582 -2.555899 ESP Fit Center 6584 is at 1.406997 3.707409 -2.555899 ESP Fit Center 6585 is at 1.518778 3.290236 -2.555899 ESP Fit Center 6586 is at 2.963907 3.290236 -2.555899 ESP Fit Center 6587 is at 2.663716 3.707409 -2.654805 ESP Fit Center 6588 is at 2.452529 4.073195 -2.654805 ESP Fit Center 6589 is at 2.030156 4.073195 -2.654805 ESP Fit Center 6590 is at 1.818970 3.707409 -2.654805 ESP Fit Center 6591 is at 2.030156 3.341624 -2.654805 ESP Fit Center 6592 is at 2.452529 3.341624 -2.654805 ESP Fit Center 6593 is at 2.241343 3.707409 -2.688046 ESP Fit Center 6594 is at 3.304451 1.552984 2.234113 ESP Fit Center 6595 is at 3.719230 1.552984 2.199743 ESP Fit Center 6596 is at 3.511840 1.912192 2.199743 ESP Fit Center 6597 is at 3.097062 1.193775 2.199743 ESP Fit Center 6598 is at 3.511840 1.193775 2.199743 ESP Fit Center 6599 is at 4.122694 1.552984 2.097572 ESP Fit Center 6600 is at 4.013070 1.962105 2.097572 ESP Fit Center 6601 is at 3.713572 2.261603 2.097572 ESP Fit Center 6602 is at 4.013070 1.143863 2.097572 ESP Fit Center 6603 is at 4.503839 1.552984 1.930386 ESP Fit Center 6604 is at 4.431507 1.963199 1.930386 ESP Fit Center 6605 is at 4.223235 2.323935 1.930386 ESP Fit Center 6606 is at 3.904145 2.591684 1.930386 ESP Fit Center 6607 is at 4.431507 1.142769 1.930386 ESP Fit Center 6608 is at 4.852267 1.552984 1.702747 ESP Fit Center 6609 is at 4.794870 1.970580 1.702747 ESP Fit Center 6610 is at 4.626935 2.357204 1.702747 ESP Fit Center 6611 is at 4.360918 2.684183 1.702747 ESP Fit Center 6612 is at 5.108500 1.980551 1.420862 ESP Fit Center 6613 is at 4.961268 2.385068 1.420862 ESP Fit Center 6614 is at 4.724716 2.744728 1.420862 ESP Fit Center 6615 is at 5.370926 1.977655 1.092422 ESP Fit Center 6616 is at 5.243139 2.384940 1.092422 ESP Fit Center 6617 is at 5.035983 2.758165 1.092422 ESP Fit Center 6618 is at 4.757937 3.082050 1.092422 ESP Fit Center 6619 is at 5.572906 1.977032 0.726385 ESP Fit Center 6620 is at 5.456363 2.386639 0.726385 ESP Fit Center 6621 is at 5.266539 2.767857 0.726385 ESP Fit Center 6622 is at 5.009898 3.107704 0.726385 ESP Fit Center 6623 is at 5.710227 1.977187 0.332736 ESP Fit Center 6624 is at 5.600016 2.388501 0.332736 ESP Fit Center 6625 is at 5.420055 2.774428 0.332736 ESP Fit Center 6626 is at 5.175812 3.123242 0.332736 ESP Fit Center 6627 is at 5.779720 1.977411 -0.077788 ESP Fit Center 6628 is at 5.672387 2.389629 -0.077788 ESP Fit Center 6629 is at 5.496933 2.777777 -0.077788 ESP Fit Center 6630 is at 5.258405 3.130691 -0.077788 ESP Fit Center 6631 is at 5.672387 2.389629 -0.493987 ESP Fit Center 6632 is at 5.496933 2.777777 -0.493987 ESP Fit Center 6633 is at 5.258405 3.130691 -0.493987 ESP Fit Center 6634 is at 5.600016 2.388501 -0.904511 ESP Fit Center 6635 is at 5.420055 2.774428 -0.904511 ESP Fit Center 6636 is at 5.175812 3.123242 -0.904511 ESP Fit Center 6637 is at 5.456363 2.386639 -1.298160 ESP Fit Center 6638 is at 5.266539 2.767857 -1.298160 ESP Fit Center 6639 is at 5.009898 3.107704 -1.298160 ESP Fit Center 6640 is at 5.243139 2.384940 -1.664197 ESP Fit Center 6641 is at 5.035983 2.758165 -1.664197 ESP Fit Center 6642 is at 4.757937 3.082050 -1.664197 ESP Fit Center 6643 is at 4.420385 3.343334 -1.664197 ESP Fit Center 6644 is at 4.961268 2.385068 -1.992637 ESP Fit Center 6645 is at 4.724716 2.744728 -1.992637 ESP Fit Center 6646 is at 4.411598 3.040140 -1.992637 ESP Fit Center 6647 is at 4.038793 3.255379 -1.992637 ESP Fit Center 6648 is at 4.794870 1.970580 -2.274522 ESP Fit Center 6649 is at 4.626935 2.357204 -2.274522 ESP Fit Center 6650 is at 4.360918 2.684183 -2.274522 ESP Fit Center 6651 is at 4.016547 2.927267 -2.274522 ESP Fit Center 6652 is at 3.619364 3.068426 -2.274522 ESP Fit Center 6653 is at 4.431507 1.963199 -2.502161 ESP Fit Center 6654 is at 4.223235 2.323935 -2.502161 ESP Fit Center 6655 is at 3.904145 2.591684 -2.502161 ESP Fit Center 6656 is at 3.512723 2.734150 -2.502161 ESP Fit Center 6657 is at 4.122694 1.552984 -2.669347 ESP Fit Center 6658 is at 4.013070 1.962105 -2.669347 ESP Fit Center 6659 is at 3.713572 2.261603 -2.669347 ESP Fit Center 6660 is at 3.304451 2.371227 -2.669347 ESP Fit Center 6661 is at 3.719230 1.552984 -2.771518 ESP Fit Center 6662 is at 3.511840 1.912192 -2.771518 ESP Fit Center 6663 is at 3.097062 1.912192 -2.771518 ESP Fit Center 6664 is at 2.889673 1.552984 -2.771518 ESP Fit Center 6665 is at 3.304451 1.552984 -2.805887 ESP Fit Center 6666 is at 3.930157 4.529158 1.968901 ESP Fit Center 6667 is at 4.414335 4.115860 1.769296 ESP Fit Center 6668 is at 4.341964 4.526295 1.769296 ESP Fit Center 6669 is at 4.133581 4.887226 1.769296 ESP Fit Center 6670 is at 3.814319 5.155118 1.769296 ESP Fit Center 6671 is at 4.341964 3.705425 1.769296 ESP Fit Center 6672 is at 4.741654 4.115860 1.500672 ESP Fit Center 6673 is at 4.685016 4.527934 1.500672 ESP Fit Center 6674 is at 4.519301 4.909447 1.500672 ESP Fit Center 6675 is at 4.256801 5.232103 1.500672 ESP Fit Center 6676 is at 3.916984 5.471972 1.500672 ESP Fit Center 6677 is at 3.525052 5.611265 1.500672 ESP Fit Center 6678 is at 4.519301 3.322273 1.500672 ESP Fit Center 6679 is at 4.685016 3.703786 1.500672 ESP Fit Center 6680 is at 5.010278 4.115860 1.173353 ESP Fit Center 6681 is at 4.961867 4.530040 1.173353 ESP Fit Center 6682 is at 4.819245 4.921892 1.173353 ESP Fit Center 6683 is at 4.590100 5.270290 1.173353 ESP Fit Center 6684 is at 4.286785 5.556453 1.173353 ESP Fit Center 6685 is at 3.925652 5.764953 1.173353 ESP Fit Center 6686 is at 3.526171 5.884550 1.173353 ESP Fit Center 6687 is at 4.819245 3.309828 1.173353 ESP Fit Center 6688 is at 4.961867 3.701680 1.173353 ESP Fit Center 6689 is at 5.209883 4.115860 0.799918 ESP Fit Center 6690 is at 5.166275 4.530765 0.799918 ESP Fit Center 6691 is at 5.037356 4.927536 0.799918 ESP Fit Center 6692 is at 4.828761 5.288833 0.799918 ESP Fit Center 6693 is at 4.549607 5.598865 0.799918 ESP Fit Center 6694 is at 4.212093 5.844083 0.799918 ESP Fit Center 6695 is at 3.830971 6.013769 0.799918 ESP Fit Center 6696 is at 3.422898 6.100508 0.799918 ESP Fit Center 6697 is at 5.037356 3.304185 0.799918 ESP Fit Center 6698 is at 5.166275 3.700956 0.799918 ESP Fit Center 6699 is at 5.332800 4.115860 0.394716 ESP Fit Center 6700 is at 5.292093 4.529158 0.394716 ESP Fit Center 6701 is at 5.171539 4.926574 0.394716 ESP Fit Center 6702 is at 4.975769 5.292834 0.394716 ESP Fit Center 6703 is at 4.712306 5.613863 0.394716 ESP Fit Center 6704 is at 4.391277 5.877325 0.394716 ESP Fit Center 6705 is at 4.025017 6.073095 0.394716 ESP Fit Center 6706 is at 3.627601 6.193650 0.394716 ESP Fit Center 6707 is at 5.171539 3.305147 0.394716 ESP Fit Center 6708 is at 5.292093 3.702562 0.394716 ESP Fit Center 6709 is at 5.374303 4.115860 -0.026679 ESP Fit Center 6710 is at 5.335269 4.524643 -0.026679 ESP Fit Center 6711 is at 5.219578 4.918651 -0.026679 ESP Fit Center 6712 is at 5.031411 5.283644 -0.026679 ESP Fit Center 6713 is at 4.777569 5.606431 -0.026679 ESP Fit Center 6714 is at 4.467226 5.875344 -0.026679 ESP Fit Center 6715 is at 4.111600 6.080665 -0.026679 ESP Fit Center 6716 is at 3.723543 6.214973 -0.026679 ESP Fit Center 6717 is at 5.219578 3.313069 -0.026679 ESP Fit Center 6718 is at 5.335269 3.707078 -0.026679 ESP Fit Center 6719 is at 5.332800 4.115860 -0.448074 ESP Fit Center 6720 is at 5.292093 4.529158 -0.448074 ESP Fit Center 6721 is at 5.171539 4.926574 -0.448074 ESP Fit Center 6722 is at 4.975769 5.292834 -0.448074 ESP Fit Center 6723 is at 4.712306 5.613863 -0.448074 ESP Fit Center 6724 is at 4.391277 5.877325 -0.448074 ESP Fit Center 6725 is at 4.025017 6.073095 -0.448074 ESP Fit Center 6726 is at 3.627601 6.193650 -0.448074 ESP Fit Center 6727 is at 5.171539 3.305147 -0.448074 ESP Fit Center 6728 is at 5.292093 3.702562 -0.448074 ESP Fit Center 6729 is at 5.209883 4.115860 -0.853275 ESP Fit Center 6730 is at 5.166275 4.530765 -0.853275 ESP Fit Center 6731 is at 5.037356 4.927536 -0.853275 ESP Fit Center 6732 is at 4.828761 5.288833 -0.853275 ESP Fit Center 6733 is at 4.549607 5.598865 -0.853275 ESP Fit Center 6734 is at 4.212093 5.844083 -0.853275 ESP Fit Center 6735 is at 3.830971 6.013769 -0.853275 ESP Fit Center 6736 is at 3.422898 6.100508 -0.853275 ESP Fit Center 6737 is at 5.037356 3.304185 -0.853275 ESP Fit Center 6738 is at 5.166275 3.700956 -0.853275 ESP Fit Center 6739 is at 5.010278 4.115860 -1.226710 ESP Fit Center 6740 is at 4.961867 4.530040 -1.226710 ESP Fit Center 6741 is at 4.819245 4.921892 -1.226710 ESP Fit Center 6742 is at 4.590100 5.270290 -1.226710 ESP Fit Center 6743 is at 4.286785 5.556453 -1.226710 ESP Fit Center 6744 is at 3.925652 5.764953 -1.226710 ESP Fit Center 6745 is at 3.526171 5.884550 -1.226710 ESP Fit Center 6746 is at 4.961867 3.701680 -1.226710 ESP Fit Center 6747 is at 4.741654 4.115860 -1.554029 ESP Fit Center 6748 is at 4.685016 4.527934 -1.554029 ESP Fit Center 6749 is at 4.519301 4.909447 -1.554029 ESP Fit Center 6750 is at 4.256801 5.232103 -1.554029 ESP Fit Center 6751 is at 3.916984 5.471972 -1.554029 ESP Fit Center 6752 is at 3.525052 5.611265 -1.554029 ESP Fit Center 6753 is at 4.685016 3.703786 -1.554029 ESP Fit Center 6754 is at 4.414335 4.115860 -1.822653 ESP Fit Center 6755 is at 4.341964 4.526295 -1.822653 ESP Fit Center 6756 is at 4.133581 4.887226 -1.822653 ESP Fit Center 6757 is at 3.814319 5.155118 -1.822653 ESP Fit Center 6758 is at 3.422687 5.297661 -1.822653 ESP Fit Center 6759 is at 4.341964 3.705425 -1.822653 ESP Fit Center 6760 is at 4.040900 4.115860 -2.022258 ESP Fit Center 6761 is at 3.930157 4.529158 -2.022258 ESP Fit Center 6762 is at 3.627601 4.831714 -2.022258 ESP Fit Center 6763 is at 3.976384 0.570157 2.118591 ESP Fit Center 6764 is at 3.670993 0.875549 2.118591 ESP Fit Center 6765 is at 3.866707 1.214536 -2.854979 ESP Fit Center 6766 is at 3.466673 1.360136 -2.854979 ESP Fit Center 6767 is at 7.325913 -0.461760 -0.148700 ESP Fit Center 6768 is at 6.544838 1.423923 -0.148700 ESP Fit Center 6769 is at 6.226636 1.695693 -0.148700 ESP Fit Center 6770 is at 5.869838 1.914339 -0.148700 ESP Fit Center 6771 is at 7.195393 -1.285834 -0.148700 ESP Fit Center 6772 is at 7.293081 -0.878933 -0.148700 ESP Fit Center 6773 is at 7.359155 -0.461760 -0.571073 ESP Fit Center 6774 is at 7.327512 -0.049607 -0.571073 ESP Fit Center 6775 is at 7.233325 0.352886 -0.571073 ESP Fit Center 6776 is at 7.078802 0.736284 -0.571073 ESP Fit Center 6777 is at 6.867564 1.091601 -0.571073 ESP Fit Center 6778 is at 6.604563 1.410508 -0.571073 ESP Fit Center 6779 is at 6.295963 1.685531 -0.571073 ESP Fit Center 6780 is at 5.948998 1.910223 -0.571073 ESP Fit Center 6781 is at 7.233325 -1.276405 -0.571073 ESP Fit Center 6782 is at 7.327512 -0.873913 -0.571073 ESP Fit Center 6783 is at 7.325913 -0.461760 -0.993446 ESP Fit Center 6784 is at 7.293081 -0.044587 -0.993446 ESP Fit Center 6785 is at 7.195393 -1.285834 -0.993446 ESP Fit Center 6786 is at 7.293081 -0.878933 -0.993446 ESP Fit Center 6787 is at 7.191985 -0.884414 -1.405419 ESP Fit Center 6788 is at 1.865897 -2.029377 -1.778668 ESP Fit Center 6789 is at 1.341307 -1.555147 -2.183869 ESP Fit Center 6790 is at 1.678821 -1.800365 -2.183869 ESP Fit Center 6791 is at 2.059943 -1.970051 -2.183869 ESP Fit Center 6792 is at 1.176096 -1.059046 -2.557305 ESP Fit Center 6793 is at 1.444138 -1.378486 -2.557305 ESP Fit Center 6794 is at 1.778624 -1.627501 -2.557305 ESP Fit Center 6795 is at 2.161520 -1.792667 -2.557305 ESP Fit Center 6796 is at 2.987360 1.423263 -2.884624 ESP Fit Center 6797 is at 2.572381 1.451648 -2.884624 ESP Fit Center 6798 is at 2.165132 1.367021 -2.884624 ESP Fit Center 6799 is at 1.795818 1.175657 -2.884624 ESP Fit Center 6800 is at 1.491828 0.891751 -2.884624 ESP Fit Center 6801 is at 1.275708 0.536356 -2.884624 ESP Fit Center 6802 is at 1.163486 0.135832 -2.884624 ESP Fit Center 6803 is at 1.163486 -0.280116 -2.884624 ESP Fit Center 6804 is at 1.275708 -0.680640 -2.884624 ESP Fit Center 6805 is at 1.491828 -1.036035 -2.884624 ESP Fit Center 6806 is at 1.795818 -1.319942 -2.884624 ESP Fit Center 6807 is at 2.165132 -1.511305 -2.884624 ESP Fit Center 6808 is at 2.572381 -1.595932 -2.884624 ESP Fit Center 6809 is at 3.804272 0.338293 -3.153248 ESP Fit Center 6810 is at 3.595888 0.699223 -3.153248 ESP Fit Center 6811 is at 3.276627 0.967116 -3.153248 ESP Fit Center 6812 is at 2.884994 1.109658 -3.153248 ESP Fit Center 6813 is at 2.468228 1.109658 -3.153248 ESP Fit Center 6814 is at 2.076595 0.967116 -3.153248 ESP Fit Center 6815 is at 1.757333 0.699223 -3.153248 ESP Fit Center 6816 is at 1.548950 0.338293 -3.153248 ESP Fit Center 6817 is at 1.476579 -0.072142 -3.153248 ESP Fit Center 6818 is at 1.548950 -0.482577 -3.153248 ESP Fit Center 6819 is at 1.757333 -0.843508 -3.153248 ESP Fit Center 6820 is at 2.076595 -1.111400 -3.153248 ESP Fit Center 6821 is at 2.468228 -1.253943 -3.153248 ESP Fit Center 6822 is at 2.884994 -1.253943 -3.153248 ESP Fit Center 6823 is at 3.276627 -1.111400 -3.153248 ESP Fit Center 6824 is at 3.595888 -0.843508 -3.153248 ESP Fit Center 6825 is at 3.804272 -0.482577 -3.153248 ESP Fit Center 6826 is at 3.503207 -0.072142 -3.352853 ESP Fit Center 6827 is at 3.392464 0.341156 -3.352853 ESP Fit Center 6828 is at 3.089909 0.643711 -3.352853 ESP Fit Center 6829 is at 2.676611 0.754454 -3.352853 ESP Fit Center 6830 is at 2.263313 0.643711 -3.352853 ESP Fit Center 6831 is at 1.960758 0.341156 -3.352853 ESP Fit Center 6832 is at 1.850015 -0.072142 -3.352853 ESP Fit Center 6833 is at 1.960758 -0.485440 -3.352853 ESP Fit Center 6834 is at 2.263313 -0.787995 -3.352853 ESP Fit Center 6835 is at 2.676611 -0.898738 -3.352853 ESP Fit Center 6836 is at 3.089909 -0.787995 -3.352853 ESP Fit Center 6837 is at 3.392464 -0.485440 -3.352853 ESP Fit Center 6838 is at 3.098006 -0.072142 -3.475769 ESP Fit Center 6839 is at 2.887308 0.292797 -3.475769 ESP Fit Center 6840 is at 2.465913 0.292797 -3.475769 ESP Fit Center 6841 is at 2.255216 -0.072142 -3.475769 ESP Fit Center 6842 is at 2.465913 -0.437081 -3.475769 ESP Fit Center 6843 is at 2.887308 -0.437081 -3.475769 ESP Fit Center 6844 is at 2.676611 -0.072142 -3.517273 ESP Fit Center 6845 is at 2.545937 0.077797 2.542868 ESP Fit Center 6846 is at 3.169932 0.428712 2.419952 ESP Fit Center 6847 is at 2.756634 0.539455 2.419952 ESP Fit Center 6848 is at 2.343336 0.428712 2.419952 ESP Fit Center 6849 is at 2.040781 0.126156 2.419952 ESP Fit Center 6850 is at 1.930038 -0.287142 2.419952 ESP Fit Center 6851 is at 3.675912 0.484224 2.220347 ESP Fit Center 6852 is at 3.356650 0.752116 2.220347 ESP Fit Center 6853 is at 2.965018 0.894659 2.220347 ESP Fit Center 6854 is at 2.548251 0.894659 2.220347 ESP Fit Center 6855 is at 2.156618 0.752116 2.220347 ESP Fit Center 6856 is at 1.837357 0.484224 2.220347 ESP Fit Center 6857 is at 1.556603 -0.287142 2.220347 ESP Fit Center 6858 is at 1.628973 -0.697577 2.220347 ESP Fit Center 6859 is at 6.952760 -1.909050 0.487622 ESP Fit Center 6860 is at 6.916212 -2.326799 0.487622 ESP Fit Center 6861 is at 7.114895 -1.909050 0.096194 ESP Fit Center 6862 is at 7.079873 -1.486396 0.096194 ESP Fit Center 6863 is at 6.975762 -2.742831 0.096194 ESP Fit Center 6864 is at 7.079873 -2.331705 0.096194 ESP Fit Center 6865 is at 7.213801 -1.909050 -0.315779 ESP Fit Center 6866 is at 7.180969 -1.491877 -0.315779 ESP Fit Center 6867 is at 6.923142 -3.119733 -0.315779 ESP Fit Center 6868 is at 7.083281 -2.733124 -0.315779 ESP Fit Center 6869 is at 7.180969 -2.326223 -0.315779 ESP Fit Center 6870 is at 7.247043 -1.909050 -0.738152 ESP Fit Center 6871 is at 7.215400 -1.496897 -0.738152 ESP Fit Center 6872 is at 6.755452 -3.462411 -0.738152 ESP Fit Center 6873 is at 6.966690 -3.107094 -0.738152 ESP Fit Center 6874 is at 7.121213 -2.723696 -0.738152 ESP Fit Center 6875 is at 7.215400 -2.321203 -0.738152 ESP Fit Center 6876 is at 7.213801 -1.909050 -1.160525 ESP Fit Center 6877 is at 7.180969 -1.491877 -1.160525 ESP Fit Center 6878 is at 1.913116 -2.326223 -1.160525 ESP Fit Center 6879 is at 6.704496 -3.476532 -1.160525 ESP Fit Center 6880 is at 6.923142 -3.119733 -1.160525 ESP Fit Center 6881 is at 7.083281 -2.733124 -1.160525 ESP Fit Center 6882 is at 7.180969 -2.326223 -1.160525 ESP Fit Center 6883 is at 7.114895 -1.909050 -1.572498 ESP Fit Center 6884 is at 7.079873 -1.486396 -1.572498 ESP Fit Center 6885 is at 2.014212 -2.331705 -1.572498 ESP Fit Center 6886 is at 2.118323 -2.742831 -1.572498 ESP Fit Center 6887 is at 2.288684 -3.131213 -1.572498 ESP Fit Center 6888 is at 6.805402 -3.131213 -1.572498 ESP Fit Center 6889 is at 6.975762 -2.742831 -1.572498 ESP Fit Center 6890 is at 7.079873 -2.331705 -1.572498 ESP Fit Center 6891 is at 6.952760 -1.909050 -1.963926 ESP Fit Center 6892 is at 6.916212 -1.491302 -1.963926 ESP Fit Center 6893 is at 2.177873 -2.326799 -1.963926 ESP Fit Center 6894 is at 2.286408 -2.731854 -1.963926 ESP Fit Center 6895 is at 2.463630 -3.111909 -1.963926 ESP Fit Center 6896 is at 2.704156 -3.455416 -1.963926 ESP Fit Center 6897 is at 6.916212 -2.326799 -1.963926 ESP Fit Center 6898 is at 6.691915 -1.495660 -2.325172 ESP Fit Center 6899 is at 2.372588 -2.116685 -2.325172 ESP Fit Center 6900 is at 2.451178 -2.524452 -2.325172 ESP Fit Center 6901 is at 2.605519 -2.909975 -2.325172 ESP Fit Center 6902 is at 2.830031 -3.259323 -2.325172 ESP Fit Center 6903 is at 3.116600 -3.559869 -2.325172 ESP Fit Center 6904 is at 2.637854 -1.909050 -2.647340 ESP Fit Center 6905 is at 2.685722 -2.333885 -2.647340 ESP Fit Center 6906 is at 2.826924 -2.737416 -2.647340 ESP Fit Center 6907 is at 2.960023 -1.909050 -2.922498 ESP Fit Center 6908 is at 3.014099 -2.319801 -2.922498 ESP Fit Center 6909 is at 3.934156 -0.847498 -3.143870 ESP Fit Center 6910 is at 3.608045 -1.121138 -3.143870 ESP Fit Center 6911 is at 3.395192 -1.489811 -3.143870 ESP Fit Center 6912 is at 5.632227 -0.244041 2.472705 ESP Fit Center 6913 is at 5.421529 0.120898 2.472705 ESP Fit Center 6914 is at 5.000134 0.120898 2.472705 ESP Fit Center 6915 is at 6.037428 -0.244041 2.349789 ESP Fit Center 6916 is at 5.926685 0.169257 2.349789 ESP Fit Center 6917 is at 5.624130 0.471813 2.349789 ESP Fit Center 6918 is at 5.210832 0.582555 2.349789 ESP Fit Center 6919 is at 4.797534 0.471813 2.349789 ESP Fit Center 6920 is at 5.926685 -0.657339 2.349789 ESP Fit Center 6921 is at 6.410864 -0.244041 2.150184 ESP Fit Center 6922 is at 6.338493 0.166394 2.150184 ESP Fit Center 6923 is at 6.130110 0.527325 2.150184 ESP Fit Center 6924 is at 5.810848 0.795217 2.150184 ESP Fit Center 6925 is at 5.419215 0.937760 2.150184 ESP Fit Center 6926 is at 5.002449 0.937760 2.150184 ESP Fit Center 6927 is at 4.610816 0.795217 2.150184 ESP Fit Center 6928 is at 4.291554 0.527325 2.150184 ESP Fit Center 6929 is at 6.338493 -0.654476 2.150184 ESP Fit Center 6930 is at 6.738183 -0.244041 1.881560 ESP Fit Center 6931 is at 6.681544 0.168034 1.881560 ESP Fit Center 6932 is at 6.515830 0.549546 1.881560 ESP Fit Center 6933 is at 6.253330 0.872202 1.881560 ESP Fit Center 6934 is at 5.913513 1.112071 1.881560 ESP Fit Center 6935 is at 5.521581 1.251364 1.881560 ESP Fit Center 6936 is at 5.106602 1.279749 1.881560 ESP Fit Center 6937 is at 4.699353 1.195122 1.881560 ESP Fit Center 6938 is at 6.515830 -1.037628 1.881560 ESP Fit Center 6939 is at 6.681544 -0.656115 1.881560 ESP Fit Center 6940 is at 7.006806 -0.244041 1.554241 ESP Fit Center 6941 is at 6.958396 0.170139 1.554241 ESP Fit Center 6942 is at 6.815773 0.561991 1.554241 ESP Fit Center 6943 is at 6.586628 0.910389 1.554241 ESP Fit Center 6944 is at 6.283313 1.196552 1.554241 ESP Fit Center 6945 is at 5.922181 1.405052 1.554241 ESP Fit Center 6946 is at 5.522700 1.524649 1.554241 ESP Fit Center 6947 is at 5.106405 1.548895 1.554241 ESP Fit Center 6948 is at 6.586628 -1.398471 1.554241 ESP Fit Center 6949 is at 6.815773 -1.050073 1.554241 ESP Fit Center 6950 is at 6.958396 -0.658221 1.554241 ESP Fit Center 6951 is at 7.206412 -0.244041 1.180805 ESP Fit Center 6952 is at 7.162804 0.170864 1.180805 ESP Fit Center 6953 is at 7.033885 0.567635 1.180805 ESP Fit Center 6954 is at 6.825290 0.928932 1.180805 ESP Fit Center 6955 is at 6.546135 1.238964 1.180805 ESP Fit Center 6956 is at 6.208622 1.484182 1.180805 ESP Fit Center 6957 is at 5.827500 1.653868 1.180805 ESP Fit Center 6958 is at 5.419427 1.740607 1.180805 ESP Fit Center 6959 is at 6.825290 -1.417013 1.180805 ESP Fit Center 6960 is at 7.033885 -1.055716 1.180805 ESP Fit Center 6961 is at 7.162804 -0.658945 1.180805 ESP Fit Center 6962 is at 7.329328 -0.244041 0.775604 ESP Fit Center 6963 is at 7.288622 0.169257 0.775604 ESP Fit Center 6964 is at 7.168067 0.566673 0.775604 ESP Fit Center 6965 is at 6.972297 0.932933 0.775604 ESP Fit Center 6966 is at 6.708835 1.253962 0.775604 ESP Fit Center 6967 is at 6.387805 1.517424 0.775604 ESP Fit Center 6968 is at 6.021545 1.713195 0.775604 ESP Fit Center 6969 is at 5.624130 1.833749 0.775604 ESP Fit Center 6970 is at 6.972297 -1.421014 0.775604 ESP Fit Center 6971 is at 7.168067 -1.054754 0.775604 ESP Fit Center 6972 is at 7.288622 -0.657339 0.775604 ESP Fit Center 6973 is at 7.370832 -0.244041 0.354209 ESP Fit Center 6974 is at 7.331798 0.164742 0.354209 ESP Fit Center 6975 is at 7.216107 0.558750 0.354209 ESP Fit Center 6976 is at 7.027940 0.923743 0.354209 ESP Fit Center 6977 is at 6.774097 1.246530 0.354209 ESP Fit Center 6978 is at 6.463755 1.515443 0.354209 ESP Fit Center 6979 is at 6.108128 1.720764 0.354209 ESP Fit Center 6980 is at 7.027940 -1.411825 0.354209 ESP Fit Center 6981 is at 7.216107 -1.046832 0.354209 ESP Fit Center 6982 is at 7.331798 -0.652823 0.354209 ESP Fit Center 6983 is at 7.329328 -0.244041 -0.067186 ESP Fit Center 6984 is at 7.288622 0.169257 -0.067186 ESP Fit Center 6985 is at 7.168067 0.566673 -0.067186 ESP Fit Center 6986 is at 6.972297 0.932933 -0.067186 ESP Fit Center 6987 is at 6.708835 1.253962 -0.067186 ESP Fit Center 6988 is at 7.292973 -0.023766 -1.018780 ESP Fit Center 6989 is at 7.252266 0.389532 -1.018780 ESP Fit Center 6990 is at 7.131712 0.786947 -1.018780 ESP Fit Center 6991 is at 6.935942 1.153207 -1.018780 ESP Fit Center 6992 is at 6.672480 1.474237 -1.018780 ESP Fit Center 6993 is at 6.351450 1.737699 -1.018780 ESP Fit Center 6994 is at 5.985190 1.933469 -1.018780 ESP Fit Center 6995 is at 7.334477 -0.023766 -1.440175 ESP Fit Center 6996 is at 7.295443 0.385017 -1.440175 ESP Fit Center 6997 is at 7.179751 0.779025 -1.440175 ESP Fit Center 6998 is at 6.991584 1.144018 -1.440175 ESP Fit Center 6999 is at 6.737742 1.466805 -1.440175 ESP Fit Center 7000 is at 6.427399 1.735718 -1.440175 ESP Fit Center 7001 is at 6.071773 1.941039 -1.440175 ESP Fit Center 7002 is at 5.683716 2.075347 -1.440175 ESP Fit Center 7003 is at 7.295443 -0.432549 -1.440175 ESP Fit Center 7004 is at 7.292973 -0.023766 -1.861570 ESP Fit Center 7005 is at 7.252266 0.389532 -1.861570 ESP Fit Center 7006 is at 7.131712 0.786947 -1.861570 ESP Fit Center 7007 is at 6.935942 1.153207 -1.861570 ESP Fit Center 7008 is at 6.672480 1.474237 -1.861570 ESP Fit Center 7009 is at 6.351450 1.737699 -1.861570 ESP Fit Center 7010 is at 5.985190 1.933469 -1.861570 ESP Fit Center 7011 is at 5.587775 2.054024 -1.861570 ESP Fit Center 7012 is at 6.935942 -1.200739 -1.861570 ESP Fit Center 7013 is at 7.131712 -0.834479 -1.861570 ESP Fit Center 7014 is at 7.252266 -0.437064 -1.861570 ESP Fit Center 7015 is at 7.170056 -0.023766 -2.266771 ESP Fit Center 7016 is at 7.126448 0.391138 -2.266771 ESP Fit Center 7017 is at 6.997529 0.787909 -2.266771 ESP Fit Center 7018 is at 6.788935 1.149206 -2.266771 ESP Fit Center 7019 is at 6.509780 1.459239 -2.266771 ESP Fit Center 7020 is at 6.172266 1.704457 -2.266771 ESP Fit Center 7021 is at 5.791145 1.874143 -2.266771 ESP Fit Center 7022 is at 5.383071 1.960882 -2.266771 ESP Fit Center 7023 is at 4.965882 1.960882 -2.266771 ESP Fit Center 7024 is at 6.788935 -1.196738 -2.266771 ESP Fit Center 7025 is at 6.997529 -0.835441 -2.266771 ESP Fit Center 7026 is at 7.126448 -0.438670 -2.266771 ESP Fit Center 7027 is at 6.970451 -0.023766 -2.640207 ESP Fit Center 7028 is at 6.922040 0.390414 -2.640207 ESP Fit Center 7029 is at 6.779418 0.782266 -2.640207 ESP Fit Center 7030 is at 6.550273 1.130664 -2.640207 ESP Fit Center 7031 is at 6.246958 1.416827 -2.640207 ESP Fit Center 7032 is at 5.885826 1.625327 -2.640207 ESP Fit Center 7033 is at 5.486344 1.744923 -2.640207 ESP Fit Center 7034 is at 5.070050 1.769170 -2.640207 ESP Fit Center 7035 is at 4.659385 1.696759 -2.640207 ESP Fit Center 7036 is at 4.276489 1.531593 -2.640207 ESP Fit Center 7037 is at 6.550273 -1.178196 -2.640207 ESP Fit Center 7038 is at 6.779418 -0.829798 -2.640207 ESP Fit Center 7039 is at 6.922040 -0.437946 -2.640207 ESP Fit Center 7040 is at 6.701827 -0.023766 -2.967526 ESP Fit Center 7041 is at 6.645189 0.388308 -2.967526 ESP Fit Center 7042 is at 6.479475 0.769821 -2.967526 ESP Fit Center 7043 is at 6.216975 1.092477 -2.967526 ESP Fit Center 7044 is at 5.877157 1.332346 -2.967526 ESP Fit Center 7045 is at 5.485225 1.471639 -2.967526 ESP Fit Center 7046 is at 5.070246 1.500024 -2.967526 ESP Fit Center 7047 is at 4.662998 1.415397 -2.967526 ESP Fit Center 7048 is at 4.293683 1.224034 -2.967526 ESP Fit Center 7049 is at 3.989693 0.940127 -2.967526 ESP Fit Center 7050 is at 6.216975 -1.140009 -2.967526 ESP Fit Center 7051 is at 6.479475 -0.817353 -2.967526 ESP Fit Center 7052 is at 6.645189 -0.435840 -2.967526 ESP Fit Center 7053 is at 6.374508 -0.023766 -3.236149 ESP Fit Center 7054 is at 6.302137 0.386669 -3.236149 ESP Fit Center 7055 is at 6.093754 0.747600 -3.236149 ESP Fit Center 7056 is at 5.774492 1.015492 -3.236149 ESP Fit Center 7057 is at 5.382860 1.158035 -3.236149 ESP Fit Center 7058 is at 4.966093 1.158035 -3.236149 ESP Fit Center 7059 is at 4.574461 1.015492 -3.236149 ESP Fit Center 7060 is at 4.255199 0.747600 -3.236149 ESP Fit Center 7061 is at 4.046816 0.386669 -3.236149 ESP Fit Center 7062 is at 3.974445 -0.023766 -3.236149 ESP Fit Center 7063 is at 4.046816 -0.434201 -3.236149 ESP Fit Center 7064 is at 4.255199 -0.795131 -3.236149 ESP Fit Center 7065 is at 5.774492 -1.063024 -3.236149 ESP Fit Center 7066 is at 6.093754 -0.795131 -3.236149 ESP Fit Center 7067 is at 6.302137 -0.434201 -3.236149 ESP Fit Center 7068 is at 6.001073 -0.023766 -3.435755 ESP Fit Center 7069 is at 5.890330 0.389532 -3.435755 ESP Fit Center 7070 is at 5.587775 0.692087 -3.435755 ESP Fit Center 7071 is at 5.174477 0.802830 -3.435755 ESP Fit Center 7072 is at 4.761178 0.692087 -3.435755 ESP Fit Center 7073 is at 4.458623 0.389532 -3.435755 ESP Fit Center 7074 is at 4.347880 -0.023766 -3.435755 ESP Fit Center 7075 is at 4.458623 -0.437064 -3.435755 ESP Fit Center 7076 is at 4.761178 -0.739619 -3.435755 ESP Fit Center 7077 is at 5.174477 -0.850362 -3.435755 ESP Fit Center 7078 is at 5.587775 -0.739619 -3.435755 ESP Fit Center 7079 is at 5.890330 -0.437064 -3.435755 ESP Fit Center 7080 is at 5.595872 -0.023766 -3.558671 ESP Fit Center 7081 is at 5.385174 0.341173 -3.558671 ESP Fit Center 7082 is at 4.963779 0.341173 -3.558671 ESP Fit Center 7083 is at 4.753081 -0.023766 -3.558671 ESP Fit Center 7084 is at 4.963779 -0.388705 -3.558671 ESP Fit Center 7085 is at 5.385174 -0.388705 -3.558671 ESP Fit Center 7086 is at 5.174477 -0.023766 -3.600175 ESP Fit Center 7087 is at 6.587794 -3.474606 -1.619564 ESP Fit Center 7088 is at 6.889182 -2.306821 -2.040959 ESP Fit Center 7089 is at 6.268689 -3.804824 -2.040959 ESP Fit Center 7090 is at 6.532151 -3.483795 -2.040959 ESP Fit Center 7091 is at 6.727921 -3.117535 -2.040959 ESP Fit Center 7092 is at 6.848476 -2.720119 -2.040959 ESP Fit Center 7093 is at 6.766266 -2.306821 -2.446160 ESP Fit Center 7094 is at 6.722658 -1.891917 -2.446160 ESP Fit Center 7095 is at 3.156228 -3.479794 -2.446160 ESP Fit Center 7096 is at 3.435383 -3.789826 -2.446160 ESP Fit Center 7097 is at 5.768476 -4.035044 -2.446160 ESP Fit Center 7098 is at 6.105990 -3.789826 -2.446160 ESP Fit Center 7099 is at 6.385144 -3.479794 -2.446160 ESP Fit Center 7100 is at 6.593739 -3.118497 -2.446160 ESP Fit Center 7101 is at 6.722658 -2.721726 -2.446160 ESP Fit Center 7102 is at 6.566660 -2.306821 -2.819596 ESP Fit Center 7103 is at 6.518250 -1.892641 -2.819596 ESP Fit Center 7104 is at 6.375627 -1.500790 -2.819596 ESP Fit Center 7105 is at 3.083022 -2.921081 -2.819596 ESP Fit Center 7106 is at 3.270171 -3.293725 -2.819596 ESP Fit Center 7107 is at 3.538214 -3.613166 -2.819596 ESP Fit Center 7108 is at 3.872699 -3.862181 -2.819596 ESP Fit Center 7109 is at 4.255595 -4.027346 -2.819596 ESP Fit Center 7110 is at 4.666259 -4.099757 -2.819596 ESP Fit Center 7111 is at 5.082554 -4.075511 -2.819596 ESP Fit Center 7112 is at 5.482035 -3.955914 -2.819596 ESP Fit Center 7113 is at 5.843168 -3.747414 -2.819596 ESP Fit Center 7114 is at 6.146482 -3.461251 -2.819596 ESP Fit Center 7115 is at 6.375627 -3.112853 -2.819596 ESP Fit Center 7116 is at 6.518250 -2.721002 -2.819596 ESP Fit Center 7117 is at 6.298037 -2.306821 -3.146915 ESP Fit Center 7118 is at 6.241398 -1.894747 -3.146915 ESP Fit Center 7119 is at 6.075684 -1.513234 -3.146915 ESP Fit Center 7120 is at 5.813184 -1.190579 -3.146915 ESP Fit Center 7121 is at 3.257561 -2.098847 -3.146915 ESP Fit Center 7122 is at 3.257561 -2.514796 -3.146915 ESP Fit Center 7123 is at 3.369783 -2.915320 -3.146915 ESP Fit Center 7124 is at 3.585903 -3.270714 -3.146915 ESP Fit Center 7125 is at 3.889893 -3.554621 -3.146915 ESP Fit Center 7126 is at 4.259207 -3.745984 -3.146915 ESP Fit Center 7127 is at 4.666456 -3.830611 -3.146915 ESP Fit Center 7128 is at 5.081435 -3.802226 -3.146915 ESP Fit Center 7129 is at 5.473367 -3.662933 -3.146915 ESP Fit Center 7130 is at 5.813184 -3.423064 -3.146915 ESP Fit Center 7131 is at 6.075684 -3.100408 -3.146915 ESP Fit Center 7132 is at 6.241398 -2.718896 -3.146915 ESP Fit Center 7133 is at 5.970718 -2.306821 -3.415538 ESP Fit Center 7134 is at 5.898347 -1.896386 -3.415538 ESP Fit Center 7135 is at 5.689964 -1.535456 -3.415538 ESP Fit Center 7136 is at 5.370702 -1.267563 -3.415538 ESP Fit Center 7137 is at 4.979069 -1.125021 -3.415538 ESP Fit Center 7138 is at 4.562303 -1.125021 -3.415538 ESP Fit Center 7139 is at 4.170670 -1.267563 -3.415538 ESP Fit Center 7140 is at 3.851408 -1.535456 -3.415538 ESP Fit Center 7141 is at 3.643025 -1.896386 -3.415538 ESP Fit Center 7142 is at 3.570654 -2.306821 -3.415538 ESP Fit Center 7143 is at 3.643025 -2.717256 -3.415538 ESP Fit Center 7144 is at 3.851408 -3.078187 -3.415538 ESP Fit Center 7145 is at 4.170670 -3.346079 -3.415538 ESP Fit Center 7146 is at 4.562303 -3.488622 -3.415538 ESP Fit Center 7147 is at 4.979069 -3.488622 -3.415538 ESP Fit Center 7148 is at 5.370702 -3.346079 -3.415538 ESP Fit Center 7149 is at 5.689964 -3.078187 -3.415538 ESP Fit Center 7150 is at 5.898347 -2.717256 -3.415538 ESP Fit Center 7151 is at 5.597282 -2.306821 -3.615144 ESP Fit Center 7152 is at 5.486539 -1.893523 -3.615144 ESP Fit Center 7153 is at 5.183984 -1.590968 -3.615144 ESP Fit Center 7154 is at 4.770686 -1.480225 -3.615144 ESP Fit Center 7155 is at 4.357388 -1.590968 -3.615144 ESP Fit Center 7156 is at 4.054833 -1.893523 -3.615144 ESP Fit Center 7157 is at 3.944090 -2.306821 -3.615144 ESP Fit Center 7158 is at 4.054833 -2.720119 -3.615144 ESP Fit Center 7159 is at 4.357388 -3.022675 -3.615144 ESP Fit Center 7160 is at 4.770686 -3.133418 -3.615144 ESP Fit Center 7161 is at 5.183984 -3.022675 -3.615144 ESP Fit Center 7162 is at 5.486539 -2.720119 -3.615144 ESP Fit Center 7163 is at 5.192081 -2.306821 -3.738060 ESP Fit Center 7164 is at 4.981384 -1.941883 -3.738060 ESP Fit Center 7165 is at 4.559988 -1.941883 -3.738060 ESP Fit Center 7166 is at 4.349291 -2.306821 -3.738060 ESP Fit Center 7167 is at 4.559988 -2.671760 -3.738060 ESP Fit Center 7168 is at 4.981384 -2.671760 -3.738060 ESP Fit Center 7169 is at 4.770686 -2.306821 -3.779564 ESP Fit Center 7170 is at -3.944684 2.175883 2.297924 ESP Fit Center 7171 is at -4.357982 2.065140 2.297924 ESP Fit Center 7172 is at -3.736300 2.531087 2.098319 ESP Fit Center 7173 is at -4.153067 2.531087 2.098319 ESP Fit Center 7174 is at -4.544700 2.388545 2.098319 ESP Fit Center 7175 is at -3.633935 2.844692 1.829695 ESP Fit Center 7176 is at -4.048914 2.873077 1.829695 ESP Fit Center 7177 is at -4.456162 2.788450 1.829695 ESP Fit Center 7178 is at -4.825477 2.597086 1.829695 ESP Fit Center 7179 is at -3.632816 3.117976 1.502376 ESP Fit Center 7180 is at -4.049110 3.142223 1.502376 ESP Fit Center 7181 is at -4.459775 3.069812 1.502376 ESP Fit Center 7182 is at -4.842671 2.904646 1.502376 ESP Fit Center 7183 is at -5.177156 2.655631 1.502376 ESP Fit Center 7184 is at -3.736089 3.333935 1.128940 ESP Fit Center 7185 is at -4.153279 3.333935 1.128940 ESP Fit Center 7186 is at -4.561352 3.247196 1.128940 ESP Fit Center 7187 is at -4.942474 3.077510 1.128940 ESP Fit Center 7188 is at -5.279987 2.832292 1.128940 ESP Fit Center 7189 is at -3.944684 3.467783 0.723739 ESP Fit Center 7190 is at -4.357982 3.427077 0.723739 ESP Fit Center 7191 is at -4.755397 3.306522 0.723739 ESP Fit Center 7192 is at -5.121657 3.110752 0.723739 ESP Fit Center 7193 is at -5.442687 2.847290 0.723739 ESP Fit Center 7194 is at -3.841907 3.506840 0.302344 ESP Fit Center 7195 is at -4.252084 3.487301 0.302344 ESP Fit Center 7196 is at -4.651151 3.390489 0.302344 ESP Fit Center 7197 is at -5.024684 3.219902 0.302344 ESP Fit Center 7198 is at -5.359183 2.981706 0.302344 ESP Fit Center 7199 is at -5.642558 2.684510 0.302344 ESP Fit Center 7200 is at -3.944684 3.467783 -0.119051 ESP Fit Center 7201 is at -4.357982 3.427077 -0.119051 ESP Fit Center 7202 is at -4.755397 3.306522 -0.119051 ESP Fit Center 7203 is at -5.121657 3.110752 -0.119051 ESP Fit Center 7204 is at -5.442687 2.847290 -0.119051 ESP Fit Center 7205 is at -4.153279 3.333935 -0.524252 ESP Fit Center 7206 is at -4.561352 3.247196 -0.524252 ESP Fit Center 7207 is at -4.942474 3.077510 -0.524252 ESP Fit Center 7208 is at -5.279987 2.832292 -0.524252 ESP Fit Center 7209 is at -4.049110 3.142223 -0.897687 ESP Fit Center 7210 is at -4.459775 3.069812 -0.897687 ESP Fit Center 7211 is at -4.842671 2.904646 -0.897687 ESP Fit Center 7212 is at -5.177156 2.655631 -0.897687 ESP Fit Center 7213 is at -4.048914 2.873077 -1.225006 ESP Fit Center 7214 is at -4.456162 2.788450 -1.225006 ESP Fit Center 7215 is at -4.825477 2.597086 -1.225006 ESP Fit Center 7216 is at -4.153067 2.531087 -1.493630 ESP Fit Center 7217 is at -4.544700 2.388545 -1.493630 ESP Fit Center 7218 is at -0.931526 5.466991 2.359910 ESP Fit Center 7219 is at -1.344824 5.356248 2.359910 ESP Fit Center 7220 is at -1.647380 5.053693 2.359910 ESP Fit Center 7221 is at -1.758122 4.640395 2.359910 ESP Fit Center 7222 is at -0.723143 5.822195 2.160305 ESP Fit Center 7223 is at -1.139910 5.822195 2.160305 ESP Fit Center 7224 is at -1.531542 5.679653 2.160305 ESP Fit Center 7225 is at -1.850804 5.411760 2.160305 ESP Fit Center 7226 is at -2.059187 5.050830 2.160305 ESP Fit Center 7227 is at -2.131558 4.640395 2.160305 ESP Fit Center 7228 is at -2.059187 4.229960 2.160305 ESP Fit Center 7229 is at -0.620778 6.135800 1.891681 ESP Fit Center 7230 is at -1.035756 6.164185 1.891681 ESP Fit Center 7231 is at -1.443005 6.079558 1.891681 ESP Fit Center 7232 is at -1.812319 5.888194 1.891681 ESP Fit Center 7233 is at -2.116309 5.604288 1.891681 ESP Fit Center 7234 is at -2.332429 5.248893 1.891681 ESP Fit Center 7235 is at -2.444651 4.848369 1.891681 ESP Fit Center 7236 is at -2.444651 4.432421 1.891681 ESP Fit Center 7237 is at -2.332429 4.031897 1.891681 ESP Fit Center 7238 is at -0.619659 6.409084 1.564362 ESP Fit Center 7239 is at -1.035953 6.433331 1.564362 ESP Fit Center 7240 is at -1.446617 6.360920 1.564362 ESP Fit Center 7241 is at -1.829513 6.195754 1.564362 ESP Fit Center 7242 is at -2.163999 5.946739 1.564362 ESP Fit Center 7243 is at -2.432041 5.627299 1.564362 ESP Fit Center 7244 is at -2.619190 5.254654 1.564362 ESP Fit Center 7245 is at -2.715357 4.848895 1.564362 ESP Fit Center 7246 is at -2.715357 4.431895 1.564362 ESP Fit Center 7247 is at -0.722931 6.625043 1.190927 ESP Fit Center 7248 is at -1.140121 6.625043 1.190927 ESP Fit Center 7249 is at -1.548194 6.538304 1.190927 ESP Fit Center 7250 is at -1.929316 6.368618 1.190927 ESP Fit Center 7251 is at -2.266830 6.123400 1.190927 ESP Fit Center 7252 is at -2.545984 5.813367 1.190927 ESP Fit Center 7253 is at -2.754579 5.452070 1.190927 ESP Fit Center 7254 is at -2.883498 5.055299 1.190927 ESP Fit Center 7255 is at -2.927106 4.640395 1.190927 ESP Fit Center 7256 is at -2.883498 4.225491 1.190927 ESP Fit Center 7257 is at -0.518228 6.718185 0.785726 ESP Fit Center 7258 is at -0.931526 6.758891 0.785726 ESP Fit Center 7259 is at -1.344824 6.718185 0.785726 ESP Fit Center 7260 is at -1.742240 6.597630 0.785726 ESP Fit Center 7261 is at -2.108500 6.401860 0.785726 ESP Fit Center 7262 is at -2.429529 6.138398 0.785726 ESP Fit Center 7263 is at -2.692991 5.817368 0.785726 ESP Fit Center 7264 is at -2.888761 5.451108 0.785726 ESP Fit Center 7265 is at -3.009316 5.053693 0.785726 ESP Fit Center 7266 is at -3.050022 4.640395 0.785726 ESP Fit Center 7267 is at -0.828749 6.797948 0.364331 ESP Fit Center 7268 is at -1.238926 6.778409 0.364331 ESP Fit Center 7269 is at -1.637993 6.681597 0.364331 ESP Fit Center 7270 is at -2.011526 6.511010 0.364331 ESP Fit Center 7271 is at -2.346025 6.272814 0.364331 ESP Fit Center 7272 is at -2.629401 5.975618 0.364331 ESP Fit Center 7273 is at -2.851411 5.630164 0.364331 ESP Fit Center 7274 is at -3.004031 5.248937 0.364331 ESP Fit Center 7275 is at -3.081746 4.845716 0.364331 ESP Fit Center 7276 is at -3.081746 4.435074 0.364331 ESP Fit Center 7277 is at -0.518228 6.718185 -0.057064 ESP Fit Center 7278 is at -0.931526 6.758891 -0.057064 ESP Fit Center 7279 is at -1.344824 6.718185 -0.057064 ESP Fit Center 7280 is at -1.742240 6.597630 -0.057064 ESP Fit Center 7281 is at -2.108500 6.401860 -0.057064 ESP Fit Center 7282 is at -2.429529 6.138398 -0.057064 ESP Fit Center 7283 is at -2.692991 5.817368 -0.057064 ESP Fit Center 7284 is at -2.888761 5.451108 -0.057064 ESP Fit Center 7285 is at -3.009316 5.053693 -0.057064 ESP Fit Center 7286 is at -3.050022 4.640395 -0.057064 ESP Fit Center 7287 is at -0.722931 6.625043 -0.462266 ESP Fit Center 7288 is at -1.140121 6.625043 -0.462266 ESP Fit Center 7289 is at -1.548194 6.538304 -0.462266 ESP Fit Center 7290 is at -1.929316 6.368618 -0.462266 ESP Fit Center 7291 is at -2.266830 6.123400 -0.462266 ESP Fit Center 7292 is at -2.545984 5.813367 -0.462266 ESP Fit Center 7293 is at -2.754579 5.452070 -0.462266 ESP Fit Center 7294 is at -2.883498 5.055299 -0.462266 ESP Fit Center 7295 is at -2.927106 4.640395 -0.462266 ESP Fit Center 7296 is at -1.035953 6.433331 -0.835701 ESP Fit Center 7297 is at -1.446617 6.360920 -0.835701 ESP Fit Center 7298 is at -1.829513 6.195754 -0.835701 ESP Fit Center 7299 is at -2.163999 5.946739 -0.835701 ESP Fit Center 7300 is at -2.432041 5.627299 -0.835701 ESP Fit Center 7301 is at -2.619190 5.254654 -0.835701 ESP Fit Center 7302 is at -2.715357 4.848895 -0.835701 ESP Fit Center 7303 is at -2.715357 4.431895 -0.835701 ESP Fit Center 7304 is at -1.035756 6.164185 -1.163020 ESP Fit Center 7305 is at -1.443005 6.079558 -1.163020 ESP Fit Center 7306 is at -1.812319 5.888194 -1.163020 ESP Fit Center 7307 is at -2.116309 5.604288 -1.163020 ESP Fit Center 7308 is at -2.332429 5.248893 -1.163020 ESP Fit Center 7309 is at -2.444651 4.848369 -1.163020 ESP Fit Center 7310 is at -2.444651 4.432421 -1.163020 ESP Fit Center 7311 is at -1.531542 5.679653 -1.431644 ESP Fit Center 7312 is at -1.850804 5.411760 -1.431644 ESP Fit Center 7313 is at -2.059187 5.050830 -1.431644 ESP Fit Center 7314 is at 1.779106 6.275701 2.262194 ESP Fit Center 7315 is at 1.365808 6.386443 2.262194 ESP Fit Center 7316 is at 0.952510 6.275701 2.262194 ESP Fit Center 7317 is at 2.493469 5.970282 2.062589 ESP Fit Center 7318 is at 2.285086 6.331213 2.062589 ESP Fit Center 7319 is at 1.965824 6.599105 2.062589 ESP Fit Center 7320 is at 1.574191 6.741648 2.062589 ESP Fit Center 7321 is at 1.157425 6.741648 2.062589 ESP Fit Center 7322 is at 0.765792 6.599105 2.062589 ESP Fit Center 7323 is at 0.446531 6.331213 2.062589 ESP Fit Center 7324 is at 2.836520 5.971921 1.793965 ESP Fit Center 7325 is at 2.670806 6.353434 1.793965 ESP Fit Center 7326 is at 2.408306 6.676090 1.793965 ESP Fit Center 7327 is at 2.068489 6.915959 1.793965 ESP Fit Center 7328 is at 1.676557 7.055252 1.793965 ESP Fit Center 7329 is at 1.261578 7.083637 1.793965 ESP Fit Center 7330 is at 0.854330 6.999010 1.793965 ESP Fit Center 7331 is at 0.485015 6.807647 1.793965 ESP Fit Center 7332 is at 0.181025 6.523740 1.793965 ESP Fit Center 7333 is at 3.113372 5.974027 1.466646 ESP Fit Center 7334 is at 2.970749 6.365879 1.466646 ESP Fit Center 7335 is at 2.741604 6.714277 1.466646 ESP Fit Center 7336 is at 2.438290 7.000440 1.466646 ESP Fit Center 7337 is at 2.077157 7.208940 1.466646 ESP Fit Center 7338 is at 1.677676 7.328537 1.466646 ESP Fit Center 7339 is at 1.261382 7.352783 1.466646 ESP Fit Center 7340 is at 0.850717 7.280372 1.466646 ESP Fit Center 7341 is at 0.467821 7.115207 1.466646 ESP Fit Center 7342 is at 0.133336 6.866192 1.466646 ESP Fit Center 7343 is at -0.134707 6.546751 1.466646 ESP Fit Center 7344 is at 3.317780 5.974752 1.093211 ESP Fit Center 7345 is at 3.188861 6.371523 1.093211 ESP Fit Center 7346 is at 2.980266 6.732820 1.093211 ESP Fit Center 7347 is at 2.701112 7.042852 1.093211 ESP Fit Center 7348 is at 2.363598 7.288070 1.093211 ESP Fit Center 7349 is at 1.982476 7.457756 1.093211 ESP Fit Center 7350 is at 1.574403 7.544495 1.093211 ESP Fit Center 7351 is at 1.157213 7.544495 1.093211 ESP Fit Center 7352 is at 0.749140 7.457756 1.093211 ESP Fit Center 7353 is at 0.368018 7.288070 1.093211 ESP Fit Center 7354 is at 0.030505 7.042852 1.093211 ESP Fit Center 7355 is at -0.248650 6.732820 1.093211 ESP Fit Center 7356 is at 3.323043 6.370561 0.688010 ESP Fit Center 7357 is at 3.127273 6.736821 0.688010 ESP Fit Center 7358 is at 2.863811 7.057850 0.688010 ESP Fit Center 7359 is at 2.542782 7.321312 0.688010 ESP Fit Center 7360 is at 2.176522 7.517083 0.688010 ESP Fit Center 7361 is at 1.779106 7.637637 0.688010 ESP Fit Center 7362 is at 1.365808 7.678343 0.688010 ESP Fit Center 7363 is at 0.952510 7.637637 0.688010 ESP Fit Center 7364 is at 0.555095 7.517083 0.688010 ESP Fit Center 7365 is at 0.188835 7.321312 0.688010 ESP Fit Center 7366 is at -0.132195 7.057850 0.688010 ESP Fit Center 7367 is at -0.395657 6.736821 0.688010 ESP Fit Center 7368 is at 3.371083 6.362638 0.266614 ESP Fit Center 7369 is at 3.182916 6.727631 0.266614 ESP Fit Center 7370 is at 2.929074 7.050418 0.266614 ESP Fit Center 7371 is at 2.618731 7.319331 0.266614 ESP Fit Center 7372 is at 2.263105 7.524652 0.266614 ESP Fit Center 7373 is at 1.875047 7.658960 0.266614 ESP Fit Center 7374 is at 1.468585 7.717401 0.266614 ESP Fit Center 7375 is at 1.058408 7.697862 0.266614 ESP Fit Center 7376 is at 0.659341 7.601049 0.266614 ESP Fit Center 7377 is at 0.285808 7.430462 0.266614 ESP Fit Center 7378 is at -0.048691 7.192266 0.266614 ESP Fit Center 7379 is at -0.332067 6.895071 0.266614 ESP Fit Center 7380 is at 3.323043 6.370561 -0.154781 ESP Fit Center 7381 is at 3.127273 6.736821 -0.154781 ESP Fit Center 7382 is at 2.863811 7.057850 -0.154781 ESP Fit Center 7383 is at 2.542782 7.321312 -0.154781 ESP Fit Center 7384 is at 2.176522 7.517083 -0.154781 ESP Fit Center 7385 is at 1.779106 7.637637 -0.154781 ESP Fit Center 7386 is at 1.365808 7.678343 -0.154781 ESP Fit Center 7387 is at 0.952510 7.637637 -0.154781 ESP Fit Center 7388 is at 0.555095 7.517083 -0.154781 ESP Fit Center 7389 is at 0.188835 7.321312 -0.154781 ESP Fit Center 7390 is at -0.132195 7.057850 -0.154781 ESP Fit Center 7391 is at -0.395657 6.736821 -0.154781 ESP Fit Center 7392 is at 3.188861 6.371523 -0.559982 ESP Fit Center 7393 is at 2.980266 6.732820 -0.559982 ESP Fit Center 7394 is at 2.701112 7.042852 -0.559982 ESP Fit Center 7395 is at 2.363598 7.288070 -0.559982 ESP Fit Center 7396 is at 1.982476 7.457756 -0.559982 ESP Fit Center 7397 is at 1.574403 7.544495 -0.559982 ESP Fit Center 7398 is at 1.157213 7.544495 -0.559982 ESP Fit Center 7399 is at 0.749140 7.457756 -0.559982 ESP Fit Center 7400 is at 0.368018 7.288070 -0.559982 ESP Fit Center 7401 is at 0.030505 7.042852 -0.559982 ESP Fit Center 7402 is at -0.248650 6.732820 -0.559982 ESP Fit Center 7403 is at 2.970749 6.365879 -0.933417 ESP Fit Center 7404 is at 2.741604 6.714277 -0.933417 ESP Fit Center 7405 is at 2.438290 7.000440 -0.933417 ESP Fit Center 7406 is at 2.077157 7.208940 -0.933417 ESP Fit Center 7407 is at 1.677676 7.328537 -0.933417 ESP Fit Center 7408 is at 1.261382 7.352783 -0.933417 ESP Fit Center 7409 is at 0.850717 7.280372 -0.933417 ESP Fit Center 7410 is at 0.467821 7.115207 -0.933417 ESP Fit Center 7411 is at 0.133336 6.866192 -0.933417 ESP Fit Center 7412 is at 2.670806 6.353434 -1.260736 ESP Fit Center 7413 is at 2.408306 6.676090 -1.260736 ESP Fit Center 7414 is at 2.068489 6.915959 -1.260736 ESP Fit Center 7415 is at 1.676557 7.055252 -1.260736 ESP Fit Center 7416 is at 1.261578 7.083637 -1.260736 ESP Fit Center 7417 is at 0.854330 6.999010 -1.260736 ESP Fit Center 7418 is at 0.485015 6.807647 -1.260736 ESP Fit Center 7419 is at 2.285086 6.331213 -1.529360 ESP Fit Center 7420 is at 1.965824 6.599105 -1.529360 ESP Fit Center 7421 is at 1.574191 6.741648 -1.529360 ESP Fit Center 7422 is at 1.157425 6.741648 -1.529360 ESP Fit Center 7423 is at 0.765792 6.599105 -1.529360 ESP Fit Center 7424 is at 6.370422 -3.182001 1.957182 ESP Fit Center 7425 is at 6.631268 -2.768610 1.595936 ESP Fit Center 7426 is at 6.594720 -2.350862 1.595936 ESP Fit Center 7427 is at 6.594720 -3.186359 1.595936 ESP Fit Center 7428 is at 6.793403 -2.768610 1.204507 ESP Fit Center 7429 is at 6.758381 -2.345956 1.204507 ESP Fit Center 7430 is at 6.654270 -1.934830 1.204507 ESP Fit Center 7431 is at 6.758381 -3.191265 1.204507 ESP Fit Center 7432 is at 6.892309 -2.768610 0.792535 ESP Fit Center 7433 is at 6.859477 -2.351437 0.792535 ESP Fit Center 7434 is at 6.859477 -3.185783 0.792535 ESP Fit Center 7435 is at 6.925550 -2.768610 0.370161 ESP Fit Center 7436 is at 1.596573 -3.383815 0.370161 ESP Fit Center 7437 is at 6.893908 -3.180763 0.370161 ESP Fit Center 7438 is at 1.558792 -2.768610 -0.052212 ESP Fit Center 7439 is at 1.591624 -3.185783 -0.052212 ESP Fit Center 7440 is at 1.689312 -3.592684 -0.052212 ESP Fit Center 7441 is at 6.859477 -3.185783 -0.052212 ESP Fit Center 7442 is at 1.657698 -2.768610 -0.464184 ESP Fit Center 7443 is at 1.692720 -3.191265 -0.464184 ESP Fit Center 7444 is at 1.796831 -3.602391 -0.464184 ESP Fit Center 7445 is at 1.856381 -2.350862 -0.855613 ESP Fit Center 7446 is at 1.819833 -2.768610 -0.855613 ESP Fit Center 7447 is at 1.856381 -3.186359 -0.855613 ESP Fit Center 7448 is at 1.964915 -3.591414 -0.855613 ESP Fit Center 7449 is at 2.051095 -2.976246 -1.216859 ESP Fit Center 7450 is at 2.129686 -3.384012 -1.216859 ESP Fit Center 7451 is at 4.558757 -1.814387 4.028492 ESP Fit Center 7452 is at 4.253365 -1.508995 4.028492 ESP Fit Center 7453 is at 3.836192 -1.397214 4.028492 ESP Fit Center 7454 is at 3.419019 -1.508995 4.028492 ESP Fit Center 7455 is at 5.061967 -2.231560 3.866357 ESP Fit Center 7456 is at 4.988043 -1.812320 3.866357 ESP Fit Center 7457 is at 4.775190 -1.443647 3.866357 ESP Fit Center 7458 is at 4.449079 -1.170008 3.866357 ESP Fit Center 7459 is at 4.049046 -1.024408 3.866357 ESP Fit Center 7460 is at 3.623339 -1.024408 3.866357 ESP Fit Center 7461 is at 3.223305 -1.170008 3.866357 ESP Fit Center 7462 is at 2.897195 -1.443647 3.866357 ESP Fit Center 7463 is at 5.423212 -2.231560 3.644986 ESP Fit Center 7464 is at 5.369136 -1.820809 3.644986 ESP Fit Center 7465 is at 5.210592 -1.438050 3.644986 ESP Fit Center 7466 is at 4.958385 -1.109367 3.644986 ESP Fit Center 7467 is at 4.629702 -0.857160 3.644986 ESP Fit Center 7468 is at 4.246943 -0.698616 3.644986 ESP Fit Center 7469 is at 3.836192 -0.644539 3.644986 ESP Fit Center 7470 is at 3.425441 -0.698616 3.644986 ESP Fit Center 7471 is at 3.042682 -0.857160 3.644986 ESP Fit Center 7472 is at 2.713999 -1.109367 3.644986 ESP Fit Center 7473 is at 2.461792 -1.438050 3.644986 ESP Fit Center 7474 is at 5.369136 -2.642311 3.644986 ESP Fit Center 7475 is at 5.745380 -2.231560 3.369828 ESP Fit Center 7476 is at 5.697513 -1.806725 3.369828 ESP Fit Center 7477 is at 5.556311 -1.403194 3.369828 ESP Fit Center 7478 is at 5.328856 -1.041200 3.369828 ESP Fit Center 7479 is at 5.026552 -0.738896 3.369828 ESP Fit Center 7480 is at 4.664558 -0.511440 3.369828 ESP Fit Center 7481 is at 4.261027 -0.370239 3.369828 ESP Fit Center 7482 is at 3.836192 -0.322371 3.369828 ESP Fit Center 7483 is at 3.411358 -0.370239 3.369828 ESP Fit Center 7484 is at 3.007826 -0.511440 3.369828 ESP Fit Center 7485 is at 2.645833 -0.738896 3.369828 ESP Fit Center 7486 is at 2.343529 -1.041200 3.369828 ESP Fit Center 7487 is at 2.116073 -1.403194 3.369828 ESP Fit Center 7488 is at 1.974871 -1.806725 3.369828 ESP Fit Center 7489 is at 5.556311 -3.059925 3.369828 ESP Fit Center 7490 is at 5.697513 -2.656394 3.369828 ESP Fit Center 7491 is at 6.020538 -2.231560 3.047660 ESP Fit Center 7492 is at 5.981064 -1.818169 3.047660 ESP Fit Center 7493 is at 5.864069 -1.419720 3.047660 ESP Fit Center 7494 is at 5.673781 -1.050613 3.047660 ESP Fit Center 7495 is at 5.417078 -0.724188 3.047660 ESP Fit Center 7496 is at 5.103237 -0.452244 3.047660 ESP Fit Center 7497 is at 4.743602 -0.244609 3.047660 ESP Fit Center 7498 is at 4.351171 -0.108787 3.047660 ESP Fit Center 7499 is at 3.940128 -0.049688 3.047660 ESP Fit Center 7500 is at 3.525327 -0.069447 3.047660 ESP Fit Center 7501 is at 3.121763 -0.167351 3.047660 ESP Fit Center 7502 is at 2.744019 -0.339861 3.047660 ESP Fit Center 7503 is at 2.405750 -0.580741 3.047660 ESP Fit Center 7504 is at 2.119180 -0.881287 3.047660 ESP Fit Center 7505 is at 1.894668 -1.230634 3.047660 ESP Fit Center 7506 is at 1.740328 -1.616158 3.047660 ESP Fit Center 7507 is at 1.661737 -2.023924 3.047660 ESP Fit Center 7508 is at 5.417078 -3.738931 3.047660 ESP Fit Center 7509 is at 5.673781 -3.412506 3.047660 ESP Fit Center 7510 is at 5.864069 -3.043399 3.047660 ESP Fit Center 7511 is at 5.981064 -2.644950 3.047660 ESP Fit Center 7512 is at 6.241910 -2.231560 2.686414 ESP Fit Center 7513 is at 6.205362 -1.813811 2.686414 ESP Fit Center 7514 is at 6.096827 -1.408756 2.686414 ESP Fit Center 7515 is at 5.919605 -1.028701 2.686414 ESP Fit Center 7516 is at 5.679079 -0.685194 2.686414 ESP Fit Center 7517 is at 5.382558 -0.388673 2.686414 ESP Fit Center 7518 is at 5.039051 -0.148147 2.686414 ESP Fit Center 7519 is at 4.658996 0.029075 2.686414 ESP Fit Center 7520 is at 4.253941 0.137610 2.686414 ESP Fit Center 7521 is at 3.836192 0.174158 2.686414 ESP Fit Center 7522 is at 3.418444 0.137610 2.686414 ESP Fit Center 7523 is at 3.013388 0.029075 2.686414 ESP Fit Center 7524 is at 2.633333 -0.148147 2.686414 ESP Fit Center 7525 is at 2.289827 -0.388673 2.686414 ESP Fit Center 7526 is at 1.993306 -0.685194 2.686414 ESP Fit Center 7527 is at 1.752780 -1.028701 2.686414 ESP Fit Center 7528 is at 1.575557 -1.408756 2.686414 ESP Fit Center 7529 is at 1.467023 -1.813811 2.686414 ESP Fit Center 7530 is at 1.430475 -2.231560 2.686414 ESP Fit Center 7531 is at 1.467023 -2.649308 2.686414 ESP Fit Center 7532 is at 5.679079 -3.777925 2.686414 ESP Fit Center 7533 is at 5.919605 -3.434418 2.686414 ESP Fit Center 7534 is at 6.096827 -3.054364 2.686414 ESP Fit Center 7535 is at 6.205362 -2.649308 2.686414 ESP Fit Center 7536 is at 6.404045 -2.231560 2.294986 ESP Fit Center 7537 is at 6.369023 -1.808905 2.294986 ESP Fit Center 7538 is at 6.264911 -1.397779 2.294986 ESP Fit Center 7539 is at 6.094551 -1.009397 2.294986 ESP Fit Center 7540 is at 4.048244 0.327522 2.294986 ESP Fit Center 7541 is at 1.577833 -1.009397 2.294986 ESP Fit Center 7542 is at 1.407473 -1.397779 2.294986 ESP Fit Center 7543 is at 1.303362 -1.808905 2.294986 ESP Fit Center 7544 is at 1.268340 -2.231560 2.294986 ESP Fit Center 7545 is at 1.303362 -2.654214 2.294986 ESP Fit Center 7546 is at 1.407473 -3.065340 2.294986 ESP Fit Center 7547 is at 6.094551 -3.453722 2.294986 ESP Fit Center 7548 is at 6.264911 -3.065340 2.294986 ESP Fit Center 7549 is at 6.369023 -2.654214 2.294986 ESP Fit Center 7550 is at 6.502951 -2.231560 1.883013 ESP Fit Center 7551 is at 6.470118 -1.814387 1.883013 ESP Fit Center 7552 is at 6.372430 -1.407486 1.883013 ESP Fit Center 7553 is at 1.299954 -1.407486 1.883013 ESP Fit Center 7554 is at 1.202266 -1.814387 1.883013 ESP Fit Center 7555 is at 1.169434 -2.231560 1.883013 ESP Fit Center 7556 is at 1.202266 -2.648733 1.883013 ESP Fit Center 7557 is at 1.299954 -3.055633 1.883013 ESP Fit Center 7558 is at 1.460093 -3.442243 1.883013 ESP Fit Center 7559 is at 1.678739 -3.799041 1.883013 ESP Fit Center 7560 is at 6.470118 -2.648733 1.883013 ESP Fit Center 7561 is at 1.144115 -2.024877 1.460640 ESP Fit Center 7562 is at 1.144115 -2.438243 1.460640 ESP Fit Center 7563 is at 1.207215 -2.846764 1.460640 ESP Fit Center 7564 is at 1.331936 -3.240866 1.460640 ESP Fit Center 7565 is at 1.515354 -3.611310 1.460640 ESP Fit Center 7566 is at 1.753171 -3.949414 1.460640 ESP Fit Center 7567 is at 1.169434 -2.231560 1.038267 ESP Fit Center 7568 is at 1.202266 -2.648733 1.038267 ESP Fit Center 7569 is at 1.299954 -3.055633 1.038267 ESP Fit Center 7570 is at 1.460093 -3.442243 1.038267 ESP Fit Center 7571 is at 1.678739 -3.799041 1.038267 ESP Fit Center 7572 is at 1.303362 -2.654214 0.626294 ESP Fit Center 7573 is at 1.407473 -3.065340 0.626294 ESP Fit Center 7574 is at 1.577833 -3.453722 0.626294 ESP Fit Center 7575 is at 1.467023 -2.649308 0.234865 ESP Fit Center 7576 is at 5.575463 -4.216590 2.659742 ESP Fit Center 7577 is at 5.936709 -4.216590 2.438370 ESP Fit Center 7578 is at 5.882633 -3.805839 2.438370 ESP Fit Center 7579 is at 5.882633 -4.627341 2.438370 ESP Fit Center 7580 is at 6.258877 -4.216590 2.163213 ESP Fit Center 7581 is at 6.211010 -3.791756 2.163213 ESP Fit Center 7582 is at 6.069808 -5.044956 2.163213 ESP Fit Center 7583 is at 6.211010 -4.641425 2.163213 ESP Fit Center 7584 is at 6.534035 -4.216590 1.841045 ESP Fit Center 7585 is at 6.494561 -3.803200 1.841045 ESP Fit Center 7586 is at 2.175234 -4.424226 1.841045 ESP Fit Center 7587 is at 6.187278 -5.397537 1.841045 ESP Fit Center 7588 is at 6.377566 -5.028430 1.841045 ESP Fit Center 7589 is at 6.494561 -4.629980 1.841045 ESP Fit Center 7590 is at 6.755407 -4.216590 1.479799 ESP Fit Center 7591 is at 6.718858 -3.798842 1.479799 ESP Fit Center 7592 is at 6.610324 -3.393786 1.479799 ESP Fit Center 7593 is at 1.943971 -4.216590 1.479799 ESP Fit Center 7594 is at 1.980520 -4.634339 1.479799 ESP Fit Center 7595 is at 5.896055 -6.059477 1.479799 ESP Fit Center 7596 is at 6.192576 -5.762956 1.479799 ESP Fit Center 7597 is at 6.433102 -5.419449 1.479799 ESP Fit Center 7598 is at 6.610324 -5.039394 1.479799 ESP Fit Center 7599 is at 6.718858 -4.634339 1.479799 ESP Fit Center 7600 is at 6.917542 -4.216590 1.088370 ESP Fit Center 7601 is at 6.882520 -3.793936 1.088370 ESP Fit Center 7602 is at 6.778408 -3.382810 1.088370 ESP Fit Center 7603 is at 1.781836 -4.216590 1.088370 ESP Fit Center 7604 is at 1.816859 -4.639245 1.088370 ESP Fit Center 7605 is at 1.920970 -5.050371 1.088370 ESP Fit Center 7606 is at 5.754171 -6.366310 1.088370 ESP Fit Center 7607 is at 6.088848 -6.105821 1.088370 ESP Fit Center 7608 is at 6.376086 -5.793798 1.088370 ESP Fit Center 7609 is at 6.608048 -5.438753 1.088370 ESP Fit Center 7610 is at 6.778408 -5.050371 1.088370 ESP Fit Center 7611 is at 6.882520 -4.639245 1.088370 ESP Fit Center 7612 is at 7.016448 -4.216590 0.676397 ESP Fit Center 7613 is at 6.983615 -3.799417 0.676397 ESP Fit Center 7614 is at 6.885927 -3.392517 0.676397 ESP Fit Center 7615 is at 1.715763 -3.799417 0.676397 ESP Fit Center 7616 is at 1.682931 -4.216590 0.676397 ESP Fit Center 7617 is at 1.715763 -4.633763 0.676397 ESP Fit Center 7618 is at 1.813451 -5.040664 0.676397 ESP Fit Center 7619 is at 1.973590 -5.427273 0.676397 ESP Fit Center 7620 is at 2.192236 -5.784072 0.676397 ESP Fit Center 7621 is at 5.173763 -6.752828 0.676397 ESP Fit Center 7622 is at 5.560372 -6.592690 0.676397 ESP Fit Center 7623 is at 5.917170 -6.374043 0.676397 ESP Fit Center 7624 is at 6.235372 -6.102273 0.676397 ESP Fit Center 7625 is at 6.507142 -5.784072 0.676397 ESP Fit Center 7626 is at 6.725788 -5.427273 0.676397 ESP Fit Center 7627 is at 6.885927 -5.040664 0.676397 ESP Fit Center 7628 is at 6.983615 -4.633763 0.676397 ESP Fit Center 7629 is at 7.049689 -4.216590 0.254024 ESP Fit Center 7630 is at 7.018046 -3.804437 0.254024 ESP Fit Center 7631 is at 6.923859 -3.401945 0.254024 ESP Fit Center 7632 is at 1.657611 -4.009907 0.254024 ESP Fit Center 7633 is at 1.657611 -4.423273 0.254024 ESP Fit Center 7634 is at 1.720711 -4.831795 0.254024 ESP Fit Center 7635 is at 1.845432 -5.225896 0.254024 ESP Fit Center 7636 is at 2.028851 -5.596341 0.254024 ESP Fit Center 7637 is at 2.266668 -5.934445 0.254024 ESP Fit Center 7638 is at 2.553310 -6.232284 0.254024 ESP Fit Center 7639 is at 2.882057 -6.482877 0.254024 ESP Fit Center 7640 is at 3.245204 -6.680350 0.254024 ESP Fit Center 7641 is at 3.634239 -6.820075 0.254024 ESP Fit Center 7642 is at 4.040044 -6.898776 0.254024 ESP Fit Center 7643 is at 4.453106 -6.914609 0.254024 ESP Fit Center 7644 is at 4.863745 -6.867203 0.254024 ESP Fit Center 7645 is at 5.262335 -6.757668 0.254024 ESP Fit Center 7646 is at 5.639533 -6.588573 0.254024 ESP Fit Center 7647 is at 5.986498 -6.363881 0.254024 ESP Fit Center 7648 is at 6.295097 -6.088858 0.254024 ESP Fit Center 7649 is at 6.558098 -5.769951 0.254024 ESP Fit Center 7650 is at 6.769336 -5.414634 0.254024 ESP Fit Center 7651 is at 6.923859 -5.031236 0.254024 ESP Fit Center 7652 is at 7.018046 -4.628743 0.254024 ESP Fit Center 7653 is at 7.016448 -4.216590 -0.168349 ESP Fit Center 7654 is at 6.983615 -3.799417 -0.168349 ESP Fit Center 7655 is at 6.885927 -3.392517 -0.168349 ESP Fit Center 7656 is at 1.715763 -3.799417 -0.168349 ESP Fit Center 7657 is at 1.682931 -4.216590 -0.168349 ESP Fit Center 7658 is at 1.715763 -4.633763 -0.168349 ESP Fit Center 7659 is at 1.813451 -5.040664 -0.168349 ESP Fit Center 7660 is at 1.973590 -5.427273 -0.168349 ESP Fit Center 7661 is at 2.192236 -5.784072 -0.168349 ESP Fit Center 7662 is at 2.464006 -6.102273 -0.168349 ESP Fit Center 7663 is at 2.782208 -6.374043 -0.168349 ESP Fit Center 7664 is at 3.139006 -6.592690 -0.168349 ESP Fit Center 7665 is at 3.525615 -6.752828 -0.168349 ESP Fit Center 7666 is at 3.932516 -6.850517 -0.168349 ESP Fit Center 7667 is at 4.349689 -6.883349 -0.168349 ESP Fit Center 7668 is at 4.766862 -6.850517 -0.168349 ESP Fit Center 7669 is at 5.173763 -6.752828 -0.168349 ESP Fit Center 7670 is at 5.560372 -6.592690 -0.168349 ESP Fit Center 7671 is at 5.917170 -6.374043 -0.168349 ESP Fit Center 7672 is at 6.235372 -6.102273 -0.168349 ESP Fit Center 7673 is at 6.507142 -5.784072 -0.168349 ESP Fit Center 7674 is at 6.725788 -5.427273 -0.168349 ESP Fit Center 7675 is at 6.885927 -5.040664 -0.168349 ESP Fit Center 7676 is at 6.983615 -4.633763 -0.168349 ESP Fit Center 7677 is at 6.917542 -4.216590 -0.580321 ESP Fit Center 7678 is at 6.882520 -3.793936 -0.580321 ESP Fit Center 7679 is at 1.816859 -3.793936 -0.580321 ESP Fit Center 7680 is at 1.781836 -4.216590 -0.580321 ESP Fit Center 7681 is at 1.816859 -4.639245 -0.580321 ESP Fit Center 7682 is at 1.920970 -5.050371 -0.580321 ESP Fit Center 7683 is at 2.091330 -5.438753 -0.580321 ESP Fit Center 7684 is at 2.323293 -5.793798 -0.580321 ESP Fit Center 7685 is at 2.610530 -6.105821 -0.580321 ESP Fit Center 7686 is at 2.945207 -6.366310 -0.580321 ESP Fit Center 7687 is at 3.318194 -6.568161 -0.580321 ESP Fit Center 7688 is at 3.719319 -6.705867 -0.580321 ESP Fit Center 7689 is at 4.137637 -6.775672 -0.580321 ESP Fit Center 7690 is at 6.882520 -4.639245 -0.580321 ESP Fit Center 7691 is at 6.718858 -3.798842 -0.971750 ESP Fit Center 7692 is at 1.980520 -3.798842 -0.971750 ESP Fit Center 7693 is at 1.943971 -4.216590 -0.971750 ESP Fit Center 7694 is at 1.980520 -4.634339 -0.971750 ESP Fit Center 7695 is at 2.089054 -5.039394 -0.971750 ESP Fit Center 7696 is at 2.266277 -5.419449 -0.971750 ESP Fit Center 7697 is at 2.506802 -5.762956 -0.971750 ESP Fit Center 7698 is at 2.803324 -6.059477 -0.971750 ESP Fit Center 7699 is at 3.146830 -6.300003 -0.971750 ESP Fit Center 7700 is at 3.526885 -6.477225 -0.971750 ESP Fit Center 7701 is at 2.253825 -3.601189 -1.332996 ESP Fit Center 7702 is at 2.175234 -4.008955 -1.332996 ESP Fit Center 7703 is at 2.175234 -4.424226 -1.332996 ESP Fit Center 7704 is at 2.253825 -4.831992 -1.332996 ESP Fit Center 7705 is at 2.408165 -5.217515 -1.332996 ESP Fit Center 7706 is at 2.632677 -5.566863 -1.332996 ESP Fit Center 7707 is at 2.919247 -5.867409 -1.332996 ESP Fit Center 7708 is at 3.257516 -6.108289 -1.332996 ESP Fit Center 7709 is at 2.488368 -3.791756 -1.655164 ESP Fit Center 7710 is at 2.440501 -4.216590 -1.655164 ESP Fit Center 7711 is at 2.488368 -4.641425 -1.655164 ESP Fit Center 7712 is at 2.629570 -5.044956 -1.655164 ESP Fit Center 7713 is at 2.857026 -5.406950 -1.655164 ESP Fit Center 7714 is at 2.816745 -3.805839 -1.930321 ESP Fit Center 7715 is at 2.762669 -4.216590 -1.930321 ESP Fit Center 7716 is at 2.816745 -4.627341 -1.930321 ESP Fit Center 7717 is at 2.975289 -5.010100 -1.930321 ESP Fit Center 7718 is at 3.197838 -3.797351 -2.151693 ESP Fit Center 7719 is at 3.123915 -4.216590 -2.151693 ESP Fit Center 7720 is at 3.599241 -2.795705 4.417242 ESP Fit Center 7721 is at 4.020637 -2.795705 4.375738 ESP Fit Center 7722 is at 3.809939 -2.430767 4.375738 ESP Fit Center 7723 is at 3.388544 -2.430767 4.375738 ESP Fit Center 7724 is at 3.177846 -2.795705 4.375738 ESP Fit Center 7725 is at 3.388544 -3.160644 4.375738 ESP Fit Center 7726 is at 3.809939 -3.160644 4.375738 ESP Fit Center 7727 is at 4.425838 -2.795705 4.252822 ESP Fit Center 7728 is at 4.315095 -2.382407 4.252822 ESP Fit Center 7729 is at 4.012540 -2.079852 4.252822 ESP Fit Center 7730 is at 3.599241 -1.969109 4.252822 ESP Fit Center 7731 is at 3.185943 -2.079852 4.252822 ESP Fit Center 7732 is at 2.883388 -2.382407 4.252822 ESP Fit Center 7733 is at 2.772645 -2.795705 4.252822 ESP Fit Center 7734 is at 2.883388 -3.209004 4.252822 ESP Fit Center 7735 is at 3.185943 -3.511559 4.252822 ESP Fit Center 7736 is at 3.599241 -3.622302 4.252822 ESP Fit Center 7737 is at 4.012540 -3.511559 4.252822 ESP Fit Center 7738 is at 4.315095 -3.209004 4.252822 ESP Fit Center 7739 is at 4.799273 -2.795705 4.053216 ESP Fit Center 7740 is at 4.726902 -2.385270 4.053216 ESP Fit Center 7741 is at 3.390858 -1.613905 4.053216 ESP Fit Center 7742 is at 2.999226 -1.756447 4.053216 ESP Fit Center 7743 is at 2.679964 -2.024340 4.053216 ESP Fit Center 7744 is at 2.471581 -2.385270 4.053216 ESP Fit Center 7745 is at 2.399210 -2.795705 4.053216 ESP Fit Center 7746 is at 2.471581 -3.206140 4.053216 ESP Fit Center 7747 is at 2.679964 -3.567071 4.053216 ESP Fit Center 7748 is at 2.999226 -3.834963 4.053216 ESP Fit Center 7749 is at 3.390858 -3.977506 4.053216 ESP Fit Center 7750 is at 3.807625 -3.977506 4.053216 ESP Fit Center 7751 is at 4.199257 -3.834963 4.053216 ESP Fit Center 7752 is at 4.518519 -3.567071 4.053216 ESP Fit Center 7753 is at 4.726902 -3.206140 4.053216 ESP Fit Center 7754 is at 5.126592 -2.795705 3.784592 ESP Fit Center 7755 is at 2.414458 -1.831813 3.784592 ESP Fit Center 7756 is at 2.198338 -2.187207 3.784592 ESP Fit Center 7757 is at 2.086117 -2.587731 3.784592 ESP Fit Center 7758 is at 2.086117 -3.003680 3.784592 ESP Fit Center 7759 is at 2.198338 -3.404204 3.784592 ESP Fit Center 7760 is at 2.414458 -3.759598 3.784592 ESP Fit Center 7761 is at 2.718448 -4.043505 3.784592 ESP Fit Center 7762 is at 3.087763 -4.234868 3.784592 ESP Fit Center 7763 is at 3.495011 -4.319495 3.784592 ESP Fit Center 7764 is at 3.909990 -4.291110 3.784592 ESP Fit Center 7765 is at 4.301922 -4.151817 3.784592 ESP Fit Center 7766 is at 4.641739 -3.911948 3.784592 ESP Fit Center 7767 is at 4.904240 -3.589292 3.784592 ESP Fit Center 7768 is at 5.069954 -3.207780 3.784592 ESP Fit Center 7769 is at 1.911578 -2.181446 3.457273 ESP Fit Center 7770 is at 1.815411 -2.587206 3.457273 ESP Fit Center 7771 is at 1.815411 -3.004205 3.457273 ESP Fit Center 7772 is at 1.911578 -3.409965 3.457273 ESP Fit Center 7773 is at 2.098727 -3.782609 3.457273 ESP Fit Center 7774 is at 2.366769 -4.102050 3.457273 ESP Fit Center 7775 is at 2.701254 -4.351065 3.457273 ESP Fit Center 7776 is at 3.084150 -4.516230 3.457273 ESP Fit Center 7777 is at 3.494815 -4.588641 3.457273 ESP Fit Center 7778 is at 3.911109 -4.564395 3.457273 ESP Fit Center 7779 is at 4.310591 -4.444798 3.457273 ESP Fit Center 7780 is at 4.671723 -4.236298 3.457273 ESP Fit Center 7781 is at 4.975038 -3.950135 3.457273 ESP Fit Center 7782 is at 5.204183 -3.601737 3.457273 ESP Fit Center 7783 is at 1.647270 -2.380801 3.083838 ESP Fit Center 7784 is at 1.603662 -2.795705 3.083838 ESP Fit Center 7785 is at 1.647270 -3.210610 3.083838 ESP Fit Center 7786 is at 1.776189 -3.607381 3.083838 ESP Fit Center 7787 is at 1.984784 -3.968678 3.083838 ESP Fit Center 7788 is at 2.263938 -4.278710 3.083838 ESP Fit Center 7789 is at 2.601452 -4.523928 3.083838 ESP Fit Center 7790 is at 2.982573 -4.693615 3.083838 ESP Fit Center 7791 is at 3.390647 -4.780353 3.083838 ESP Fit Center 7792 is at 4.934545 -4.278710 3.083838 ESP Fit Center 7793 is at 5.213699 -3.968678 3.083838 ESP Fit Center 7794 is at 1.480745 -2.795705 2.678637 ESP Fit Center 7795 is at 1.521452 -3.209004 2.678637 ESP Fit Center 7796 is at 1.642006 -3.606419 2.678637 ESP Fit Center 7797 is at 1.837776 -3.972679 2.678637 ESP Fit Center 7798 is at 2.101238 -4.293708 2.678637 ESP Fit Center 7799 is at 2.422268 -4.557171 2.678637 ESP Fit Center 7800 is at 1.526737 -3.404248 2.257242 ESP Fit Center 7801 is at 1.679357 -3.785475 2.257242 ESP Fit Center 7802 is at 1.901367 -4.130929 2.257242 ESP Fit Center 7803 is at 2.184742 -4.428124 2.257242 ESP Fit Center 7804 is at 2.101238 -4.293708 1.835847 ESP Fit Center 7805 is at 4.779843 -6.789756 -0.604959 ESP Fit Center 7806 is at 5.186305 -6.731315 -0.604959 ESP Fit Center 7807 is at 5.574362 -6.597008 -0.604959 ESP Fit Center 7808 is at 5.929989 -6.391687 -0.604959 ESP Fit Center 7809 is at 6.240331 -6.122773 -0.604959 ESP Fit Center 7810 is at 6.494174 -5.799987 -0.604959 ESP Fit Center 7811 is at 6.682341 -5.434993 -0.604959 ESP Fit Center 7812 is at 6.798032 -5.040985 -0.604959 ESP Fit Center 7813 is at 6.795562 -4.632202 -1.026354 ESP Fit Center 7814 is at 6.754856 -4.218904 -1.026354 ESP Fit Center 7815 is at 3.866353 -6.589438 -1.026354 ESP Fit Center 7816 is at 4.263768 -6.709992 -1.026354 ESP Fit Center 7817 is at 4.677066 -6.750699 -1.026354 ESP Fit Center 7818 is at 5.090364 -6.709992 -1.026354 ESP Fit Center 7819 is at 5.487779 -6.589438 -1.026354 ESP Fit Center 7820 is at 5.854039 -6.393668 -1.026354 ESP Fit Center 7821 is at 6.175069 -6.130206 -1.026354 ESP Fit Center 7822 is at 6.438531 -5.809176 -1.026354 ESP Fit Center 7823 is at 6.634301 -5.442916 -1.026354 ESP Fit Center 7824 is at 6.754856 -5.045501 -1.026354 ESP Fit Center 7825 is at 6.672646 -4.632202 -1.431555 ESP Fit Center 7826 is at 6.629037 -4.217298 -1.431555 ESP Fit Center 7827 is at 6.500119 -3.820527 -1.431555 ESP Fit Center 7828 is at 3.341762 -6.115207 -1.431555 ESP Fit Center 7829 is at 3.679276 -6.360425 -1.431555 ESP Fit Center 7830 is at 4.060398 -6.530112 -1.431555 ESP Fit Center 7831 is at 4.468471 -6.616850 -1.431555 ESP Fit Center 7832 is at 4.885661 -6.616850 -1.431555 ESP Fit Center 7833 is at 5.293734 -6.530112 -1.431555 ESP Fit Center 7834 is at 5.674856 -6.360425 -1.431555 ESP Fit Center 7835 is at 6.012369 -6.115207 -1.431555 ESP Fit Center 7836 is at 6.291524 -5.805175 -1.431555 ESP Fit Center 7837 is at 6.500119 -5.443878 -1.431555 ESP Fit Center 7838 is at 6.629037 -5.047107 -1.431555 ESP Fit Center 7839 is at 6.473040 -4.632202 -1.804990 ESP Fit Center 7840 is at 6.424630 -4.218022 -1.804990 ESP Fit Center 7841 is at 3.176551 -5.619107 -1.804990 ESP Fit Center 7842 is at 3.444594 -5.938547 -1.804990 ESP Fit Center 7843 is at 3.779079 -6.187562 -1.804990 ESP Fit Center 7844 is at 4.161975 -6.352727 -1.804990 ESP Fit Center 7845 is at 4.572639 -6.425138 -1.804990 ESP Fit Center 7846 is at 4.988934 -6.400892 -1.804990 ESP Fit Center 7847 is at 5.388415 -6.281295 -1.804990 ESP Fit Center 7848 is at 5.749547 -6.072795 -1.804990 ESP Fit Center 7849 is at 6.052862 -5.786633 -1.804990 ESP Fit Center 7850 is at 6.282007 -5.438234 -1.804990 ESP Fit Center 7851 is at 6.424630 -5.046383 -1.804990 ESP Fit Center 7852 is at 6.204417 -4.632202 -2.132309 ESP Fit Center 7853 is at 6.147778 -4.220128 -2.132309 ESP Fit Center 7854 is at 3.163941 -4.840177 -2.132309 ESP Fit Center 7855 is at 3.276163 -5.240701 -2.132309 ESP Fit Center 7856 is at 3.492283 -5.596095 -2.132309 ESP Fit Center 7857 is at 3.796273 -5.880002 -2.132309 ESP Fit Center 7858 is at 4.165587 -6.071365 -2.132309 ESP Fit Center 7859 is at 4.572836 -6.155993 -2.132309 ESP Fit Center 7860 is at 4.987815 -6.127607 -2.132309 ESP Fit Center 7861 is at 5.379747 -5.988315 -2.132309 ESP Fit Center 7862 is at 5.719564 -5.748445 -2.132309 ESP Fit Center 7863 is at 5.982064 -5.425789 -2.132309 ESP Fit Center 7864 is at 6.147778 -5.044277 -2.132309 ESP Fit Center 7865 is at 5.877098 -4.632202 -2.400933 ESP Fit Center 7866 is at 5.804727 -4.221767 -2.400933 ESP Fit Center 7867 is at 3.549405 -4.221767 -2.400933 ESP Fit Center 7868 is at 3.477034 -4.632202 -2.400933 ESP Fit Center 7869 is at 3.549405 -5.042638 -2.400933 ESP Fit Center 7870 is at 3.757788 -5.403568 -2.400933 ESP Fit Center 7871 is at 4.077050 -5.671460 -2.400933 ESP Fit Center 7872 is at 4.468683 -5.814003 -2.400933 ESP Fit Center 7873 is at 4.885449 -5.814003 -2.400933 ESP Fit Center 7874 is at 5.277082 -5.671460 -2.400933 ESP Fit Center 7875 is at 5.596344 -5.403568 -2.400933 ESP Fit Center 7876 is at 5.804727 -5.042638 -2.400933 ESP Fit Center 7877 is at 5.503662 -4.632202 -2.600538 ESP Fit Center 7878 is at 5.392919 -4.218904 -2.600538 ESP Fit Center 7879 is at 3.961213 -4.218904 -2.600538 ESP Fit Center 7880 is at 3.850470 -4.632202 -2.600538 ESP Fit Center 7881 is at 3.961213 -5.045501 -2.600538 ESP Fit Center 7882 is at 4.263768 -5.348056 -2.600538 ESP Fit Center 7883 is at 4.677066 -5.458799 -2.600538 ESP Fit Center 7884 is at 5.090364 -5.348056 -2.600538 ESP Fit Center 7885 is at 5.392919 -5.045501 -2.600538 ESP Fit Center 7886 is at 5.098461 -4.632202 -2.723455 ESP Fit Center 7887 is at 4.887763 -4.267264 -2.723455 ESP Fit Center 7888 is at 4.466368 -4.267264 -2.723455 ESP Fit Center 7889 is at 4.255671 -4.632202 -2.723455 ESP Fit Center 7890 is at 4.466368 -4.997141 -2.723455 ESP Fit Center 7891 is at 4.887763 -4.997141 -2.723455 ESP Fit Center 7892 is at 4.677066 -4.632202 -2.764959 ESP Fit Center 7893 is at 4.157865 -4.828683 3.212249 ESP Fit Center 7894 is at 4.579260 -4.828683 3.170745 ESP Fit Center 7895 is at 3.736470 -4.828683 3.170745 ESP Fit Center 7896 is at 3.947168 -5.193622 3.170745 ESP Fit Center 7897 is at 4.368563 -5.193622 3.170745 ESP Fit Center 7898 is at 4.984462 -4.828683 3.047829 ESP Fit Center 7899 is at 4.873719 -4.415385 3.047829 ESP Fit Center 7900 is at 3.331269 -4.828683 3.047829 ESP Fit Center 7901 is at 3.442012 -5.241981 3.047829 ESP Fit Center 7902 is at 3.744567 -5.544536 3.047829 ESP Fit Center 7903 is at 4.157865 -5.655279 3.047829 ESP Fit Center 7904 is at 4.571163 -5.544536 3.047829 ESP Fit Center 7905 is at 4.873719 -5.241981 3.047829 ESP Fit Center 7906 is at 5.357897 -4.828683 2.848224 ESP Fit Center 7907 is at 5.285526 -4.418248 2.848224 ESP Fit Center 7908 is at 2.957834 -4.828683 2.848224 ESP Fit Center 7909 is at 3.030204 -5.239118 2.848224 ESP Fit Center 7910 is at 3.238588 -5.600049 2.848224 ESP Fit Center 7911 is at 3.557849 -5.867941 2.848224 ESP Fit Center 7912 is at 3.949482 -6.010484 2.848224 ESP Fit Center 7913 is at 4.366249 -6.010484 2.848224 ESP Fit Center 7914 is at 4.757881 -5.867941 2.848224 ESP Fit Center 7915 is at 5.077143 -5.600049 2.848224 ESP Fit Center 7916 is at 5.285526 -5.239118 2.848224 ESP Fit Center 7917 is at 5.685216 -4.828683 2.579600 ESP Fit Center 7918 is at 2.644740 -5.036657 2.579600 ESP Fit Center 7919 is at 2.756962 -5.437181 2.579600 ESP Fit Center 7920 is at 2.973082 -5.792576 2.579600 ESP Fit Center 7921 is at 3.277072 -6.076483 2.579600 ESP Fit Center 7922 is at 3.646387 -6.267846 2.579600 ESP Fit Center 7923 is at 4.053635 -6.352473 2.579600 ESP Fit Center 7924 is at 4.468614 -6.324088 2.579600 ESP Fit Center 7925 is at 4.860546 -6.184795 2.579600 ESP Fit Center 7926 is at 5.200363 -5.944926 2.579600 ESP Fit Center 7927 is at 5.462863 -5.622270 2.579600 ESP Fit Center 7928 is at 5.628578 -5.240757 2.579600 ESP Fit Center 7929 is at 2.374035 -4.620183 2.252281 ESP Fit Center 7930 is at 2.374035 -5.037183 2.252281 ESP Fit Center 7931 is at 2.470201 -5.442943 2.252281 ESP Fit Center 7932 is at 2.657351 -5.815587 2.252281 ESP Fit Center 7933 is at 2.925393 -6.135028 2.252281 ESP Fit Center 7934 is at 3.259878 -6.384043 2.252281 ESP Fit Center 7935 is at 3.642774 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Center 7954 is at 5.493169 -6.311688 1.878845 ESP Fit Center 7955 is at 5.772323 -6.001656 1.878845 ESP Fit Center 7956 is at 5.980918 -5.640359 1.878845 ESP Fit Center 7957 is at 2.080075 -5.241981 1.473644 ESP Fit Center 7958 is at 2.200630 -5.639397 1.473644 ESP Fit Center 7959 is at 2.396400 -6.005657 1.473644 ESP Fit Center 7960 is at 2.659862 -6.326686 1.473644 ESP Fit Center 7961 is at 2.980892 -6.590148 1.473644 ESP Fit Center 7962 is at 3.347152 -6.785918 1.473644 ESP Fit Center 7963 is at 3.744567 -6.906473 1.473644 ESP Fit Center 7964 is at 4.157865 -6.947179 1.473644 ESP Fit Center 7965 is at 4.571163 -6.906473 1.473644 ESP Fit Center 7966 is at 4.968579 -6.785918 1.473644 ESP Fit Center 7967 is at 5.334839 -6.590148 1.473644 ESP Fit Center 7968 is at 5.655868 -6.326686 1.473644 ESP Fit Center 7969 is at 2.237981 -5.818452 1.052249 ESP Fit Center 7970 is at 2.459991 -6.163907 1.052249 ESP Fit Center 7971 is at 2.743366 -6.461102 1.052249 ESP Fit Center 7972 is at 3.077865 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Fit Center 7991 is at -7.142931 -0.480020 2.998483 ESP Fit Center 7992 is at -6.935386 -0.839499 2.998483 ESP Fit Center 7993 is at -6.617409 -1.106313 2.998483 ESP Fit Center 7994 is at -7.449512 0.549772 2.810107 ESP Fit Center 7995 is at -7.564041 0.141013 2.810107 ESP Fit Center 7996 is at -7.564041 -0.283487 2.810107 ESP Fit Center 7997 is at -7.449512 -0.692245 2.810107 ESP Fit Center 7998 is at -7.228949 -1.054946 2.810107 ESP Fit Center 7999 is at -6.918709 -1.344690 2.810107 ESP Fit Center 8000 is at -7.642064 0.904843 2.573983 ESP Fit Center 8001 is at -7.813965 0.533285 2.573983 ESP Fit Center 8002 is at -7.901973 0.133461 2.573983 ESP Fit Center 8003 is at -7.082283 -1.638271 2.573983 ESP Fit Center 8004 is at -7.968586 0.933428 2.294509 ESP Fit Center 8005 is at -8.123503 0.546464 2.294509 ESP Fit Center 8006 is at -7.789257 1.624643 1.976890 ESP Fit Center 8007 is at -8.050410 1.301211 1.976890 ESP Fit Center 8008 is at -8.253146 0.938296 1.976890 ESP Fit Center 8009 is at -7.903296 1.812252 1.627044 ESP Fit Center 8010 is at -8.174750 1.494421 1.627044 ESP Fit Center 8011 is at -8.393142 1.138037 1.627044 ESP Fit Center 8012 is at -7.664596 2.227757 1.251488 ESP Fit Center 8013 is at -7.981804 1.963774 1.251488 ESP Fit Center 8014 is at -8.257196 1.656418 1.251488 ESP Fit Center 8015 is at -8.484902 1.312241 1.251488 ESP Fit Center 8016 is at -7.120122 2.652136 0.857217 ESP Fit Center 8017 is at -7.488434 2.472498 0.857217 ESP Fit Center 8018 is at -7.828161 2.243349 0.857217 ESP Fit Center 8019 is at -8.132690 1.969150 0.857217 ESP Fit Center 8020 is at -8.396094 1.655237 0.857217 ESP Fit Center 8021 is at -8.613247 1.307720 0.857217 ESP Fit Center 8022 is at -6.332662 2.905373 0.451576 ESP Fit Center 8023 is at -6.743881 2.832864 0.451576 ESP Fit Center 8024 is at -7.141007 2.703830 0.451576 ESP Fit Center 8025 is at -7.516311 2.520783 0.451576 ESP Fit Center 8026 is at -7.862486 2.287284 0.451576 ESP Fit Center 8027 is at -8.172796 2.007880 0.451576 ESP Fit Center 8028 is at -8.441200 1.688008 0.451576 ESP Fit Center 8029 is at -8.662475 1.333894 0.451576 ESP Fit Center 8030 is at -5.915353 2.919946 0.042122 ESP Fit Center 8031 is at -6.332662 2.905373 0.042122 ESP Fit Center 8032 is at -6.743881 2.832864 0.042122 ESP Fit Center 8033 is at -7.141007 2.703830 0.042122 ESP Fit Center 8034 is at -7.516311 2.520783 0.042122 ESP Fit Center 8035 is at -7.862486 2.287284 0.042122 ESP Fit Center 8036 is at -8.172796 2.007880 0.042122 ESP Fit Center 8037 is at -8.441200 1.688008 0.042122 ESP Fit Center 8038 is at -8.662475 1.333894 0.042122 ESP Fit Center 8039 is at -5.917299 2.864226 -0.363519 ESP Fit Center 8040 is at -6.326834 2.849925 -0.363519 ESP Fit Center 8041 is at -6.730393 2.778766 -0.363519 ESP Fit Center 8042 is at -7.120122 2.652136 -0.363519 ESP Fit Center 8043 is at -7.488434 2.472498 -0.363519 ESP Fit Center 8044 is at -7.828161 2.243349 -0.363519 ESP Fit Center 8045 is at -8.132690 1.969150 -0.363519 ESP Fit Center 8046 is at -8.396094 1.655237 -0.363519 ESP Fit Center 8047 is at -8.613247 1.307720 -0.363519 ESP Fit Center 8048 is at -7.664596 2.227757 -0.757790 ESP Fit Center 8049 is at -7.981804 1.963774 -0.757790 ESP Fit Center 8050 is at -8.257196 1.656418 -0.757790 ESP Fit Center 8051 is at -8.484902 1.312241 -0.757790 ESP Fit Center 8052 is at -8.660068 0.938577 -0.757790 ESP Fit Center 8053 is at -8.174750 1.494421 -1.133346 ESP Fit Center 8054 is at -8.393142 1.138037 -1.133346 ESP Fit Center 8055 is at -8.553095 0.751878 -1.133346 ESP Fit Center 8056 is at -8.253146 0.938296 -1.483192 ESP Fit Center 8057 is at -8.391634 0.546339 -1.483192 ESP Fit Center 8058 is at -8.461888 0.136615 -1.483192 ESP Fit Center 8059 is at -8.123503 0.546464 -1.800810 ESP Fit Center 8060 is at -8.202388 0.137174 -1.800810 ESP Fit Center 8061 is at -8.202388 -0.279648 -1.800810 ESP Fit Center 8062 is at -8.123503 -0.688938 -1.800810 ESP Fit Center 8063 is at -7.968586 -1.075902 -1.800810 ESP Fit Center 8064 is at -7.901973 -0.275935 -2.080285 ESP Fit Center 8065 is at -7.813965 -0.675759 -2.080285 ESP Fit Center 8066 is at -7.642064 -1.047316 -2.080285 ESP Fit Center 8067 is at -7.449512 -0.692245 -2.316409 ESP Fit Center 8068 is at -5.653898 -4.336736 0.926624 ESP Fit Center 8069 is at -5.238190 -4.356539 0.926624 ESP Fit Center 8070 is at -5.650354 -4.575121 0.580853 ESP Fit Center 8071 is at -5.239438 -4.592577 0.580853 ESP Fit Center 8072 is at -5.750091 -4.744247 0.203807 ESP Fit Center 8073 is at -5.342353 -4.776337 0.203807 ESP Fit Center 8074 is at -5.655415 -4.881678 -0.196089 ESP Fit Center 8075 is at -5.237794 -4.897685 -0.196089 ESP Fit Center 8076 is at -5.551012 -4.954253 -0.609903 ESP Fit Center 8077 is at -5.133693 -4.954253 -0.609903 ESP Fit Center 8078 is at -5.963669 -4.892055 -1.028392 ESP Fit Center 8079 is at -5.551012 -4.954253 -1.028392 ESP Fit Center 8080 is at -5.133693 -4.954253 -1.028392 ESP Fit Center 8081 is at -4.721036 -4.892055 -1.028392 ESP Fit Center 8082 is at -6.065699 -4.802108 -1.442206 ESP Fit Center 8083 is at -5.655415 -4.881678 -1.442206 ESP Fit Center 8084 is at -5.237794 -4.897685 -1.442206 ESP Fit Center 8085 is at -4.822623 -4.849756 -1.442206 ESP Fit Center 8086 is at -6.147789 -4.648768 -1.842102 ESP Fit Center 8087 is at -5.750091 -4.744247 -1.842102 ESP Fit Center 8088 is at -5.342353 -4.776337 -1.842102 ESP Fit Center 8089 is at -4.934614 -4.744247 -1.842102 ESP Fit Center 8090 is at -4.536916 -4.648768 -1.842102 ESP Fit Center 8091 is at -7.551964 -1.171083 -2.219147 ESP Fit Center 8092 is at -6.052410 -4.488471 -2.219147 ESP Fit Center 8093 is at -5.650354 -4.575121 -2.219147 ESP Fit Center 8094 is at -5.239438 -4.592577 -2.219147 ESP Fit Center 8095 is at -4.831482 -4.540336 -2.219147 ESP Fit Center 8096 is at -4.438224 -4.419902 -2.219147 ESP Fit Center 8097 is at -7.063123 -0.816661 -2.564919 ESP Fit Center 8098 is at -7.288127 -1.166774 -2.564919 ESP Fit Center 8099 is at -7.442806 -1.553142 -2.564919 ESP Fit Center 8100 is at -6.436917 -4.065731 -2.564919 ESP Fit Center 8101 is at -6.058346 -4.238618 -2.564919 ESP Fit Center 8102 is at -5.653898 -4.336736 -2.564919 ESP Fit Center 8103 is at -5.238190 -4.356539 -2.564919 ESP Fit Center 8104 is at -4.826246 -4.297310 -2.564919 ESP Fit Center 8105 is at -4.432956 -4.161191 -2.564919 ESP Fit Center 8106 is at -4.072534 -3.953101 -2.564919 ESP Fit Center 8107 is at -3.613890 -1.370218 -2.871693 ESP Fit Center 8108 is at -4.109416 -0.718365 -2.871693 ESP Fit Center 8109 is at -4.450276 -0.487256 -2.871693 ESP Fit Center 8110 is at -4.832849 -0.334825 -2.871693 ESP Fit Center 8111 is at -6.411124 -0.593570 -2.871693 ESP Fit Center 8112 is at -6.724999 -0.860178 -2.871693 ESP Fit Center 8113 is at -6.974223 -1.188026 -2.871693 ESP Fit Center 8114 is at -7.147143 -1.561786 -2.871693 ESP Fit Center 8115 is at -7.235672 -1.963979 -2.871693 ESP Fit Center 8116 is at -7.235672 -2.375801 -2.871693 ESP Fit Center 8117 is at -6.724999 -3.479603 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-4.200744 -1.754379 -3.341860 ESP Fit Center 8154 is at -4.411705 -1.388984 -3.341860 ESP Fit Center 8155 is at -4.734915 -1.117778 -3.341860 ESP Fit Center 8156 is at -5.131392 -0.973473 -3.341860 ESP Fit Center 8157 is at -5.553313 -0.973473 -3.341860 ESP Fit Center 8158 is at -5.949790 -1.117778 -3.341860 ESP Fit Center 8159 is at -6.273000 -1.388984 -3.341860 ESP Fit Center 8160 is at -6.483961 -1.754379 -3.341860 ESP Fit Center 8161 is at -6.557227 -2.169890 -3.341860 ESP Fit Center 8162 is at -6.483961 -2.585402 -3.341860 ESP Fit Center 8163 is at -6.273000 -2.950797 -3.341860 ESP Fit Center 8164 is at -5.949790 -3.222002 -3.341860 ESP Fit Center 8165 is at -5.553313 -3.366308 -3.341860 ESP Fit Center 8166 is at -5.131392 -3.366308 -3.341860 ESP Fit Center 8167 is at -4.734915 -3.222002 -3.341860 ESP Fit Center 8168 is at -4.411705 -2.950797 -3.341860 ESP Fit Center 8169 is at -4.200744 -2.585402 -3.341860 ESP Fit Center 8170 is at -4.517038 -2.169890 -3.494751 ESP Fit Center 8171 is at -4.627609 -1.757233 -3.494751 ESP Fit Center 8172 is at -4.929695 -1.455147 -3.494751 ESP Fit Center 8173 is at -5.342353 -1.344576 -3.494751 ESP Fit Center 8174 is at -5.755010 -1.455147 -3.494751 ESP Fit Center 8175 is at -6.057096 -1.757233 -3.494751 ESP Fit Center 8176 is at -6.167667 -2.169890 -3.494751 ESP Fit Center 8177 is at -6.057096 -2.582548 -3.494751 ESP Fit Center 8178 is at -5.755010 -2.884634 -3.494751 ESP Fit Center 8179 is at -5.342353 -2.995205 -3.494751 ESP Fit Center 8180 is at -4.929695 -2.884634 -3.494751 ESP Fit Center 8181 is at -4.627609 -2.582548 -3.494751 ESP Fit Center 8182 is at -4.925034 -2.169890 -3.587874 ESP Fit Center 8183 is at -5.133693 -1.808482 -3.587874 ESP Fit Center 8184 is at -5.551012 -1.808482 -3.587874 ESP Fit Center 8185 is at -5.759671 -2.169890 -3.587874 ESP Fit Center 8186 is at -5.551012 -2.531299 -3.587874 ESP Fit Center 8187 is at -5.133693 -2.531299 -3.587874 ESP Fit Center 8188 is at -5.342353 -2.169890 -3.619147 ESP Fit Center 8189 is at -1.256591 -1.324299 2.854262 ESP Fit Center 8190 is at -0.848091 -1.324299 2.826320 ESP Fit Center 8191 is at -1.052341 -0.970528 2.826320 ESP Fit Center 8192 is at -1.460841 -0.970528 2.826320 ESP Fit Center 8193 is at -1.665091 -1.324299 2.826320 ESP Fit Center 8194 is at -1.460841 -1.678071 2.826320 ESP Fit Center 8195 is at -1.052341 -1.678071 2.826320 ESP Fit Center 8196 is at -0.447201 -1.324299 2.743014 ESP Fit Center 8197 is at -1.256591 -2.133690 2.743014 ESP Fit Center 8198 is at -0.851896 -2.025252 2.743014 ESP Fit Center 8199 is at -0.555639 -1.728994 2.743014 ESP Fit Center 8200 is at -0.061388 -1.324299 2.605896 ESP Fit Center 8201 is at -1.049047 -2.501345 2.605896 ESP Fit Center 8202 is at -0.658990 -2.359376 2.605896 ESP Fit Center 8203 is at -0.341013 -2.092561 2.605896 ESP Fit Center 8204 is at -0.133468 -1.733083 2.605896 ESP Fit Center 8205 is at 0.302160 -1.324299 2.417521 ESP Fit Center 8206 is at -0.939454 -2.850448 2.417521 ESP Fit Center 8207 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ESP Fit Center 8716 is at -6.682397 1.887148 2.905923 ESP Fit Center 8717 is at -6.989440 1.600390 2.905923 ESP Fit Center 8718 is at -7.207730 1.241426 2.905923 ESP Fit Center 8719 is at -7.321079 0.836880 2.905923 ESP Fit Center 8720 is at -7.321079 0.416754 2.905923 ESP Fit Center 8721 is at -4.694877 2.101525 2.610107 ESP Fit Center 8722 is at -5.064562 2.314963 2.610107 ESP Fit Center 8723 is at -5.473504 2.437392 2.610107 ESP Fit Center 8724 is at -5.899657 2.462213 2.610107 ESP Fit Center 8725 is at -6.320047 2.388087 2.610107 ESP Fit Center 8726 is at -6.712011 2.219010 2.610107 ESP Fit Center 8727 is at -7.054417 1.964098 2.610107 ESP Fit Center 8728 is at -7.328807 1.637093 2.610107 ESP Fit Center 8729 is at -7.520389 1.255623 2.610107 ESP Fit Center 8730 is at -5.070897 2.575898 2.267416 ESP Fit Center 8731 is at -5.478021 2.681309 2.267416 ESP Fit Center 8732 is at -5.898030 2.702610 2.267416 ESP Fit Center 8733 is at -6.313729 2.638927 2.267416 ESP Fit Center 8734 is at 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ESP Fit Center 8753 is at -6.613606 2.882079 1.067416 ESP Fit Center 8754 is at -6.992757 2.705278 1.067416 ESP Fit Center 8755 is at -5.898797 2.987975 0.650661 ESP Fit Center 8756 is at -6.318694 2.931096 0.650661 ESP Fit Center 8757 is at -5.561015 2.828389 -0.714563 ESP Fit Center 8758 is at -5.977771 2.864851 -0.714563 ESP Fit Center 8759 is at -6.394526 2.828389 -0.714563 ESP Fit Center 8760 is at -6.798619 2.720113 -0.714563 ESP Fit Center 8761 is at -7.177771 2.543312 -0.714563 ESP Fit Center 8762 is at -5.660505 2.806999 -1.131319 ESP Fit Center 8763 is at -6.083810 2.826009 -1.131319 ESP Fit Center 8764 is at -6.503707 2.769130 -1.131319 ESP Fit Center 8765 is at -6.906700 2.638190 -1.131319 ESP Fit Center 8766 is at -7.279837 2.437397 -1.131319 ESP Fit Center 8767 is at -7.611124 2.173204 -1.131319 ESP Fit Center 8768 is at -7.889914 1.854104 -1.131319 ESP Fit Center 8769 is at -5.040901 2.516309 -1.535411 ESP Fit Center 8770 is at -5.446072 2.656541 -1.535411 ESP Fit Center 8771 is at -5.870461 2.717558 -1.535411 ESP Fit Center 8772 is at -6.298728 2.697158 -1.535411 ESP Fit Center 8773 is at -6.715395 2.596075 -1.535411 ESP Fit Center 8774 is at -7.105402 2.417965 -1.535411 ESP Fit Center 8775 is at -7.454653 2.169264 -1.535411 ESP Fit Center 8776 is at -7.750527 1.858961 -1.535411 ESP Fit Center 8777 is at -7.982328 1.498272 -1.535411 ESP Fit Center 8778 is at -8.141679 1.100231 -1.535411 ESP Fit Center 8779 is at -4.878340 2.228725 -1.914563 ESP Fit Center 8780 is at -5.255910 2.413932 -1.914563 ESP Fit Center 8781 is at -5.663034 2.519343 -1.914563 ESP Fit Center 8782 is at -6.083043 2.540644 -1.914563 ESP Fit Center 8783 is at -6.498742 2.476961 -1.914563 ESP Fit Center 8784 is at -6.893113 2.330902 -1.914563 ESP Fit Center 8785 is at -7.250009 2.108447 -1.914563 ESP Fit Center 8786 is at -7.554820 1.818703 -1.914563 ESP Fit Center 8787 is at -7.795066 1.473532 -1.914563 ESP Fit Center 8788 is at -7.960912 1.087065 -1.914563 ESP Fit Center 8789 is at 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ESP Fit Center 9060 is at -2.886737 -5.566646 0.922054 ESP Fit Center 9061 is at -2.478999 -5.534557 0.922054 ESP Fit Center 9062 is at -2.081301 -5.439078 0.922054 ESP Fit Center 9063 is at -1.703435 -5.282561 0.922054 ESP Fit Center 9064 is at -1.354706 -5.068859 0.922054 ESP Fit Center 9065 is at -1.043701 -4.803236 0.922054 ESP Fit Center 9066 is at -0.778078 -4.492231 0.922054 ESP Fit Center 9067 is at -0.564376 -4.143502 0.922054 ESP Fit Center 9068 is at -4.992747 -4.697013 0.522158 ESP Fit Center 9069 is at -4.702942 -4.998140 0.522158 ESP Fit Center 9070 is at -4.370567 -5.251498 0.522158 ESP Fit Center 9071 is at -4.003412 -5.451151 0.522158 ESP Fit Center 9072 is at -3.610083 -5.592417 0.522158 ESP Fit Center 9073 is at -3.199800 -5.671987 0.522158 ESP Fit Center 9074 is at -2.782179 -5.687995 0.522158 ESP Fit Center 9075 is at -2.367008 -5.640065 0.522158 ESP Fit Center 9076 is at -1.964019 -5.529322 0.522158 ESP Fit Center 9077 is at -1.582659 -5.358361 0.522158 ESP Fit 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ESP Fit Center 9259 is at -3.007397 3.909310 1.929646 ESP Fit Center 9260 is at -3.294594 3.608106 1.929646 ESP Fit Center 9261 is at -3.519598 3.257993 1.929646 ESP Fit Center 9262 is at -3.015732 4.204466 1.583875 ESP Fit Center 9263 is at -3.324474 3.932739 1.583875 ESP Fit Center 9264 is at -3.582852 3.612744 1.583875 ESP Fit Center 9265 is at -3.416859 4.097913 1.206830 ESP Fit Center 9266 is at -3.682483 3.786908 1.206830 ESP Fit Center 9267 is at -3.390028 4.292817 0.806933 ESP Fit Center 9268 is at -3.679833 3.991690 0.806933 ESP Fit Center 9269 is at -3.620629 4.154035 0.393119 ESP Fit Center 9270 is at -3.880823 3.827763 0.393119 ESP Fit Center 9271 is at -3.314713 4.437884 -0.025370 ESP Fit Center 9272 is at -3.620629 4.154035 -0.025370 ESP Fit Center 9273 is at -3.880823 3.827763 -0.025370 ESP Fit Center 9274 is at -3.390028 4.292817 -0.439184 ESP Fit Center 9275 is at -3.679833 3.991690 -0.439184 ESP Fit Center 9276 is at -3.920275 3.649855 -0.439184 ESP Fit Center 9277 is 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is at 1.502312 1.325245 -2.953778 ESP Fit Center 9333 is at 1.209859 1.729940 -3.037084 ESP Fit Center 9334 is at 1.005610 2.083712 -3.037084 ESP Fit Center 9335 is at 0.597110 2.083712 -3.037084 ESP Fit Center 9336 is at 0.392860 1.729940 -3.037084 ESP Fit Center 9337 is at 0.597110 1.376169 -3.037084 ESP Fit Center 9338 is at 1.005610 1.376169 -3.037084 ESP Fit Center 9339 is at 0.801360 1.729940 -3.065026 ESP Fit Center 9340 is at -0.318647 2.680771 3.120498 ESP Fit Center 9341 is at 0.089853 2.680771 3.092556 ESP Fit Center 9342 is at -0.114397 3.034542 3.092556 ESP Fit Center 9343 is at -0.522897 3.034542 3.092556 ESP Fit Center 9344 is at -0.727147 2.680771 3.092556 ESP Fit Center 9345 is at -0.522897 2.327000 3.092556 ESP Fit Center 9346 is at -0.114397 2.327000 3.092556 ESP Fit Center 9347 is at 0.490743 2.680771 3.009250 ESP Fit Center 9348 is at -1.019600 3.085466 3.009250 ESP Fit Center 9349 is at -1.128037 2.680771 3.009250 ESP Fit Center 9350 is at -1.019600 2.276076 3.009250 ESP Fit Center 9351 is at -0.723342 1.979818 3.009250 ESP Fit Center 9352 is at -0.318647 1.871381 3.009250 ESP Fit Center 9353 is at 0.086048 1.979818 3.009250 ESP Fit Center 9354 is at 0.382305 2.276076 3.009250 ESP Fit Center 9355 is at 0.876556 2.680771 2.872132 ESP Fit Center 9356 is at -1.441771 3.089555 2.872132 ESP Fit Center 9357 is at -0.916249 1.645695 2.872132 ESP Fit Center 9358 is at -0.526192 1.503726 2.872132 ESP Fit Center 9359 is at -0.111102 1.503726 2.872132 ESP Fit Center 9360 is at -0.425020 1.125653 2.683756 ESP Fit Center 9361 is at -1.527788 3.664481 -2.442760 ESP Fit Center 9362 is at -1.748352 3.301779 -2.442760 ESP Fit Center 9363 is at -1.234226 3.449033 -2.631136 ESP Fit Center 9364 is at -1.441771 3.089555 -2.631136 ESP Fit Center 9365 is at -1.513850 2.680771 -2.631136 ESP Fit Center 9366 is at -1.441771 2.271987 -2.631136 ESP Fit Center 9367 is at 0.382305 3.085466 -2.768254 ESP Fit Center 9368 is at 0.086048 3.381724 -2.768254 ESP Fit Center 9369 is at -0.318647 3.490161 -2.768254 ESP Fit Center 9370 is at -0.723342 3.381724 -2.768254 ESP Fit Center 9371 is at -1.019600 3.085466 -2.768254 ESP Fit Center 9372 is at -1.128037 2.680771 -2.768254 ESP Fit Center 9373 is at -1.019600 2.276076 -2.768254 ESP Fit Center 9374 is at -0.723342 1.979818 -2.768254 ESP Fit Center 9375 is at 0.089853 2.680771 -2.851560 ESP Fit Center 9376 is at -0.114397 3.034542 -2.851560 ESP Fit Center 9377 is at -0.522897 3.034542 -2.851560 ESP Fit Center 9378 is at -0.727147 2.680771 -2.851560 ESP Fit Center 9379 is at -0.522897 2.327000 -2.851560 ESP Fit Center 9380 is at -0.318647 2.680771 -2.879502 ESP Fit Center 9381 is at -0.111700 3.986534 3.231818 ESP Fit Center 9382 is at 0.296800 3.986534 3.203876 ESP Fit Center 9383 is at 0.092550 4.340305 3.203876 ESP Fit Center 9384 is at -0.315950 4.340305 3.203876 ESP Fit Center 9385 is at -0.520200 3.986534 3.203876 ESP Fit Center 9386 is at -0.315950 3.632762 3.203876 ESP Fit Center 9387 is at 0.092550 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9406 is at -1.234823 3.577750 2.983452 ESP Fit Center 9407 is at 0.803879 3.218272 2.983452 ESP Fit Center 9408 is at -0.218073 5.541652 2.795076 ESP Fit Center 9409 is at -0.633694 5.455284 2.795076 ESP Fit Center 9410 is at -1.010601 5.259987 2.795076 ESP Fit Center 9411 is at -1.320841 4.970243 2.795076 ESP Fit Center 9412 is at -1.541404 4.607542 2.795076 ESP Fit Center 9413 is at -1.655933 4.198784 2.795076 ESP Fit Center 9414 is at -1.655933 3.774283 2.795076 ESP Fit Center 9415 is at -1.541404 3.365525 2.795076 ESP Fit Center 9416 is at -0.009200 5.877021 2.558952 ESP Fit Center 9417 is at -0.417996 5.854856 2.558952 ESP Fit Center 9418 is at -0.812469 5.745332 2.558952 ESP Fit Center 9419 is at -1.905857 4.591056 2.558952 ESP Fit Center 9420 is at -1.993865 4.191231 2.558952 ESP Fit Center 9421 is at -1.993865 3.781836 2.558952 ESP Fit Center 9422 is at -0.423726 6.156725 2.279478 ESP Fit Center 9423 is at -0.423009 6.417592 1.961859 ESP Fit Center 9424 is at -0.625148 6.766295 -0.772821 ESP Fit Center 9425 is at -0.528387 6.617395 -1.148377 ESP Fit Center 9426 is at -0.934814 6.519821 -1.148377 ESP Fit Center 9427 is at -0.423009 6.417592 -1.498223 ESP Fit Center 9428 is at -0.829382 6.330012 -1.498223 ESP Fit Center 9429 is at -1.215108 6.175014 -1.498223 ESP Fit Center 9430 is at -2.483526 4.604109 -1.498223 ESP Fit Center 9431 is at -0.423726 6.156725 -1.815841 ESP Fit Center 9432 is at -0.828799 6.058455 -1.815841 ESP Fit Center 9433 is at -1.207954 5.885301 -1.815841 ESP Fit Center 9434 is at -1.547487 5.643520 -1.815841 ESP Fit Center 9435 is at -1.835127 5.341852 -1.815841 ESP Fit Center 9436 is at -2.060478 4.991199 -1.815841 ESP Fit Center 9437 is at -2.215396 4.604234 -1.815841 ESP Fit Center 9438 is at -2.294280 4.194945 -1.815841 ESP Fit Center 9439 is at -0.417996 5.854856 -2.095316 ESP Fit Center 9440 is at -0.812469 5.745332 -2.095316 ESP Fit Center 9441 is at -1.174175 5.553567 -2.095316 ESP Fit Center 9442 is at -1.486201 5.288530 -2.095316 ESP Fit Center 9443 is at -1.733956 4.962613 -2.095316 ESP Fit Center 9444 is at -1.905857 4.591056 -2.095316 ESP Fit Center 9445 is at -1.993865 4.191231 -2.095316 ESP Fit Center 9446 is at -0.218073 5.541652 -2.331440 ESP Fit Center 9447 is at -0.633694 5.455284 -2.331440 ESP Fit Center 9448 is at -1.010601 5.259987 -2.331440 ESP Fit Center 9449 is at -1.320841 4.970243 -2.331440 ESP Fit Center 9450 is at -1.541404 4.607542 -2.331440 ESP Fit Center 9451 is at -1.655933 4.198784 -2.331440 ESP Fit Center 9452 is at -0.319244 5.163579 -2.519816 ESP Fit Center 9453 is at -0.709301 5.021610 -2.519816 ESP Fit Center 9454 is at -1.027278 4.754795 -2.519816 ESP Fit Center 9455 is at -1.234823 4.395317 -2.519816 ESP Fit Center 9456 is at -1.306903 3.986534 -2.519816 ESP Fit Center 9457 is at -0.111700 4.795924 -2.656934 ESP Fit Center 9458 is at -0.516395 4.687486 -2.656934 ESP Fit Center 9459 is at -0.812652 4.391229 -2.656934 ESP Fit Center 9460 is at -0.921090 3.986534 -2.656934 ESP Fit Center 9461 is at 0.589253 3.581838 -2.656934 ESP Fit Center 9462 is at 0.296800 3.986534 -2.740240 ESP Fit Center 9463 is at 0.092550 4.340305 -2.740240 ESP Fit Center 9464 is at -0.315950 4.340305 -2.740240 ESP Fit Center 9465 is at -0.520200 3.986534 -2.740240 ESP Fit Center 9466 is at -0.315950 3.632762 -2.740240 ESP Fit Center 9467 is at 0.092550 3.632762 -2.740240 ESP Fit Center 9468 is at -0.111700 3.986534 -2.768182 ESP Fit Center 9469 is at 2.065380 2.254689 2.882485 ESP Fit Center 9470 is at 2.473880 2.254689 2.854543 ESP Fit Center 9471 is at 2.269630 2.608460 2.854543 ESP Fit Center 9472 is at 1.861130 2.608460 2.854543 ESP Fit Center 9473 is at 1.656880 2.254689 2.854543 ESP Fit Center 9474 is at 1.861130 1.900918 2.854543 ESP Fit Center 9475 is at 2.269630 1.900918 2.854543 ESP Fit Center 9476 is at 2.874770 2.254689 2.771237 ESP Fit Center 9477 is at 1.364427 2.659384 2.771237 ESP Fit Center 9478 is at 2.065380 1.445299 2.771237 ESP Fit Center 9479 is at 2.470075 1.553737 2.771237 ESP Fit Center 9480 is at 2.766333 1.849994 2.771237 ESP Fit Center 9481 is at 3.260583 2.254689 2.634119 ESP Fit Center 9482 is at 2.272925 1.077644 2.634119 ESP Fit Center 9483 is at 2.662982 1.219613 2.634119 ESP Fit Center 9484 is at 2.980959 1.486427 2.634119 ESP Fit Center 9485 is at 3.188504 1.845906 2.634119 ESP Fit Center 9486 is at 3.624132 2.254689 2.445744 ESP Fit Center 9487 is at 3.397208 3.064592 -2.680773 ESP Fit Center 9488 is at 0.856239 3.238399 -2.680773 ESP Fit Center 9489 is at 3.188504 2.663473 -2.869148 ESP Fit Center 9490 is at 2.980959 3.022951 -2.869148 ESP Fit Center 9491 is at 1.467778 3.289766 -2.869148 ESP Fit Center 9492 is at 1.149801 3.022951 -2.869148 ESP Fit Center 9493 is at 2.874770 2.254689 -3.006266 ESP Fit Center 9494 is at 2.766333 2.659384 -3.006266 ESP Fit Center 9495 is at 2.470075 2.955642 -3.006266 ESP Fit Center 9496 is at 2.065380 3.064079 -3.006266 ESP Fit Center 9497 is at 1.660685 2.955642 -3.006266 ESP Fit Center 9498 is at 1.364427 2.659384 -3.006266 ESP Fit Center 9499 is at 1.255990 2.254689 -3.006266 ESP Fit Center 9500 is at 1.660685 1.553737 -3.006266 ESP Fit Center 9501 is at 2.473880 2.254689 -3.089572 ESP Fit Center 9502 is at 2.269630 2.608460 -3.089572 ESP Fit Center 9503 is at 1.861130 2.608460 -3.089572 ESP Fit Center 9504 is at 1.656880 2.254689 -3.089572 ESP Fit Center 9505 is at 1.861130 1.900918 -3.089572 ESP Fit Center 9506 is at 2.269630 1.900918 -3.089572 ESP Fit Center 9507 is at 2.065380 2.254689 -3.117515 ESP Fit Center 9508 is at 1.209578 4.518523 3.176463 ESP Fit Center 9509 is at 1.618078 4.518523 3.148521 ESP Fit Center 9510 is at 1.413828 4.872294 3.148521 ESP Fit Center 9511 is at 1.005328 4.872294 3.148521 ESP Fit Center 9512 is at 0.801078 4.518523 3.148521 ESP Fit Center 9513 is at 1.005328 4.164752 3.148521 ESP Fit Center 9514 is at 1.413828 4.164752 3.148521 ESP Fit Center 9515 is at 2.018968 4.518523 3.065215 ESP Fit Center 9516 is at 1.910530 4.923218 3.065215 ESP Fit Center 9517 is at 1.614273 5.219476 3.065215 ESP Fit Center 9518 is at 1.209578 5.327913 3.065215 ESP Fit Center 9519 is at 0.804883 5.219476 3.065215 ESP Fit Center 9520 is at 0.508625 4.923218 3.065215 ESP Fit Center 9521 is at 1.209578 3.709133 3.065215 ESP Fit Center 9522 is at 1.614273 3.817571 3.065215 ESP Fit Center 9523 is at 1.910530 4.113828 3.065215 ESP Fit Center 9524 is at 2.404781 4.518523 2.928097 ESP Fit Center 9525 is at 2.332701 4.927307 2.928097 ESP Fit Center 9526 is at 2.125157 5.286785 2.928097 ESP Fit Center 9527 is at 1.807179 5.553600 2.928097 ESP Fit Center 9528 is at 1.417123 5.695569 2.928097 ESP Fit Center 9529 is at 1.002033 5.695569 2.928097 ESP Fit Center 9530 is at 0.611976 5.553600 2.928097 ESP Fit Center 9531 is at 0.293999 5.286785 2.928097 ESP Fit Center 9532 is at 1.417123 3.341478 2.928097 ESP Fit Center 9533 is at 2.710527 4.939069 2.739722 ESP Fit Center 9534 is at 2.541406 5.328426 2.739722 ESP Fit Center 9535 is at 2.273509 5.657715 2.739722 ESP Fit Center 9536 is at 1.926705 5.902516 2.739722 ESP Fit Center 9537 is at 1.526715 6.044672 2.739722 ESP Fit Center 9538 is at 1.103205 6.073641 2.739722 ESP Fit Center 9539 is at 0.687584 5.987274 2.739722 ESP Fit Center 9540 is at 0.310676 5.791976 2.739722 ESP Fit Center 9541 is at 2.927857 5.313484 2.503597 ESP Fit Center 9542 is at 2.716792 5.664278 2.503597 ESP Fit Center 9543 is at 2.435251 5.961497 2.503597 ESP Fit Center 9544 is at 2.096399 6.191245 2.503597 ESP Fit Center 9545 is at 0.903282 6.386846 2.503597 ESP Fit Center 9546 is at 0.508809 6.277321 2.503597 ESP Fit Center 9547 is at 0.147103 6.085557 2.503597 ESP Fit Center 9548 is at 3.054033 5.703882 2.224123 ESP Fit Center 9549 is at 2.796370 6.031527 2.224123 ESP Fit Center 9550 is at 0.113324 6.417291 2.224123 ESP Fit Center 9551 is at 3.116473 6.058234 1.906504 ESP Fit Center 9552 is at -0.247814 6.489047 1.906504 ESP Fit Center 9553 is at 3.364520 6.084181 1.556659 ESP Fit Center 9554 is at -0.356080 6.673466 1.556659 ESP Fit Center 9555 is at -0.435211 6.817517 -0.828175 ESP Fit Center 9556 is at 3.093067 6.402012 -1.203732 ESP Fit Center 9557 is at 0.000303 6.891858 -1.203732 ESP Fit Center 9558 is at -0.356080 6.673466 -1.203732 ESP Fit Center 9559 is at 2.828832 6.358353 -1.553578 ESP Fit Center 9560 is at 0.491896 6.862001 -1.553578 ESP Fit Center 9561 is at 0.106169 6.707004 -1.553578 ESP Fit Center 9562 is at -0.247814 6.489047 -1.553578 ESP Fit Center 9563 is at 2.796370 6.031527 -1.871196 ESP Fit Center 9564 is at 2.481357 6.304487 -1.871196 ESP Fit Center 9565 is at 2.120378 6.512898 -1.871196 ESP Fit Center 9566 is at 1.726481 6.649228 -1.871196 ESP Fit Center 9567 is at 1.313901 6.708548 -1.871196 ESP Fit Center 9568 is at 0.897551 6.688714 -1.871196 ESP Fit Center 9569 is at 0.492479 6.590445 -1.871196 ESP Fit Center 9570 is at 0.113324 6.417291 -1.871196 ESP Fit Center 9571 is at -0.226210 6.175510 -1.871196 ESP Fit Center 9572 is at 2.435251 5.961497 -2.150670 ESP Fit Center 9573 is at 2.096399 6.191245 -2.150670 ESP Fit Center 9574 is at 1.716079 6.342777 -2.150670 ESP Fit Center 9575 is at 1.312077 6.409010 -2.150670 ESP Fit Center 9576 is at 0.903282 6.386846 -2.150670 ESP Fit Center 9577 is at 0.508809 6.277321 -2.150670 ESP Fit Center 9578 is at 0.147103 6.085557 -2.150670 ESP Fit Center 9579 is at -0.164923 5.820520 -2.150670 ESP Fit Center 9580 is at 2.273509 5.657715 -2.386795 ESP Fit Center 9581 is at 1.926705 5.902516 -2.386795 ESP Fit Center 9582 is at 1.526715 6.044672 -2.386795 ESP Fit Center 9583 is at 1.103205 6.073641 -2.386795 ESP Fit Center 9584 is at 0.687584 5.987274 -2.386795 ESP Fit Center 9585 is at 0.310676 5.791976 -2.386795 ESP Fit Center 9586 is at 0.000436 5.502233 -2.386795 ESP Fit Center 9587 is at 2.125157 5.286785 -2.575170 ESP Fit Center 9588 is at 1.807179 5.553600 -2.575170 ESP Fit Center 9589 is at 1.417123 5.695569 -2.575170 ESP Fit Center 9590 is at 1.002033 5.695569 -2.575170 ESP Fit Center 9591 is at 0.611976 5.553600 -2.575170 ESP Fit Center 9592 is at 0.293999 5.286785 -2.575170 ESP Fit Center 9593 is at 1.910530 4.923218 -2.712288 ESP Fit Center 9594 is at 1.614273 5.219476 -2.712288 ESP Fit Center 9595 is at 1.209578 5.327913 -2.712288 ESP Fit Center 9596 is at 0.804883 5.219476 -2.712288 ESP Fit Center 9597 is at 0.508625 4.923218 -2.712288 ESP Fit Center 9598 is at 0.400187 4.518523 -2.712288 ESP Fit Center 9599 is at 0.508625 4.113828 -2.712288 ESP Fit Center 9600 is at 0.804883 3.817571 -2.712288 ESP Fit Center 9601 is at 1.413828 4.872294 -2.795594 ESP Fit Center 9602 is at 1.005328 4.872294 -2.795594 ESP Fit Center 9603 is at 0.801078 4.518523 -2.795594 ESP Fit Center 9604 is at 1.005328 4.164752 -2.795594 ESP Fit Center 9605 is at 1.209578 4.518523 -2.823537 ESP Fit Center 9606 is at 2.241343 3.707409 3.011954 ESP Fit Center 9607 is at 2.649843 3.707409 2.984011 ESP Fit Center 9608 is at 2.445593 4.061181 2.984011 ESP Fit Center 9609 is at 2.037093 3.353638 2.984011 ESP Fit Center 9610 is at 2.445593 3.353638 2.984011 ESP Fit Center 9611 is at 3.050733 3.707409 2.900705 ESP Fit Center 9612 is at 2.942295 4.112105 2.900705 ESP Fit Center 9613 is at 2.646038 4.408362 2.900705 ESP Fit Center 9614 is at 1.540390 3.302714 2.900705 ESP Fit Center 9615 is at 1.836648 3.006457 2.900705 ESP Fit Center 9616 is at 2.241343 2.898019 2.900705 ESP Fit Center 9617 is at 2.646038 3.006457 2.900705 ESP Fit Center 9618 is at 2.942295 3.302714 2.900705 ESP Fit Center 9619 is at 3.436546 3.707409 2.763587 ESP Fit Center 9620 is at 3.364466 4.116193 2.763587 ESP Fit Center 9621 is at 3.156922 4.475671 2.763587 ESP Fit Center 9622 is at 2.838944 4.742486 2.763587 ESP Fit Center 9623 is at 1.325764 2.939148 2.763587 ESP Fit Center 9624 is at 2.838944 2.672333 2.763587 ESP Fit Center 9625 is at 3.156922 2.939148 2.763587 ESP Fit Center 9626 is at 3.364466 3.298626 2.763587 ESP Fit Center 9627 is at 3.800095 3.707409 2.575212 ESP Fit Center 9628 is at 3.742292 4.127956 2.575212 ESP Fit Center 9629 is at 3.573171 4.517312 2.575212 ESP Fit Center 9630 is at 3.305274 4.846601 2.575212 ESP Fit Center 9631 is at 2.958470 5.091402 2.575212 ESP Fit Center 9632 is at 3.573171 2.897507 2.575212 ESP Fit Center 9633 is at 3.742292 3.286863 2.575212 ESP Fit Center 9634 is at 4.134607 3.707409 2.339087 ESP Fit Center 9635 is at 4.090343 4.114405 2.339087 ESP Fit Center 9636 is at 3.959622 4.502370 2.339087 ESP Fit Center 9637 is at 3.748557 4.853164 2.339087 ESP Fit Center 9638 is at 3.467016 5.150383 2.339087 ESP Fit Center 9639 is at 3.128163 5.380131 2.339087 ESP Fit Center 9640 is at 3.959622 2.912449 2.339087 ESP Fit Center 9641 is at 4.090343 3.300414 2.339087 ESP Fit Center 9642 is at 4.433851 3.707409 2.059613 ESP Fit Center 9643 is at 3.828135 5.220413 2.059613 ESP Fit Center 9644 is at 3.513122 5.493374 2.059613 ESP Fit Center 9645 is at 4.276797 2.892536 2.059613 ESP Fit Center 9646 is at 4.394229 3.292475 2.059613 ESP Fit Center 9647 is at 3.526373 5.794430 1.741994 ESP Fit Center 9648 is at 4.656998 3.293204 1.741994 ESP Fit Center 9649 is at 3.346911 6.309028 -0.992685 ESP Fit Center 9650 is at 3.526373 5.794430 -1.718087 ESP Fit Center 9651 is at 3.155180 5.981582 -1.718087 ESP Fit Center 9652 is at 3.513122 5.493374 -2.035706 ESP Fit Center 9653 is at 3.152143 5.701785 -2.035706 ESP Fit Center 9654 is at 2.758246 5.838114 -2.035706 ESP Fit Center 9655 is at 4.134607 3.707409 -2.315180 ESP Fit Center 9656 is at 4.090343 4.114405 -2.315180 ESP Fit Center 9657 is at 3.959622 4.502370 -2.315180 ESP Fit Center 9658 is at 3.748557 4.853164 -2.315180 ESP Fit Center 9659 is at 3.467016 5.150383 -2.315180 ESP Fit Center 9660 is at 3.128163 5.380131 -2.315180 ESP Fit Center 9661 is at 2.747844 5.531664 -2.315180 ESP Fit Center 9662 is at 3.800095 3.707409 -2.551305 ESP Fit Center 9663 is at 3.742292 4.127956 -2.551305 ESP Fit Center 9664 is at 3.573171 4.517312 -2.551305 ESP Fit Center 9665 is at 3.305274 4.846601 -2.551305 ESP Fit Center 9666 is at 2.958470 5.091402 -2.551305 ESP Fit Center 9667 is at 2.558480 5.233558 -2.551305 ESP Fit Center 9668 is at 3.742292 3.286863 -2.551305 ESP Fit Center 9669 is at 3.436546 3.707409 -2.739680 ESP Fit Center 9670 is at 3.364466 4.116193 -2.739680 ESP Fit Center 9671 is at 3.156922 4.475671 -2.739680 ESP Fit Center 9672 is at 2.838944 4.742486 -2.739680 ESP Fit Center 9673 is at 2.448888 4.884455 -2.739680 ESP Fit Center 9674 is at 2.033798 4.884455 -2.739680 ESP Fit Center 9675 is at 1.046139 3.707409 -2.739680 ESP Fit Center 9676 is at 3.364466 3.298626 -2.739680 ESP Fit Center 9677 is at 3.050733 3.707409 -2.876798 ESP Fit Center 9678 is at 2.942295 4.112105 -2.876798 ESP Fit Center 9679 is at 2.646038 4.408362 -2.876798 ESP Fit Center 9680 is at 2.241343 4.516800 -2.876798 ESP Fit Center 9681 is at 1.836648 4.408362 -2.876798 ESP Fit Center 9682 is at 1.540390 4.112105 -2.876798 ESP Fit Center 9683 is at 1.431952 3.707409 -2.876798 ESP Fit Center 9684 is at 2.942295 3.302714 -2.876798 ESP Fit Center 9685 is at 2.649843 3.707409 -2.960104 ESP Fit Center 9686 is at 2.445593 4.061181 -2.960104 ESP Fit Center 9687 is at 2.037093 4.061181 -2.960104 ESP Fit Center 9688 is at 1.832843 3.707409 -2.960104 ESP Fit Center 9689 is at 2.037093 3.353638 -2.960104 ESP Fit Center 9690 is at 2.445593 3.353638 -2.960104 ESP Fit Center 9691 is at 2.241343 3.707409 -2.988046 ESP Fit Center 9692 is at 3.721769 1.552984 2.482839 ESP Fit Center 9693 is at 3.513110 1.191576 2.482839 ESP Fit Center 9694 is at 4.129766 1.552984 2.389716 ESP Fit Center 9695 is at 4.019194 1.965641 2.389716 ESP Fit Center 9696 is at 3.717108 2.267727 2.389716 ESP Fit Center 9697 is at 4.019194 1.140327 2.389716 ESP Fit Center 9698 is at 4.519326 1.552984 2.236825 ESP Fit Center 9699 is at 4.446060 1.968495 2.236825 ESP Fit Center 9700 is at 4.235099 2.333890 2.236825 ESP Fit Center 9701 is at 4.446060 1.137472 2.236825 ESP Fit Center 9702 is at 4.881747 1.552984 2.027581 ESP Fit Center 9703 is at 4.828002 1.961218 2.027581 ESP Fit Center 9704 is at 4.670430 2.341632 2.027581 ESP Fit Center 9705 is at 4.419768 2.668301 2.027581 ESP Fit Center 9706 is at 5.164409 1.962392 1.766658 ESP Fit Center 9707 is at 5.032914 2.352656 1.766658 ESP Fit Center 9708 is at 4.820597 2.705528 1.766658 ESP Fit Center 9709 is at 5.454019 1.967279 1.459884 ESP Fit Center 9710 is at 5.336768 2.366601 1.459884 ESP Fit Center 9711 is at 5.146063 2.736516 1.459884 ESP Fit Center 9712 is at 4.888798 3.063655 1.459884 ESP Fit Center 9713 is at 5.590807 2.360805 1.114113 ESP Fit Center 9714 is at 5.421398 2.735581 1.114113 ESP Fit Center 9715 is at 5.191088 3.076336 1.114113 ESP Fit Center 9716 is at 5.783329 2.358420 0.737067 ESP Fit Center 9717 is at 5.626812 2.736286 0.737067 ESP Fit Center 9718 is at 5.413111 3.085015 0.737067 ESP Fit Center 9719 is at 5.907031 2.376620 0.337171 ESP Fit Center 9720 is at 5.750802 2.764249 0.337171 ESP Fit Center 9721 is at 5.537233 3.123488 0.337171 ESP Fit Center 9722 is at 5.972573 2.375991 -0.076643 ESP Fit Center 9723 is at 5.820110 2.764461 -0.076643 ESP Fit Center 9724 is at 5.611451 3.125870 -0.076643 ESP Fit Center 9725 is at 5.972573 2.375991 -0.495132 ESP Fit Center 9726 is at 5.820110 2.764461 -0.495132 ESP Fit Center 9727 is at 5.611451 3.125870 -0.495132 ESP Fit Center 9728 is at 5.907031 2.376620 -0.908946 ESP Fit Center 9729 is at 5.750802 2.764249 -0.908946 ESP Fit Center 9730 is at 5.537233 3.123488 -0.908946 ESP Fit Center 9731 is at 5.783329 2.358420 -1.308842 ESP Fit Center 9732 is at 5.626812 2.736286 -1.308842 ESP Fit Center 9733 is at 5.413111 3.085015 -1.308842 ESP Fit Center 9734 is at 5.147487 3.396020 -1.308842 ESP Fit Center 9735 is at 5.590807 2.360805 -1.685887 ESP Fit Center 9736 is at 5.421398 2.735581 -1.685887 ESP Fit Center 9737 is at 5.191088 3.076336 -1.685887 ESP Fit Center 9738 is at 4.906502 3.373267 -1.685887 ESP Fit Center 9739 is at 5.336768 2.366601 -2.031659 ESP Fit Center 9740 is at 5.146063 2.736516 -2.031659 ESP Fit Center 9741 is at 4.888798 3.063655 -2.031659 ESP Fit Center 9742 is at 4.574270 3.336195 -2.031659 ESP Fit Center 9743 is at 5.032914 2.352656 -2.338433 ESP Fit Center 9744 is at 4.820597 2.705528 -2.338433 ESP Fit Center 9745 is at 4.537388 3.004509 -2.338433 ESP Fit Center 9746 is at 4.196527 3.235618 -2.338433 ESP Fit Center 9747 is at 4.670430 2.341632 -2.599356 ESP Fit Center 9748 is at 4.419768 2.668301 -2.599356 ESP Fit Center 9749 is at 4.093099 2.918962 -2.599356 ESP Fit Center 9750 is at 3.712685 3.076535 -2.599356 ESP Fit Center 9751 is at 4.446060 1.968495 -2.808600 ESP Fit Center 9752 is at 4.235099 2.333890 -2.808600 ESP Fit Center 9753 is at 3.911888 2.605096 -2.808600 ESP Fit Center 9754 is at 3.515412 2.749402 -2.808600 ESP Fit Center 9755 is at 4.129766 1.552984 -2.961491 ESP Fit Center 9756 is at 4.019194 1.965641 -2.961491 ESP Fit Center 9757 is at 3.717108 2.267727 -2.961491 ESP Fit Center 9758 is at 3.304451 2.378298 -2.961491 ESP Fit Center 9759 is at 3.513110 1.914392 -3.054614 ESP Fit Center 9760 is at 3.095792 1.914392 -3.054614 ESP Fit Center 9761 is at 4.414303 4.115860 2.051782 ESP Fit Center 9762 is at 4.341935 4.526284 2.051782 ESP Fit Center 9763 is at 4.133557 4.887205 2.051782 ESP Fit Center 9764 is at 4.756994 4.115860 1.811828 ESP Fit Center 9765 is at 4.699787 4.532073 1.811828 ESP Fit Center 9766 is at 4.532408 4.917417 1.811828 ESP Fit Center 9767 is at 4.267271 5.243314 1.811828 ESP Fit Center 9768 is at 3.924041 5.485592 1.811828 ESP Fit Center 9769 is at 4.699787 3.699647 1.811828 ESP Fit Center 9770 is at 5.052810 4.115860 1.516012 ESP Fit Center 9771 is at 5.003253 4.539849 1.516012 ESP Fit Center 9772 is at 4.857253 4.940980 1.516012 ESP Fit Center 9773 is at 4.622681 5.297630 1.516012 ESP Fit Center 9774 is at 4.312183 5.590569 1.516012 ESP Fit Center 9775 is at 3.942499 5.804007 1.516012 ESP Fit Center 9776 is at 4.857253 3.290740 1.516012 ESP Fit Center 9777 is at 5.003253 3.691871 1.516012 ESP Fit Center 9778 is at 5.292764 4.115860 1.173321 ESP Fit Center 9779 is at 5.250218 4.534251 1.173321 ESP Fit Center 9780 is at 5.124321 4.935513 1.173321 ESP Fit Center 9781 is at 4.920228 5.303219 1.173321 ESP Fit Center 9782 is at 4.646294 5.622314 1.173321 ESP Fit Center 9783 is at 4.313734 5.879734 1.173321 ESP Fit Center 9784 is at 3.936164 6.064941 1.173321 ESP Fit Center 9785 is at 3.529040 6.170353 1.173321 ESP Fit Center 9786 is at 5.124321 3.296207 1.173321 ESP Fit Center 9787 is at 5.250218 3.697469 1.173321 ESP Fit Center 9788 is at 5.469566 4.115860 0.794170 ESP Fit Center 9789 is at 5.428810 4.542671 0.794170 ESP Fit Center 9790 is at 5.308017 4.954057 0.794170 ESP Fit Center 9791 is at 5.111551 5.335147 0.794170 ESP Fit Center 9792 is at 4.846513 5.672169 0.794170 ESP Fit Center 9793 is at 4.522484 5.952943 0.794170 ESP Fit Center 9794 is at 4.151173 6.167319 0.794170 ESP Fit Center 9795 is at 3.746002 6.307550 0.794170 ESP Fit Center 9796 is at 5.308017 3.277664 0.794170 ESP Fit Center 9797 is at 5.428810 3.689049 0.794170 ESP Fit Center 9798 is at 5.577842 4.115860 0.390077 ESP Fit Center 9799 is at 5.539859 4.537886 0.390077 ESP Fit Center 9800 is at 5.427131 4.946348 0.390077 ESP Fit Center 9801 is at 5.243280 5.328117 0.390077 ESP Fit Center 9802 is at 4.994217 5.670924 0.390077 ESP Fit Center 9803 is at 4.687946 5.963749 0.390077 ESP Fit Center 9804 is at 4.334310 6.197182 0.390077 ESP Fit Center 9805 is at 3.944677 6.363719 0.390077 ESP Fit Center 9806 is at 5.427131 3.285372 0.390077 ESP Fit Center 9807 is at 5.539859 3.693834 0.390077 ESP Fit Center 9808 is at 5.614303 4.115860 -0.026679 ESP Fit Center 9809 is at 5.577842 4.532616 -0.026679 ESP Fit Center 9810 is at 5.469566 4.936709 -0.026679 ESP Fit Center 9811 is at 5.292764 5.315860 -0.026679 ESP Fit Center 9812 is at 5.052810 5.658550 -0.026679 ESP Fit Center 9813 is at 4.756994 5.954367 -0.026679 ESP Fit Center 9814 is at 4.414303 6.194321 -0.026679 ESP Fit Center 9815 is at 4.035152 6.371123 -0.026679 ESP Fit Center 9816 is at 3.631059 6.479399 -0.026679 ESP Fit Center 9817 is at 5.577842 3.699105 -0.026679 ESP Fit Center 9818 is at 5.577842 4.115860 -0.443434 ESP Fit Center 9819 is at 5.539859 4.537886 -0.443434 ESP Fit Center 9820 is at 5.427131 4.946348 -0.443434 ESP Fit Center 9821 is at 5.243280 5.328117 -0.443434 ESP Fit Center 9822 is at 4.994217 5.670924 -0.443434 ESP Fit Center 9823 is at 4.687946 5.963749 -0.443434 ESP Fit Center 9824 is at 4.334310 6.197182 -0.443434 ESP Fit Center 9825 is at 3.944677 6.363719 -0.443434 ESP Fit Center 9826 is at 3.531569 6.458008 -0.443434 ESP Fit Center 9827 is at 5.539859 3.693834 -0.443434 ESP Fit Center 9828 is at 5.469566 4.115860 -0.847527 ESP Fit Center 9829 is at 5.428810 4.542671 -0.847527 ESP Fit Center 9830 is at 5.308017 4.954057 -0.847527 ESP Fit Center 9831 is at 5.111551 5.335147 -0.847527 ESP Fit Center 9832 is at 4.846513 5.672169 -0.847527 ESP Fit Center 9833 is at 4.522484 5.952943 -0.847527 ESP Fit Center 9834 is at 4.151173 6.167319 -0.847527 ESP Fit Center 9835 is at 3.746002 6.307550 -0.847527 ESP Fit Center 9836 is at 5.428810 3.689049 -0.847527 ESP Fit Center 9837 is at 5.292764 4.115860 -1.226679 ESP Fit Center 9838 is at 5.250218 4.534251 -1.226679 ESP Fit Center 9839 is at 5.124321 4.935513 -1.226679 ESP Fit Center 9840 is at 4.920228 5.303219 -1.226679 ESP Fit Center 9841 is at 4.646294 5.622314 -1.226679 ESP Fit Center 9842 is at 4.313734 5.879734 -1.226679 ESP Fit Center 9843 is at 3.936164 6.064941 -1.226679 ESP Fit Center 9844 is at 3.529040 6.170353 -1.226679 ESP Fit Center 9845 is at 5.250218 3.697469 -1.226679 ESP Fit Center 9846 is at 5.052810 4.115860 -1.569369 ESP Fit Center 9847 is at 5.003253 4.539849 -1.569369 ESP Fit Center 9848 is at 4.857253 4.940980 -1.569369 ESP Fit Center 9849 is at 4.622681 5.297630 -1.569369 ESP Fit Center 9850 is at 4.312183 5.590569 -1.569369 ESP Fit Center 9851 is at 3.942499 5.804007 -1.569369 ESP Fit Center 9852 is at 3.533557 5.926436 -1.569369 ESP Fit Center 9853 is at 5.003253 3.691871 -1.569369 ESP Fit Center 9854 is at 4.756994 4.115860 -1.865185 ESP Fit Center 9855 is at 4.699787 4.532073 -1.865185 ESP Fit Center 9856 is at 4.532408 4.917417 -1.865185 ESP Fit Center 9857 is at 4.267271 5.243314 -1.865185 ESP Fit Center 9858 is at 3.924041 5.485592 -1.865185 ESP Fit Center 9859 is at 4.699787 3.699647 -1.865185 ESP Fit Center 9860 is at 4.414303 4.115860 -2.105140 ESP Fit Center 9861 is at 4.341935 4.526284 -2.105140 ESP Fit Center 9862 is at 4.133557 4.887205 -2.105140 ESP Fit Center 9863 is at 3.814303 5.155091 -2.105140 ESP Fit Center 9864 is at 3.658515 0.853937 2.439490 ESP Fit Center 9865 is at 4.169399 0.921246 2.302372 ESP Fit Center 9866 is at 3.970947 1.536977 -3.012520 ESP Fit Center 9867 is at 3.851421 1.188060 -3.200895 ESP Fit Center 9868 is at 3.461365 1.330030 -3.200895 ESP Fit Center 9869 is at 7.596407 -0.461760 0.039295 ESP Fit Center 9870 is at 6.909221 1.426270 0.039295 ESP Fit Center 9871 is at 6.624560 1.721044 0.039295 ESP Fit Center 9872 is at 6.301645 1.973333 0.039295 ESP Fit Center 9873 is at 7.482623 -1.271376 0.039295 ESP Fit Center 9874 is at 7.567822 -0.870546 0.039295 ESP Fit Center 9875 is at 7.652161 -0.461760 -0.366345 ESP Fit Center 9876 is at 7.623033 -0.045214 -0.366345 ESP Fit Center 9877 is at 7.536217 0.363225 -0.366345 ESP Fit Center 9878 is at 7.393402 0.755606 -0.366345 ESP Fit Center 9879 is at 7.197368 1.124292 -0.366345 ESP Fit Center 9880 is at 6.951931 1.462108 -0.366345 ESP Fit Center 9881 is at 6.661867 1.762477 -0.366345 ESP Fit Center 9882 is at 6.332823 2.019555 -0.366345 ESP Fit Center 9883 is at 7.536217 -1.286744 -0.366345 ESP Fit Center 9884 is at 7.623033 -0.878306 -0.366345 ESP Fit Center 9885 is at 7.652161 -0.461760 -0.775800 ESP Fit Center 9886 is at 7.623033 -0.045214 -0.775800 ESP Fit Center 9887 is at 7.536217 0.363225 -0.775800 ESP Fit Center 9888 is at 7.393402 0.755606 -0.775800 ESP Fit Center 9889 is at 7.197368 1.124292 -0.775800 ESP Fit Center 9890 is at 6.951931 1.462108 -0.775800 ESP Fit Center 9891 is at 6.661867 1.762477 -0.775800 ESP Fit Center 9892 is at 6.332823 2.019555 -0.775800 ESP Fit Center 9893 is at 7.536217 -1.286744 -0.775800 ESP Fit Center 9894 is at 7.623033 -0.878306 -0.775800 ESP Fit Center 9895 is at 7.596407 -0.461760 -1.181441 ESP Fit Center 9896 is at 7.567822 -0.052973 -1.181441 ESP Fit Center 9897 is at 7.482623 -1.271376 -1.181441 ESP Fit Center 9898 is at 7.567822 -0.870546 -1.181441 ESP Fit Center 9899 is at 7.366084 -1.276153 -1.575712 ESP Fit Center 9900 is at 7.455814 -0.873343 -1.575712 ESP Fit Center 9901 is at 3.849765 -0.461760 -3.459825 ESP Fit Center 9902 is at 1.747681 -2.245481 -1.774029 ESP Fit Center 9903 is at 1.548980 -2.025256 -2.178122 ESP Fit Center 9904 is at 1.099562 -1.425994 -2.557273 ESP Fit Center 9905 is at 1.404372 -1.715739 -2.557273 ESP Fit Center 9906 is at 1.761269 -1.938194 -2.557273 ESP Fit Center 9907 is at 2.155639 -2.084253 -2.557273 ESP Fit Center 9908 is at 1.140561 -1.082418 -2.899963 ESP Fit Center 9909 is at 1.414951 -1.409423 -2.899963 ESP Fit Center 9910 is at 1.757358 -1.664336 -2.899963 ESP Fit Center 9911 is at 2.149321 -1.833412 -2.899963 ESP Fit Center 9912 is at 2.990480 1.438281 -3.195780 ESP Fit Center 9913 is at 2.571334 1.466952 -3.195780 ESP Fit Center 9914 is at 2.159995 1.381475 -3.195780 ESP Fit Center 9915 is at 1.786972 1.188189 -3.195780 ESP Fit Center 9916 is at 1.479929 0.901431 -3.195780 ESP Fit Center 9917 is at 1.261638 0.542467 -3.195780 ESP Fit Center 9918 is at 1.148289 0.137921 -3.195780 ESP Fit Center 9919 is at 1.148289 -0.282205 -3.195780 ESP Fit Center 9920 is at 1.261638 -0.686752 -3.195780 ESP Fit Center 9921 is at 1.479929 -1.045715 -3.195780 ESP Fit Center 9922 is at 1.786972 -1.332474 -3.195780 ESP Fit Center 9923 is at 2.159995 -1.525759 -3.195780 ESP Fit Center 9924 is at 2.571334 -1.611236 -3.195780 ESP Fit Center 9925 is at 3.804242 0.338282 -3.435734 ESP Fit Center 9926 is at 3.595864 0.699203 -3.435734 ESP Fit Center 9927 is at 3.276611 0.967088 -3.435734 ESP Fit Center 9928 is at 2.884989 1.109627 -3.435734 ESP Fit Center 9929 is at 2.468233 1.109627 -3.435734 ESP Fit Center 9930 is at 2.076611 0.967088 -3.435734 ESP Fit Center 9931 is at 1.757358 0.699203 -3.435734 ESP Fit Center 9932 is at 1.548980 0.338282 -3.435734 ESP Fit Center 9933 is at 1.476611 -0.072142 -3.435734 ESP Fit Center 9934 is at 1.548980 -0.482566 -3.435734 ESP Fit Center 9935 is at 1.757358 -0.843487 -3.435734 ESP Fit Center 9936 is at 2.076611 -1.111373 -3.435734 ESP Fit Center 9937 is at 2.468233 -1.253911 -3.435734 ESP Fit Center 9938 is at 2.884989 -1.253911 -3.435734 ESP Fit Center 9939 is at 3.276611 -1.111373 -3.435734 ESP Fit Center 9940 is at 3.595864 -0.843487 -3.435734 ESP Fit Center 9941 is at 3.497459 -0.072142 -3.612536 ESP Fit Center 9942 is at 3.387486 0.338282 -3.612536 ESP Fit Center 9943 is at 3.087035 0.638733 -3.612536 ESP Fit Center 9944 is at 2.676611 0.748706 -3.612536 ESP Fit Center 9945 is at 2.266187 0.638733 -3.612536 ESP Fit Center 9946 is at 1.965735 0.338282 -3.612536 ESP Fit Center 9947 is at 1.855763 -0.072142 -3.612536 ESP Fit Center 9948 is at 1.965735 -0.482566 -3.612536 ESP Fit Center 9949 is at 2.266187 -0.783018 -3.612536 ESP Fit Center 9950 is at 2.676611 -0.892990 -3.612536 ESP Fit Center 9951 is at 3.087035 -0.783018 -3.612536 ESP Fit Center 9952 is at 3.387486 -0.482566 -3.612536 ESP Fit Center 9953 is at 3.093366 -0.072142 -3.720812 ESP Fit Center 9954 is at 2.884989 0.288779 -3.720812 ESP Fit Center 9955 is at 2.468233 0.288779 -3.720812 ESP Fit Center 9956 is at 2.259855 -0.072142 -3.720812 ESP Fit Center 9957 is at 2.468233 -0.433063 -3.720812 ESP Fit Center 9958 is at 2.884989 -0.433063 -3.720812 ESP Fit Center 9959 is at 2.676611 -0.072142 -3.757273 ESP Fit Center 9960 is at 2.756634 0.533707 2.679635 ESP Fit Center 9961 is at 2.346210 0.423734 2.679635 ESP Fit Center 9962 is at 2.045759 0.123283 2.679635 ESP Fit Center 9963 is at 3.356634 0.752089 2.502833 ESP Fit Center 9964 is at 2.965012 0.894628 2.502833 ESP Fit Center 9965 is at 2.156634 0.752089 2.502833 ESP Fit Center 9966 is at 1.837381 0.484204 2.502833 ESP Fit Center 9967 is at 7.210698 -1.909050 0.642043 ESP Fit Center 9968 is at 7.373826 -1.909050 0.266487 ESP Fit Center 9969 is at 7.253972 -2.723444 0.266487 ESP Fit Center 9970 is at 7.343702 -2.320633 0.266487 ESP Fit Center 9971 is at 7.484295 -1.909050 -0.127784 ESP Fit Center 9972 is at 7.455710 -1.500264 -0.127784 ESP Fit Center 9973 is at 7.230356 -3.103738 -0.127784 ESP Fit Center 9974 is at 7.370511 -2.718667 -0.127784 ESP Fit Center 9975 is at 7.455710 -2.317837 -0.127784 ESP Fit Center 9976 is at 7.540049 -1.909050 -0.533425 ESP Fit Center 9977 is at 7.510921 -1.492504 -0.533425 ESP Fit Center 9978 is at 7.281290 -3.126416 -0.533425 ESP Fit Center 9979 is at 7.424105 -2.734035 -0.533425 ESP Fit Center 9980 is at 7.510921 -2.325596 -0.533425 ESP Fit Center 9981 is at 7.540049 -1.909050 -0.942879 ESP Fit Center 9982 is at 7.510921 -1.492504 -0.942879 ESP Fit Center 9983 is at 7.085256 -3.495102 -0.942879 ESP Fit Center 9984 is at 7.281290 -3.126416 -0.942879 ESP Fit Center 9985 is at 7.424105 -2.734035 -0.942879 ESP Fit Center 9986 is at 7.510921 -2.325596 -0.942879 ESP Fit Center 9987 is at 7.484295 -1.909050 -1.348520 ESP Fit Center 9988 is at 7.455710 -1.500264 -1.348520 ESP Fit Center 9989 is at 1.673977 -2.519739 -1.348520 ESP Fit Center 9990 is at 7.037974 -3.465557 -1.348520 ESP Fit Center 9991 is at 7.230356 -3.103738 -1.348520 ESP Fit Center 9992 is at 7.370511 -2.718667 -1.348520 ESP Fit Center 9993 is at 7.455710 -2.317837 -1.348520 ESP Fit Center 9994 is at 7.373826 -1.909050 -1.742791 ESP Fit Center 9995 is at 7.343702 -1.497467 -1.742791 ESP Fit Center 9996 is at 1.787888 -2.523678 -1.742791 ESP Fit Center 9997 is at 1.906782 -2.918864 -1.742791 ESP Fit Center 9998 is at 2.081949 -3.292528 -1.742791 ESP Fit Center 9999 is at 6.652352 -3.795416 -1.742791 ESP Fit Center **** is at 6.904573 -3.468778 -1.742791 ESP Fit Center **** is at 7.106548 -3.108897 -1.742791 ESP Fit Center **** is at 7.253972 -2.723444 -1.742791 ESP Fit Center **** is at 7.343702 -2.320633 -1.742791 ESP Fit Center **** is at 7.210698 -1.909050 -2.118347 ESP Fit Center **** is at 7.177904 -1.492363 -2.118347 ESP Fit Center **** is at 1.916181 -2.325738 -2.118347 ESP Fit Center **** is at 2.013756 -2.732165 -2.118347 ESP Fit Center **** is at 2.173708 -3.118325 -2.118347 ESP Fit Center **** is at 2.392100 -3.474708 -2.118347 ESP Fit Center **** is at 7.080330 -2.732165 -2.118347 ESP Fit Center **** is at 7.177904 -2.325738 -2.118347 ESP Fit Center **** is at 6.997952 -1.909050 -2.468193 ESP Fit Center **** is at 6.962698 -1.494844 -2.468193 ESP Fit Center **** is at 2.175217 -2.526626 -2.468193 ESP Fit Center **** is at 2.313704 -2.918583 -2.468193 ESP Fit Center **** is at 2.516440 -3.281498 -2.468193 ESP Fit Center **** is at 2.777594 -3.604930 -2.468193 ESP Fit Center **** is at 3.089651 -3.879575 -2.468193 ESP Fit Center **** is at 2.364463 -2.117461 -2.785812 ESP Fit Center **** is at 2.443347 -2.526751 -2.785812 ESP Fit Center **** is at 2.598264 -2.913715 -2.785812 ESP Fit Center **** is at 2.823615 -3.264369 -2.785812 ESP Fit Center **** is at 2.664877 -2.113748 -3.065286 ESP Fit Center **** is at 2.752885 -2.513572 -3.065286 ESP Fit Center **** is at 2.924786 -2.885130 -3.065286 ESP Fit Center **** is at 3.002809 -1.696800 -3.301410 ESP Fit Center **** is at 3.002809 -2.121300 -3.301410 ESP Fit Center **** is at 3.949441 -0.873974 -3.489786 ESP Fit Center **** is at 3.631464 -1.140788 -3.489786 ESP Fit Center **** is at 3.423919 -1.500267 -3.489786 ESP Fit Center **** is at 5.419210 0.116880 2.717748 ESP Fit Center **** is at 6.031680 -0.244041 2.609472 ESP Fit Center **** is at 5.921707 0.166383 2.609472 ESP Fit Center **** is at 5.621256 0.466835 2.609472 ESP Fit Center **** is at 5.210832 0.576808 2.609472 ESP Fit Center **** is at 4.800408 0.466835 2.609472 ESP Fit Center **** is at 6.410832 -0.244041 2.432670 ESP Fit Center **** is at 6.338463 0.166383 2.432670 ESP Fit Center **** is at 6.130085 0.527304 2.432670 ESP Fit Center **** is at 5.810832 0.795190 2.432670 ESP Fit Center **** is at 5.419210 0.937729 2.432670 ESP Fit Center **** is at 5.002454 0.937729 2.432670 ESP Fit Center **** is at 4.610832 0.795190 2.432670 ESP Fit Center **** is at 6.338463 -0.654465 2.432670 ESP Fit Center **** is at 6.753522 -0.244041 2.192716 ESP Fit Center **** is at 6.696315 0.172172 2.192716 ESP Fit Center **** is at 6.528936 0.557516 2.192716 ESP Fit Center **** is at 6.263800 0.883413 2.192716 ESP Fit Center **** is at 5.920570 1.125691 2.192716 ESP Fit Center **** is at 5.524702 1.266383 2.192716 ESP Fit Center **** is at 5.105555 1.295053 2.192716 ESP Fit Center **** is at 4.694216 1.209576 2.192716 ESP Fit Center **** is at 6.528936 -1.045598 2.192716 ESP Fit Center **** is at 6.696315 -0.660254 2.192716 ESP Fit Center **** is at 7.049339 -0.244041 1.896900 ESP Fit Center **** is at 6.999781 0.179948 1.896900 ESP Fit Center **** is at 6.853781 0.581080 1.896900 ESP Fit Center **** is at 6.619210 0.937729 1.896900 ESP Fit Center **** is at 6.308712 1.230668 1.896900 ESP Fit Center **** is at 5.939027 1.444106 1.896900 ESP Fit Center **** is at 5.530085 1.566535 1.896900 ESP Fit Center **** is at 5.103932 1.591355 1.896900 ESP Fit Center **** is at 6.853781 -1.069161 1.896900 ESP Fit Center **** is at 6.999781 -0.668030 1.896900 ESP Fit Center **** is at 7.289293 -0.244041 1.554209 ESP Fit Center **** is at 7.246747 0.174350 1.554209 ESP Fit Center **** is at 7.120850 0.575613 1.554209 ESP Fit Center **** is at 6.916757 0.943318 1.554209 ESP Fit Center **** is at 6.642823 1.262413 1.554209 ESP Fit Center **** is at 6.310263 1.519833 1.554209 ESP Fit Center **** is at 5.932692 1.705040 1.554209 ESP Fit Center **** is at 5.525569 1.810452 1.554209 ESP Fit Center **** is at 6.916757 -1.431399 1.554209 ESP Fit Center **** is at 7.120850 -1.063694 1.554209 ESP Fit Center **** is at 7.246747 -0.662432 1.554209 ESP Fit Center **** is at 7.466094 -0.244041 1.175058 ESP Fit Center **** is at 7.425339 0.182770 1.175058 ESP Fit Center **** is at 7.304545 0.594156 1.175058 ESP Fit Center **** is at 7.108079 0.975246 1.175058 ESP Fit Center **** is at 6.843042 1.312268 1.175058 ESP Fit Center **** is at 6.519012 1.593042 1.175058 ESP Fit Center **** is at 6.147702 1.807418 1.175058 ESP Fit Center **** is at 5.742530 1.947649 1.175058 ESP Fit Center **** is at 7.108079 -1.463328 1.175058 ESP Fit Center **** is at 7.304545 -1.082237 1.175058 ESP Fit Center **** is at 7.425339 -0.670852 1.175058 ESP Fit Center **** is at 7.574371 -0.244041 0.770965 ESP Fit Center **** is at 7.536388 0.177985 0.770965 ESP Fit Center **** is at 7.423659 0.586447 0.770965 ESP Fit Center **** is at 7.239809 0.968217 0.770965 ESP Fit Center **** is at 6.990745 1.311023 0.770965 ESP Fit Center **** is at 6.684474 1.603848 0.770965 ESP Fit Center **** is at 6.330839 1.837281 0.770965 ESP Fit Center **** is at 5.941206 2.003818 0.770965 ESP Fit Center **** is at 7.239809 -1.456298 0.770965 ESP Fit Center **** is at 7.423659 -1.074529 0.770965 ESP Fit Center **** is at 7.536388 -0.666067 0.770965 ESP Fit Center **** is at 7.610832 -0.244041 0.354209 ESP Fit Center **** is at 7.574371 0.172715 0.354209 ESP Fit Center **** is at 7.466094 0.576808 0.354209 ESP Fit Center **** is at 7.289293 0.955959 0.354209 ESP Fit Center **** is at 7.049339 1.298650 0.354209 ESP Fit Center **** is at 6.753522 1.594466 0.354209 ESP Fit Center **** is at 6.410832 1.834420 0.354209 ESP Fit Center **** is at 7.466094 -1.064889 0.354209 ESP Fit Center **** is at 7.574371 -0.660796 0.354209 ESP Fit Center **** is at 7.500032 0.398260 -1.023419 ESP Fit Center **** is at 7.387304 0.806722 -1.023419 ESP Fit Center **** is at 7.203453 1.188491 -1.023419 ESP Fit Center **** is at 6.954390 1.531298 -1.023419 ESP Fit Center **** is at 6.648119 1.824123 -1.023419 ESP Fit Center **** is at 6.294483 2.057556 -1.023419 ESP Fit Center **** is at 7.574477 -0.023766 -1.440175 ESP Fit Center **** is at 7.538015 0.392990 -1.440175 ESP Fit Center **** is at 7.429739 0.797082 -1.440175 ESP Fit Center **** is at 7.252938 1.176234 -1.440175 ESP Fit Center **** is at 7.012983 1.518924 -1.440175 ESP Fit Center **** is at 6.717167 1.814741 -1.440175 ESP Fit Center **** is at 6.374477 2.054695 -1.440175 ESP Fit Center **** is at 5.995325 2.231496 -1.440175 ESP Fit Center **** is at 7.538015 -0.440522 -1.440175 ESP Fit Center **** is at 7.538015 -0.023766 -1.856931 ESP Fit Center **** is at 7.500032 0.398260 -1.856931 ESP Fit Center **** is at 7.387304 0.806722 -1.856931 ESP Fit Center **** is at 7.203453 1.188491 -1.856931 ESP Fit Center **** is at 6.954390 1.531298 -1.856931 ESP Fit Center **** is at 6.648119 1.824123 -1.856931 ESP Fit Center **** is at 6.294483 2.057556 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ESP Fit Center **** is at -2.059157 6.593509 1.185179 ESP Fit Center **** is at -2.408409 6.344808 1.185179 ESP Fit Center **** is at -2.704282 6.034506 1.185179 ESP Fit Center **** is at -2.936083 5.673816 1.185179 ESP Fit Center **** is at -3.095435 5.275776 1.185179 ESP Fit Center **** is at -3.176576 4.854771 1.185179 ESP Fit Center **** is at -3.176576 4.426019 1.185179 ESP Fit Center **** is at -0.614261 6.982543 0.781086 ESP Fit Center **** is at -1.037566 7.001554 0.781086 ESP Fit Center **** is at -1.457463 6.944675 0.781086 ESP Fit Center **** is at -1.860456 6.813734 0.781086 ESP Fit Center **** is at -2.233592 6.612941 0.781086 ESP Fit Center **** is at -2.564879 6.348749 0.781086 ESP Fit Center **** is at -2.843669 6.029648 0.781086 ESP Fit Center **** is at -3.061001 5.665896 0.781086 ESP Fit Center **** is at -3.209890 5.269183 0.781086 ESP Fit Center **** is at -3.285550 4.852261 0.781086 ESP Fit Center **** is at -3.285550 4.428529 0.781086 ESP Fit Center **** is at 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**** is at 7.022209 -2.357028 1.374800 ESP Fit Center **** is at 6.932479 -1.954217 1.374800 ESP Fit Center **** is at 7.022209 -3.180193 1.374800 ESP Fit Center **** is at 7.162803 -2.768610 0.980530 ESP Fit Center **** is at 7.134218 -2.359824 0.980530 ESP Fit Center **** is at 7.049019 -1.958994 0.980530 ESP Fit Center **** is at 7.134218 -3.177397 0.980530 ESP Fit Center **** is at 7.218557 -2.768610 0.574889 ESP Fit Center **** is at 7.189429 -3.185156 0.574889 ESP Fit Center **** is at 1.297949 -3.390891 0.165434 ESP Fit Center **** is at 7.189429 -3.185156 0.165434 ESP Fit Center **** is at 1.295453 -2.973503 -0.240207 ESP Fit Center **** is at 1.352484 -3.379299 -0.240207 ESP Fit Center **** is at 1.406309 -2.974952 -0.634477 ESP Fit Center **** is at 1.466396 -3.383238 -0.634477 ESP Fit Center **** is at 1.561895 -2.768610 -1.010034 ESP Fit Center **** is at 1.594689 -3.185298 -1.010034 ESP Fit Center **** is at 1.692263 -3.591725 -1.010034 ESP Fit Center **** is at 1.783470 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**** is at 1.718827 -4.633278 -1.126171 ESP Fit Center **** is at 1.816402 -5.039705 -1.126171 ESP Fit Center **** is at 1.976355 -5.425865 -1.126171 ESP Fit Center **** is at 2.194746 -5.782248 -1.126171 ESP Fit Center **** is at 2.466200 -6.100079 -1.126171 ESP Fit Center **** is at 2.784032 -6.371533 -1.126171 ESP Fit Center **** is at 3.140415 -6.589925 -1.126171 ESP Fit Center **** is at 3.526574 -6.749877 -1.126171 ESP Fit Center **** is at 6.765345 -3.802385 -1.476017 ESP Fit Center **** is at 1.977863 -3.599015 -1.476017 ESP Fit Center **** is at 1.907609 -4.008739 -1.476017 ESP Fit Center **** is at 1.907609 -4.424442 -1.476017 ESP Fit Center **** is at 1.977863 -4.834166 -1.476017 ESP Fit Center **** is at 2.116350 -5.226123 -1.476017 ESP Fit Center **** is at 2.319087 -5.589038 -1.476017 ESP Fit Center **** is at 2.580240 -5.912470 -1.476017 ESP Fit Center **** is at 2.892297 -6.187115 -1.476017 ESP Fit Center **** is at 3.246280 -6.405071 -1.476017 ESP Fit Center **** is at 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**** is at 5.208764 -6.823892 -1.425807 ESP Fit Center **** is at 5.613936 -6.683661 -1.425807 ESP Fit Center **** is at 5.985246 -6.469285 -1.425807 ESP Fit Center **** is at 6.309276 -6.188512 -1.425807 ESP Fit Center **** is at 6.574313 -5.851489 -1.425807 ESP Fit Center **** is at 6.770779 -5.470399 -1.425807 ESP Fit Center **** is at 6.891573 -5.059014 -1.425807 ESP Fit Center **** is at 6.755527 -4.632202 -1.804959 ESP Fit Center **** is at 6.712981 -4.213811 -1.804959 ESP Fit Center **** is at 3.404828 -6.275799 -1.804959 ESP Fit Center **** is at 3.761724 -6.498254 -1.804959 ESP Fit Center **** is at 4.156094 -6.644313 -1.804959 ESP Fit Center **** is at 4.571794 -6.707996 -1.804959 ESP Fit Center **** is at 4.991803 -6.686695 -1.804959 ESP Fit Center **** is at 5.398926 -6.581284 -1.804959 ESP Fit Center **** is at 5.776497 -6.396076 -1.804959 ESP Fit Center **** is at 6.109057 -6.138656 -1.804959 ESP Fit Center **** is at 6.382991 -5.819561 -1.804959 ESP Fit Center **** is at 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-2.683420 ESP Fit Center **** is at 5.277066 -5.671433 -2.683420 ESP Fit Center **** is at 5.596319 -5.403548 -2.683420 ESP Fit Center **** is at 5.804697 -5.042627 -2.683420 ESP Fit Center **** is at 5.497914 -4.632202 -2.860221 ESP Fit Center **** is at 3.966190 -4.221778 -2.860221 ESP Fit Center **** is at 3.856218 -4.632202 -2.860221 ESP Fit Center **** is at 3.966190 -5.042627 -2.860221 ESP Fit Center **** is at 4.266642 -5.343078 -2.860221 ESP Fit Center **** is at 4.677066 -5.453051 -2.860221 ESP Fit Center **** is at 5.087490 -5.343078 -2.860221 ESP Fit Center **** is at 5.387941 -5.042627 -2.860221 ESP Fit Center **** is at 5.093822 -4.632202 -2.968497 ESP Fit Center **** is at 4.468688 -4.271282 -2.968497 ESP Fit Center **** is at 4.260310 -4.632202 -2.968497 ESP Fit Center **** is at 4.468688 -4.993123 -2.968497 ESP Fit Center **** is at 4.885444 -4.993123 -2.968497 ESP Fit Center **** is at 4.677066 -4.632202 -3.004959 ESP Fit Center **** is at 4.157865 -4.828683 3.452249 ESP Fit Center **** is at 4.574621 -4.828683 3.415788 ESP Fit Center **** is at 3.949487 -5.189604 3.415788 ESP Fit Center **** is at 4.366243 -5.189604 3.415788 ESP Fit Center **** is at 4.978714 -4.828683 3.307512 ESP Fit Center **** is at 3.446990 -5.239107 3.307512 ESP Fit Center **** is at 3.747441 -5.539559 3.307512 ESP Fit Center **** is at 4.157865 -5.649532 3.307512 ESP Fit Center **** is at 4.568289 -5.539559 3.307512 ESP Fit Center **** is at 4.868741 -5.239107 3.307512 ESP Fit Center **** is at 5.357865 -4.828683 3.130710 ESP Fit Center **** is at 5.285496 -4.418259 3.130710 ESP Fit Center **** is at 3.030234 -5.239107 3.130710 ESP Fit Center **** is at 3.238612 -5.600028 3.130710 ESP Fit Center **** is at 3.557865 -5.867914 3.130710 ESP Fit Center **** is at 3.949487 -6.010452 3.130710 ESP Fit Center **** is at 4.366243 -6.010452 3.130710 ESP Fit Center **** is at 4.757865 -5.867914 3.130710 ESP Fit Center **** is at 5.077119 -5.600028 3.130710 ESP Fit Center **** is at 5.285496 -5.239107 3.130710 ESP Fit Center **** is at 5.700556 -4.828683 2.890756 ESP Fit Center **** is at 2.629544 -5.038746 2.890756 ESP Fit Center **** is at 2.742892 -5.443293 2.890756 ESP Fit Center **** is at 2.961183 -5.802256 2.890756 ESP Fit Center **** is at 3.268226 -6.089015 2.890756 ESP Fit Center **** is at 3.641250 -6.282300 2.890756 ESP Fit Center **** is at 4.052588 -6.367777 2.890756 ESP Fit Center **** is at 4.471735 -6.339107 2.890756 ESP Fit Center **** is at 4.867603 -6.198415 2.890756 ESP Fit Center **** is at 5.210833 -5.956137 2.890756 ESP Fit Center **** is at 5.475970 -5.630240 2.890756 ESP Fit Center **** is at 5.643348 -5.244896 2.890756 ESP Fit Center **** is at 2.331790 -5.042121 2.594940 ESP Fit Center **** is at 2.430234 -5.457489 2.594940 ESP Fit Center **** is at 2.621815 -5.838959 2.594940 ESP Fit Center **** is at 2.896205 -6.165964 2.594940 ESP Fit Center **** is at 3.238612 -6.420877 2.594940 ESP Fit Center **** is at 3.630576 -6.589953 2.594940 ESP Fit Center **** is at 4.050966 -6.664079 2.594940 ESP Fit Center **** is at 4.477119 -6.639259 2.594940 ESP Fit Center **** is at 4.886061 -6.516830 2.594940 ESP Fit Center **** is at 5.255745 -6.303392 2.594940 ESP Fit Center **** is at 5.566243 -6.010452 2.594940 ESP Fit Center **** is at 5.800815 -5.653803 2.594940 ESP Fit Center **** is at 5.946815 -5.252672 2.594940 ESP Fit Center **** is at 2.090068 -5.038958 2.252249 ESP Fit Center **** is at 2.174724 -5.450898 2.252249 ESP Fit Center **** is at 2.340570 -5.837364 2.252249 ESP Fit Center **** is at 2.580816 -6.182535 2.252249 ESP Fit Center **** is at 2.885627 -6.472280 2.252249 ESP Fit Center **** is at 3.242523 -6.694735 2.252249 ESP Fit Center **** is at 3.636894 -6.840794 2.252249 ESP Fit Center **** is at 4.052593 -6.904476 2.252249 ESP Fit Center **** is at 4.472602 -6.883176 2.252249 ESP Fit Center **** is at 4.879726 -6.777764 2.252249 ESP Fit Center **** is at 5.257296 -6.592557 2.252249 ESP Fit Center **** is at 5.589856 -6.335137 2.252249 ESP Fit Center **** is at 5.863790 -6.016042 2.252249 ESP Fit Center **** is at 1.912815 -5.043059 1.873098 ESP Fit Center **** is at 1.993957 -5.464064 1.873098 ESP Fit Center **** is at 2.153308 -5.862104 1.873098 ESP Fit Center **** is at 2.385109 -6.222794 1.873098 ESP Fit Center **** is at 2.680983 -6.533097 1.873098 ESP Fit Center **** is at 3.030234 -6.781798 1.873098 ESP Fit Center **** is at 3.420241 -6.959908 1.873098 ESP Fit Center **** is at 3.836908 -7.060990 1.873098 ESP Fit Center **** is at 4.265175 -7.081391 1.873098 ESP Fit Center **** is at 4.689564 -7.020373 1.873098 ESP Fit Center **** is at 5.094735 -6.880142 1.873098 ESP Fit Center **** is at 5.466046 -6.665766 1.873098 ESP Fit Center **** is at 5.790075 -6.384992 1.873098 ESP Fit Center **** is at 1.879502 -5.457472 1.469005 ESP Fit Center **** is at 2.028391 -5.854184 1.469005 ESP Fit Center **** is at 2.245722 -6.217936 1.469005 ESP Fit Center **** is at 2.524512 -6.537037 1.469005 ESP Fit Center **** is at 2.855799 -6.801229 1.469005 ESP Fit Center **** is at 3.228935 -7.002023 1.469005 ESP Fit Center **** is at 3.631928 -7.132963 1.469005 ESP Fit Center **** is at 4.051826 -7.189842 1.469005 ESP Fit Center **** is at 4.475131 -7.170831 1.469005 ESP Fit Center **** is at 4.888239 -7.076542 1.469005 ESP Fit Center **** is at 5.277872 -6.910005 1.469005 ESP Fit Center **** is at 5.631508 -6.676572 1.469005 ESP Fit Center **** is at 2.079404 -6.028683 1.052249 ESP Fit Center **** is at 2.319359 -6.371373 1.052249 ESP Fit Center **** is at 2.615175 -6.667190 1.052249 ESP Fit Center **** is at 2.957865 -6.907144 1.052249 ESP Fit Center **** is at 3.337017 -7.083945 1.052249 ESP Fit Center **** is at 3.741110 -7.192222 1.052249 ESP Fit Center **** is at 4.157865 -7.228683 1.052249 ESP Fit Center **** is at 4.574621 -7.192222 1.052249 ESP Fit Center **** is at 4.978714 -7.083945 1.052249 ESP Fit Center **** is at 2.855799 -6.801229 0.635494 ESP Fit Center **** is at 3.228935 -7.002023 0.635494 ESP Fit Center **** is at 3.631928 -7.132963 0.635494 ESP Fit Center **** is at 4.051826 -7.189842 0.635494 Entering OneElI... OneElI was handed 2147224743 working-precision words. Calculate electrostatic properties NBasis = 411 MinDer = 0 MaxDer = 0 NGrid = 11216 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 2 Levels= 1 BoxLen= 22.46 SMaxX= 23.13 Shift= 13.285763 9.124889 3.060532 Box 1 Number 0 centers from 1 to 132: Box 2 Number 4 centers from 133 to 136: ShPair: Thresh= 1.00D-06 NBox= 2 BxSize= 2.25D+01 RnKept= 1.28D+01 NSMCal= 9316 NSMKep= 3212 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs PRISM was handed 178658283 working-precision words and 3212 shell-pairs IPart= 8 NShTot= 2961024 NBatch= 2944 AvBLen= 1005.8 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 9 NShTot= 2927376 NBatch= 2914 AvBLen= 1004.6 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 11 NShTot= 2848864 NBatch= 2846 AvBLen= 1001.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 7 NShTot= 2972240 NBatch= 2958 AvBLen= 1004.8 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 10 NShTot= 2893728 NBatch= 2885 AvBLen= 1003.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 5 NShTot= 2994672 NBatch= 2981 AvBLen= 1004.6 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 6 NShTot= 2983456 NBatch= 2968 AvBLen= 1005.2 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 1 NShTot= 3106832 NBatch= 3119 AvBLen= 996.1 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 3028320 NBatch= 3031 AvBLen= 999.1 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 2 NShTot= 3061968 NBatch= 3086 AvBLen= 992.2 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 0 NShTot= 3196560 NBatch= 3261 AvBLen= 980.2 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 3 NShTot= 3050752 NBatch= 3062 AvBLen= 996.3 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 11173 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00153 RRMS= 0.06277: ESP charges: 1 1 C 0.691442 2 C -0.490597 3 O -0.700323 4 N -0.804586 5 C 0.178864 6 C -0.234448 7 N -0.321145 8 C 0.937547 9 H -0.061475 10 H 0.130511 11 H 0.109400 12 H 0.136325 13 H 0.414500 14 C 0.637798 15 O -0.638671 16 N -0.381438 17 O -0.418229 18 H 0.281745 19 C -0.296598 20 C 0.554402 21 C -0.501613 22 C 0.512815 23 C 0.030071 24 C -0.465962 25 O -0.509601 26 H 0.221494 27 C 0.330905 28 C -0.036064 29 H 0.006659 30 H 0.055259 31 N -0.764851 32 H 0.104276 33 H 0.102332 34 H 0.396814 35 H 0.247669 36 H 0.219837 37 H 0.145507 38 C 1.019071 39 N -0.950449 40 N -1.230294 41 H 0.390927 42 H 0.463735 43 H 0.486439 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.629967 2 C -0.114361 3 O -0.285822 4 N -0.804586 5 C 0.178864 6 C 0.013221 7 N -0.321145 8 C 0.937547 14 C 0.637798 15 O -0.638671 16 N -0.099694 17 O -0.418229 19 C -0.296598 20 C 0.554402 21 C -0.281776 22 C 0.512815 23 C 0.175578 24 C -0.244468 25 O -0.509601 27 C 0.392824 28 C 0.170544 31 N -0.368037 38 C 1.019071 39 N -0.559522 40 N -0.280120 Charge= 0.00000 Dipole= -0.0082 2.4152 -0.0168 Tot= 2.4153 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.602774 2 Atom -14.704703 3 Atom -22.310507 4 Atom -18.358467 5 Atom -14.636266 6 Atom -14.643140 7 Atom -18.265277 8 Atom -14.580474 9 Atom -1.113253 10 Atom -1.085759 11 Atom -1.088737 12 Atom -1.092721 13 Atom -0.985868 14 Atom -14.597041 15 Atom -22.383454 16 Atom -18.286134 17 Atom -22.243847 18 Atom -0.999355 19 Atom -14.645295 20 Atom -14.636737 21 Atom -14.735975 22 Atom -14.632970 23 Atom -14.726081 24 Atom -14.728705 25 Atom -22.283854 26 Atom -1.104210 27 Atom -14.676999 28 Atom -14.680696 29 Atom -1.119702 30 Atom -1.123982 31 Atom -18.307702 32 Atom -1.121394 33 Atom -1.104169 34 Atom -1.016168 35 Atom -1.043257 36 Atom -1.098665 37 Atom -1.098517 38 Atom -14.585581 39 Atom -18.401774 40 Atom -18.309732 41 Atom -1.066841 42 Atom -1.015660 43 Atom -1.003969 44 Fit 0.031331 45 Fit 0.023672 46 Fit 0.021785 47 Fit 0.024049 48 Fit 0.019890 49 Fit 0.025475 50 Fit 0.030755 51 Fit 0.019144 52 Fit 0.018243 53 Fit 0.018788 54 Fit 0.017910 55 Fit 0.017552 56 Fit 0.021888 57 Fit 0.019016 58 Fit 0.017433 59 Fit 0.016862 60 Fit 0.017527 61 Fit 0.018246 62 Fit 0.016831 63 Fit 0.016336 64 Fit 0.017192 65 Fit 0.015980 66 Fit 0.015806 67 Fit 0.014131 68 Fit 0.014835 69 Fit 0.015759 70 Fit 0.007526 71 Fit -0.005504 72 Fit -0.022259 73 Fit -0.045445 74 Fit -0.068390 75 Fit -0.048088 76 Fit -0.073899 77 Fit -0.046303 78 Fit -0.071227 79 Fit -0.054483 80 Fit -0.078530 81 Fit -0.031936 82 Fit -0.054841 83 Fit -0.076711 84 Fit -0.099110 85 Fit -0.028416 86 Fit -0.049423 87 Fit -0.068928 88 Fit -0.087338 89 Fit -0.104348 90 Fit -0.019727 91 Fit -0.012853 92 Fit -0.007648 93 Fit -0.035382 94 Fit -0.054034 95 Fit -0.070992 96 Fit -0.085467 97 Fit -0.095519 98 Fit -0.067294 99 Fit -0.055949 100 Fit -0.047845 101 Fit -0.041562 102 Fit -0.035873 103 Fit -0.031508 104 Fit -0.028776 105 Fit -0.026785 106 Fit -0.023539 107 Fit -0.017568 108 Fit -0.009374 109 Fit -0.025746 110 Fit -0.041916 111 Fit -0.057455 112 Fit -0.070816 113 Fit -0.080223 114 Fit -0.083333 115 Fit -0.078375 116 Fit -0.066177 117 Fit -0.058158 118 Fit -0.051260 119 Fit -0.045715 120 Fit -0.041372 121 Fit -0.037783 122 Fit -0.033618 123 Fit -0.027777 124 Fit -0.021156 125 Fit -0.016924 126 Fit -0.018645 127 Fit -0.027167 128 Fit -0.040079 129 Fit -0.053957 130 Fit -0.065686 131 Fit -0.072458 132 Fit -0.072312 133 Fit -0.063320 134 Fit -0.057694 135 Fit -0.052006 136 Fit -0.047054 137 Fit -0.042184 138 Fit -0.036724 139 Fit -0.032359 140 Fit -0.032963 141 Fit -0.040302 142 Fit -0.051481 143 Fit -0.061370 144 Fit -0.065626 145 Fit -0.058718 146 Fit -0.053820 147 Fit -0.047626 148 Fit -0.043469 149 Fit -0.047489 150 Fit -0.056535 151 Fit -0.052174 152 Fit -0.019135 153 Fit -0.024878 154 Fit -0.013606 155 Fit -0.007687 156 Fit -0.011003 157 Fit -0.022918 158 Fit -0.030102 159 Fit -0.028606 160 Fit 0.003840 161 Fit -0.037387 162 Fit -0.040470 163 Fit -0.037086 164 Fit -0.030295 165 Fit -0.049272 166 Fit -0.050343 167 Fit -0.047256 168 Fit -0.040281 169 Fit -0.029044 170 Fit -0.061236 171 Fit -0.059741 172 Fit -0.056140 173 Fit -0.049743 174 Fit -0.040281 175 Fit -0.073557 176 Fit -0.069128 177 Fit -0.064669 178 Fit -0.058530 179 Fit -0.049390 180 Fit -0.036667 181 Fit -0.079279 182 Fit -0.073084 183 Fit -0.066919 184 Fit -0.058579 185 Fit -0.046184 186 Fit -0.028149 187 Fit -0.091877 188 Fit -0.081907 189 Fit -0.074887 190 Fit -0.067392 191 Fit -0.056934 192 Fit -0.040894 193 Fit -0.092503 194 Fit -0.082682 195 Fit -0.075236 196 Fit -0.066818 197 Fit -0.054832 198 Fit -0.036162 199 Fit -0.093982 200 Fit -0.083564 201 Fit -0.075812 202 Fit -0.067213 203 Fit -0.055097 204 Fit -0.036474 205 Fit -0.083061 206 Fit -0.075592 207 Fit -0.067592 208 Fit -0.056592 209 Fit -0.040321 210 Fit -0.080288 211 Fit -0.074129 212 Fit -0.067477 213 Fit -0.058393 214 Fit -0.045304 215 Fit -0.027473 216 Fit -0.021654 217 Fit -0.071836 218 Fit -0.069912 219 Fit -0.065841 220 Fit -0.059300 221 Fit -0.049361 222 Fit -0.035994 223 Fit -0.029526 224 Fit -0.019834 225 Fit -0.001256 226 Fit -0.004156 227 Fit -0.057608 228 Fit -0.060142 229 Fit -0.057849 230 Fit -0.051406 231 Fit -0.041224 232 Fit -0.033139 233 Fit -0.023569 234 Fit -0.011749 235 Fit -0.014964 236 Fit -0.021353 237 Fit -0.032377 238 Fit -0.044048 239 Fit -0.050127 240 Fit -0.049370 241 Fit -0.042882 242 Fit -0.033822 243 Fit -0.024878 244 Fit -0.022388 245 Fit -0.028058 246 Fit -0.038079 247 Fit -0.041050 248 Fit -0.032100 249 Fit 0.002356 250 Fit 0.005104 251 Fit 0.002757 252 Fit 0.001640 253 Fit 0.001973 254 Fit 0.002090 255 Fit 0.003909 256 Fit 0.009630 257 Fit 0.007237 258 Fit 0.001268 259 Fit 0.004618 260 Fit 0.006513 261 Fit 0.008823 262 Fit 0.015592 263 Fit 0.014279 264 Fit 0.003724 265 Fit 0.008418 266 Fit 0.002264 267 Fit 0.020847 268 Fit 0.016281 269 Fit -0.002368 270 Fit -0.000373 271 Fit 0.012917 272 Fit 0.007560 273 Fit 0.002206 274 Fit -0.000112 275 Fit -0.001185 276 Fit -0.001949 277 Fit -0.001114 278 Fit 0.002067 279 Fit 0.008689 280 Fit 0.005556 281 Fit 0.001155 282 Fit -0.000649 283 Fit 0.001585 284 Fit 0.006405 285 Fit 0.003201 286 Fit 0.011047 287 Fit 0.005609 288 Fit 0.008497 289 Fit 0.015078 290 Fit 0.017874 291 Fit 0.013452 292 Fit 0.008010 293 Fit 0.002440 294 Fit 0.003001 295 Fit 0.006564 296 Fit 0.013020 297 Fit 0.020099 298 Fit 0.025016 299 Fit 0.026062 300 Fit 0.022380 301 Fit 0.015034 302 Fit 0.008992 303 Fit 0.006443 304 Fit 0.004220 305 Fit 0.006010 306 Fit 0.012699 307 Fit 0.021204 308 Fit 0.035191 309 Fit 0.007174 310 Fit 0.011199 311 Fit 0.013879 312 Fit 0.010782 313 Fit 0.017182 314 Fit 0.025538 315 Fit 0.003751 316 Fit 0.008968 317 Fit 0.013746 318 Fit 0.016584 319 Fit 0.016333 320 Fit 0.010783 321 Fit 0.002441 322 Fit 0.006704 323 Fit 0.008840 324 Fit 0.006458 325 Fit -0.000984 326 Fit -0.000147 327 Fit -0.001971 328 Fit -0.001185 329 Fit 0.002049 330 Fit 0.001518 331 Fit -0.003015 332 Fit -0.002481 333 Fit -0.001286 334 Fit 0.007980 335 Fit 0.004247 336 Fit 0.008570 337 Fit 0.014290 338 Fit 0.015519 339 Fit 0.009362 340 Fit 0.003380 341 Fit 0.004364 342 Fit 0.006517 343 Fit 0.022813 344 Fit 0.002865 345 Fit -0.000061 346 Fit 0.001934 347 Fit 0.008206 348 Fit -0.004159 349 Fit 0.006528 350 Fit 0.003222 351 Fit -0.002298 352 Fit -0.004193 353 Fit -0.005353 354 Fit -0.005949 355 Fit -0.007891 356 Fit -0.014845 357 Fit -0.029466 358 Fit -0.014575 359 Fit -0.013039 360 Fit -0.016578 361 Fit -0.026914 362 Fit -0.033305 363 Fit -0.023897 364 Fit -0.021951 365 Fit -0.006534 366 Fit -0.010002 367 Fit -0.000911 368 Fit 0.000652 369 Fit -0.004367 370 Fit -0.014793 371 Fit -0.017443 372 Fit -0.016464 373 Fit -0.005492 374 Fit 0.003880 375 Fit -0.013167 376 Fit -0.027332 377 Fit -0.033795 378 Fit -0.031416 379 Fit -0.024900 380 Fit 0.011349 381 Fit -0.049065 382 Fit -0.041425 383 Fit -0.059380 384 Fit 0.000249 385 Fit -0.060360 386 Fit -0.009031 387 Fit -0.014729 388 Fit -0.025780 389 Fit -0.039626 390 Fit -0.052399 391 Fit -0.059551 392 Fit -0.059205 393 Fit -0.052640 394 Fit -0.044522 395 Fit -0.029641 396 Fit -0.019413 397 Fit -0.020317 398 Fit -0.032106 399 Fit -0.041748 400 Fit -0.039509 401 Fit -0.028650 402 Fit 0.013702 403 Fit 0.010523 404 Fit 0.015258 405 Fit 0.017785 406 Fit 0.016484 407 Fit 0.012325 408 Fit 0.008838 409 Fit 0.006895 410 Fit 0.012162 411 Fit 0.017338 412 Fit 0.020746 413 Fit 0.021619 414 Fit 0.020916 415 Fit 0.019082 416 Fit 0.015723 417 Fit 0.010934 418 Fit 0.005859 419 Fit 0.002567 420 Fit 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**** Fit 0.008763 **** Fit 0.008970 **** Fit 0.009161 **** Fit 0.009407 **** Fit 0.009801 **** Fit 0.007261 **** Fit 0.007534 **** Fit 0.007913 **** Fit 0.008319 **** Fit 0.008700 **** Fit 0.009027 **** Fit 0.009291 **** Fit 0.009507 **** Fit 0.009712 **** Fit 0.009970 **** Fit 0.010392 **** Fit 0.011158 **** Fit 0.008563 **** Fit 0.008356 **** Fit 0.008464 **** Fit 0.008713 **** Fit 0.009005 **** Fit 0.009284 **** Fit 0.009525 **** Fit 0.009727 **** Fit 0.009909 **** Fit 0.010119 **** Fit 0.010437 **** Fit 0.011004 **** Fit 0.008829 **** Fit 0.008736 **** Fit 0.008865 **** Fit 0.009082 **** Fit 0.009314 **** Fit 0.009523 **** Fit 0.009700 **** Fit 0.009854 **** Fit 0.010019 **** Fit 0.010259 **** Fit 0.010683 **** Fit 0.011482 **** Fit 0.008748 **** Fit 0.008621 **** Fit 0.008726 **** Fit 0.008919 **** Fit 0.009124 **** Fit 0.009303 **** Fit 0.009445 **** Fit 0.009563 **** Fit 0.009693 **** Fit 0.009905 **** Fit 0.010310 **** Fit 0.008102 **** Fit 0.008092 **** Fit 0.008251 **** Fit 0.008458 **** Fit 0.008646 **** Fit 0.008788 **** Fit 0.008878 **** Fit 0.008936 **** Fit 0.009006 **** Fit 0.009155 **** Fit 0.009483 **** Fit 0.006999 **** Fit 0.007188 **** Fit 0.007434 **** Fit 0.007661 **** Fit 0.007827 **** Fit 0.007911 **** Fit 0.007918 **** Fit 0.007863 **** Fit 0.007772 **** Fit 0.005633 **** Fit 0.006054 **** Fit 0.006382 **** Fit 0.006586 **** Fit 0.006649 **** Fit 0.006563 **** Fit 0.006325 **** Fit 0.004123 **** Fit 0.004676 **** Fit 0.004976 **** Fit 0.005023 **** Fit 0.004803 **** Fit 0.002989 **** Fit -0.010996 **** Fit -0.011589 **** Fit -0.013470 **** Fit -0.010027 **** Fit -0.009727 **** Fit -0.011007 **** Fit -0.012354 **** Fit -0.008753 **** Fit -0.007884 **** Fit -0.008877 **** Fit -0.009858 **** Fit -0.007178 **** Fit -0.006038 **** Fit -0.005266 **** Fit -0.032354 **** Fit -0.002927 **** Fit -0.029980 **** Fit -0.030342 **** Fit -0.025450 **** Fit -0.026531 **** Fit -0.018531 **** Fit -0.021335 **** Fit -0.021545 **** Fit -0.015303 **** Fit 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**** Fit -0.025181 **** Fit -0.023797 **** Fit -0.022157 **** Fit -0.020372 **** Fit -0.018457 **** Fit -0.016319 **** Fit -0.013779 **** Fit 0.001465 **** Fit -0.003324 **** Fit -0.007517 **** Fit -0.011137 **** Fit -0.015143 **** Fit -0.017496 **** Fit -0.019515 **** Fit -0.021264 **** Fit -0.022828 **** Fit -0.024290 **** Fit -0.025679 **** Fit -0.026912 **** Fit -0.027801 **** Fit -0.028139 **** Fit -0.027813 **** Fit -0.026885 **** Fit -0.025566 **** Fit -0.024107 **** Fit -0.022679 **** Fit -0.021337 **** Fit -0.020028 **** Fit -0.018598 **** Fit -0.016794 **** Fit -0.014337 **** Fit 0.004374 **** Fit -0.000965 **** Fit -0.005451 **** Fit -0.009211 **** Fit -0.012404 **** Fit -0.015585 **** Fit -0.017605 **** Fit -0.019304 **** Fit -0.020735 **** Fit -0.022005 **** Fit -0.023271 **** Fit -0.024670 **** Fit -0.026206 **** Fit -0.027674 **** Fit -0.028730 **** Fit -0.029048 **** Fit -0.028503 **** Fit -0.027270 **** Fit -0.025738 **** Fit -0.024301 **** Fit -0.023173 **** Fit 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0.003630 **** Fit 0.005338 **** Fit 0.003820 **** Fit 0.002182 **** Fit -0.028006 **** Fit -0.025897 **** Fit -0.022542 **** Fit -0.018384 **** Fit -0.013764 **** Fit -0.008946 **** Fit -0.004135 **** Fit 0.000499 **** Fit 0.004810 **** Fit 0.008667 **** Fit 0.011964 **** Fit 0.014615 **** Fit 0.016567 **** Fit 0.017797 **** Fit 0.018313 **** Fit 0.018155 **** Fit 0.017393 **** Fit 0.016129 **** Fit 0.014489 **** Fit 0.012615 **** Fit 0.010653 **** Fit 0.008735 **** Fit 0.006953 **** Fit 0.009506 **** Fit 0.008072 **** Fit -0.025029 **** Fit -0.023501 **** Fit -0.020591 **** Fit -0.016749 **** Fit -0.012342 **** Fit -0.007654 **** Fit -0.002908 **** Fit 0.001713 **** Fit 0.006051 **** Fit 0.009971 **** Fit 0.013354 **** Fit 0.016107 **** Fit 0.012735 **** Fit 0.011038 **** Fit 0.014352 **** Fit 0.013163 **** Fit -0.020506 **** Fit -0.020369 **** Fit -0.018554 **** Fit -0.015477 **** Fit -0.011541 **** Fit -0.007088 **** Fit -0.002393 **** Fit 0.002317 **** Fit 0.006851 **** Fit 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0.011590 **** Fit 0.014565 **** Fit 0.017155 **** Fit 0.019232 **** Fit 0.020777 **** Fit 0.021841 **** Fit 0.022521 **** Fit 0.022948 **** Fit 0.023287 **** Fit 0.023754 **** Fit 0.027058 **** Fit 0.029699 **** Fit 0.010098 **** Fit 0.011107 **** Fit 0.013182 **** Fit 0.015654 **** Fit 0.018051 **** Fit 0.020106 **** Fit 0.021722 **** Fit 0.022927 **** Fit 0.023831 **** Fit 0.024623 **** Fit 0.025569 **** Fit 0.028711 **** Fit 0.032092 **** Fit 0.018907 **** Fit 0.015945 **** Fit 0.015522 **** Fit 0.016720 **** Fit 0.018660 **** Fit 0.020697 **** Fit 0.022490 **** Fit 0.023965 **** Fit 0.025257 **** Fit 0.026674 **** Fit 0.029425 **** Fit 0.024934 **** Fit 0.020823 **** Fit 0.019980 **** Fit 0.021138 **** Fit 0.023005 **** Fit 0.024905 **** Fit 0.026862 **** Fit 0.029045 **** Fit 0.029456 **** Fit 0.024710 **** Fit 0.024012 **** Fit 0.026023 **** Fit 0.027476 **** Fit 0.017915 **** Fit 0.016139 **** Fit 0.017939 **** Fit 0.017170 **** Fit 0.013830 **** Fit 0.017576 **** Fit 0.017700 **** Fit 0.017694 **** Fit 0.016953 **** Fit 0.015466 **** Fit 0.011239 **** Fit 0.009470 **** Fit 0.015980 **** Fit 0.016474 **** Fit 0.017258 **** Fit 0.017779 **** Fit 0.017718 **** Fit 0.016933 **** Fit 0.015441 **** Fit 0.013422 **** Fit 0.008509 **** Fit 0.013136 **** Fit 0.013687 **** Fit 0.014904 **** Fit 0.016227 **** Fit 0.017294 **** Fit 0.017881 **** Fit 0.017852 **** Fit 0.017141 **** Fit 0.015744 **** Fit 0.013725 **** Fit 0.011235 **** Fit 0.009125 **** Fit 0.010400 **** Fit 0.012211 **** Fit 0.014112 **** Fit 0.015803 **** Fit 0.017089 **** Fit 0.017845 **** Fit 0.017989 **** Fit 0.017472 **** Fit 0.016272 **** Fit 0.014403 **** Fit 0.011926 **** Fit 0.008965 **** Fit 0.004352 **** Fit 0.006395 **** Fit 0.008806 **** Fit 0.011253 **** Fit 0.013500 **** Fit 0.015387 **** Fit 0.016810 **** Fit 0.017700 **** Fit 0.018006 **** Fit 0.017691 **** Fit 0.016729 **** Fit 0.015103 **** Fit 0.012826 **** Fit -0.000780 **** Fit 0.002149 **** Fit 0.005303 **** Fit 0.008401 **** Fit 0.011232 **** Fit 0.013657 **** Fit 0.015590 **** Fit 0.016973 **** Fit 0.017766 **** Fit 0.017933 **** Fit 0.017437 **** Fit 0.016246 **** Fit 0.014331 **** Fit -0.002274 **** Fit 0.001540 **** Fit 0.005227 **** Fit 0.008599 **** Fit 0.011535 **** Fit 0.013963 **** Fit 0.015840 **** Fit 0.017135 **** Fit 0.017818 **** Fit 0.017856 **** Fit 0.017209 **** Fit 0.015829 **** Fit 0.000196 **** Fit 0.004293 **** Fit 0.007960 **** Fit 0.011114 **** Fit 0.013709 **** Fit 0.015721 **** Fit 0.017127 **** Fit 0.017900 **** Fit 0.018002 **** Fit 0.008725 **** Fit 0.012012 **** Fit 0.014659 **** Fit 0.016647 ----------------------------------------------------------------- Leave Link 602 at Wed May 1 02:29:51 2024, MaxMem= 2147483648 cpu: 20.7 elap: 1.9 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 0.039075466 -0.014260817 -0.007640506 2 6 -0.007831789 0.012033235 -0.004632187 3 8 0.000406994 -0.025228496 0.033766406 4 7 0.001849624 -0.011925529 0.003678943 5 6 -0.008211595 -0.002762507 0.001598607 6 6 0.023501544 0.030631753 -0.016521799 7 7 -0.030226937 -0.010507583 -0.006404597 8 6 0.066780143 0.043149663 -0.017354325 9 1 -0.001985191 -0.002017142 -0.005183640 10 1 -0.010858561 0.007354484 -0.003658583 11 1 0.010171730 -0.006303382 -0.006429855 12 1 0.006393501 0.003959186 0.010298370 13 1 -0.046170501 0.028294705 -0.010449611 14 6 -0.007235423 0.022724443 -0.009939569 15 8 -0.089751486 -0.025959386 0.017917180 16 7 -0.009865246 -0.097967973 0.046468442 17 8 0.030092138 -0.019333648 0.007762472 18 1 0.015821046 0.038061175 -0.017934609 19 6 0.026281849 -0.015850901 0.007060206 20 6 0.013333576 0.059734698 -0.029234199 21 6 -0.041219105 0.002967568 0.000259209 22 6 -0.030967886 0.030075168 -0.012600075 23 6 0.025864280 -0.028369303 0.012476219 24 6 0.039487684 0.040383514 -0.021397697 25 8 0.002630085 -0.047082479 0.021207115 26 1 -0.006612263 0.013978982 -0.006410232 27 6 0.012160443 -0.004074294 0.003314524 28 6 -0.001598858 -0.005138628 0.012723344 29 1 -0.003893418 0.009536621 0.002983015 30 1 -0.008709803 0.005510475 -0.013642197 31 7 0.034893643 0.023548479 0.028288960 32 1 0.002483195 -0.006218020 -0.011743810 33 1 0.009136167 0.005455944 0.009706091 34 1 0.001548729 0.002230675 0.000941520 35 1 0.003543994 -0.008401335 0.003023567 36 1 0.001598260 -0.012432976 0.005926986 37 1 -0.011752828 -0.006738738 0.003780423 38 6 0.021338109 0.016910807 0.017586743 39 7 -0.014064733 -0.008246904 -0.022260330 40 7 -0.039486768 -0.026935591 -0.009234629 41 1 0.003965309 0.005376056 -0.015878463 42 1 -0.000270596 -0.000589706 0.015774445 43 1 -0.021644526 -0.015572289 -0.017991875 ------------------------------------------------------------------- Cartesian Forces: Max 0.097967973 RMS 0.023222154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094963446 RMS 0.016021090 Search for a local minimum. Step number 1 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00254 0.00823 0.00863 0.00882 Eigenvalues --- 0.00926 0.00938 0.01014 0.01099 0.01177 Eigenvalues --- 0.01243 0.01256 0.01271 0.01454 0.01495 Eigenvalues --- 0.01541 0.01554 0.01692 0.01733 0.01813 Eigenvalues --- 0.01883 0.01971 0.02065 0.02113 0.02117 Eigenvalues --- 0.02212 0.02264 0.02363 0.02520 0.02556 Eigenvalues --- 0.02709 0.03327 0.04581 0.04634 0.04948 Eigenvalues --- 0.05281 0.05600 0.05676 0.05719 0.05852 Eigenvalues --- 0.08112 0.08840 0.11562 0.12452 0.13906 Eigenvalues --- 0.15957 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18141 0.20101 Eigenvalues --- 0.22009 0.22035 0.22090 0.22132 0.23473 Eigenvalues --- 0.23500 0.23580 0.24909 0.24950 0.24990 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27664 0.28631 Eigenvalues --- 0.32267 0.33508 0.33545 0.33548 0.33574 Eigenvalues --- 0.33766 0.33788 0.33979 0.34800 0.34897 Eigenvalues --- 0.35138 0.36266 0.36631 0.36632 0.36813 Eigenvalues --- 0.37225 0.38868 0.38925 0.38945 0.39067 Eigenvalues --- 0.39731 0.40195 0.40402 0.40436 0.42610 Eigenvalues --- 0.42782 0.43703 0.43938 0.45528 0.46167 Eigenvalues --- 0.46909 0.46966 0.49025 0.49481 0.49972 Eigenvalues --- 0.56040 0.57410 0.57728 0.58554 0.59958 Eigenvalues --- 0.68422 0.74202 0.82738 RFO step: Lambda=-1.13445654D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.21308798 RMS(Int)= 0.00472195 Iteration 2 RMS(Cart)= 0.01387677 RMS(Int)= 0.00007850 Iteration 3 RMS(Cart)= 0.00005238 RMS(Int)= 0.00007212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92879 -0.01634 0.00000 -0.02597 -0.02597 2.90281 R2 2.76404 -0.04822 0.00000 -0.06232 -0.06232 2.70173 R3 2.76967 -0.00864 0.00000 -0.01125 -0.01125 2.75843 R4 2.06002 -0.00576 0.00000 -0.00774 -0.00774 2.05228 R5 2.08099 -0.01359 0.00000 -0.01877 -0.01877 2.06222 R6 2.08055 -0.01195 0.00000 -0.01650 -0.01650 2.06405 R7 2.08168 -0.01247 0.00000 -0.01724 -0.01724 2.06444 R8 1.89757 -0.05461 0.00000 -0.05806 -0.05806 1.83951 R9 2.66686 -0.03060 0.00000 -0.03429 -0.03427 2.63259 R10 2.43334 -0.02017 0.00000 -0.01542 -0.01542 2.41793 R11 2.52782 -0.02061 0.00000 -0.01861 -0.01862 2.50920 R12 2.73096 -0.01264 0.00000 -0.01694 -0.01694 2.71402 R13 2.58547 -0.01401 0.00000 -0.01259 -0.01266 2.57281 R14 2.69737 -0.04002 0.00000 -0.04678 -0.04679 2.65059 R15 1.99821 0.00781 0.00000 0.00965 0.00965 2.00785 R16 2.63456 -0.00229 0.00000 -0.00205 -0.00204 2.63251 R17 2.36472 -0.09496 0.00000 -0.06258 -0.06258 2.30214 R18 2.66578 -0.05644 0.00000 -0.06560 -0.06553 2.60025 R19 1.79485 0.04459 0.00000 0.04002 0.04002 1.83487 R20 2.77848 -0.03526 0.00000 -0.04813 -0.04806 2.73041 R21 2.50762 0.02514 0.00000 0.02353 0.02345 2.53108 R22 2.79840 -0.02964 0.00000 -0.03946 -0.03946 2.75894 R23 2.58821 0.00651 0.00000 0.00534 0.00536 2.59357 R24 2.50717 0.02855 0.00000 0.02533 0.02532 2.53249 R25 2.69367 -0.01571 0.00000 -0.01705 -0.01707 2.67661 R26 1.99741 0.01354 0.00000 0.01670 0.01670 2.01410 R27 2.77611 -0.04026 0.00000 -0.05377 -0.05376 2.72235 R28 2.70966 -0.05009 0.00000 -0.05998 -0.05998 2.64968 R29 2.49952 0.03359 0.00000 0.02905 0.02904 2.52856 R30 1.99712 0.01390 0.00000 0.01714 0.01714 2.01426 R31 1.99541 0.01417 0.00000 0.01743 0.01743 2.01284 R32 2.66529 -0.00290 0.00000 -0.00326 -0.00326 2.66203 R33 2.90779 -0.01084 0.00000 -0.01682 -0.01682 2.89098 R34 2.07727 -0.00932 0.00000 -0.01281 -0.01281 2.06446 R35 2.07366 -0.01553 0.00000 -0.02124 -0.02124 2.05242 R36 2.76129 -0.01263 0.00000 -0.01626 -0.01626 2.74502 R37 2.07689 -0.01279 0.00000 -0.01758 -0.01758 2.05931 R38 2.08105 -0.01364 0.00000 -0.01884 -0.01884 2.06221 R39 1.87562 -0.00036 0.00000 -0.00037 -0.00037 1.87525 R40 2.71921 -0.06411 0.00000 -0.07783 -0.07783 2.64138 R41 2.41202 -0.03433 0.00000 -0.02488 -0.02488 2.38714 R42 2.75508 -0.06913 0.00000 -0.08825 -0.08825 2.66683 R43 1.89819 -0.00712 0.00000 -0.00757 -0.00757 1.89062 R44 1.90643 -0.01539 0.00000 -0.01659 -0.01659 1.88984 R45 1.93512 -0.03174 0.00000 -0.03575 -0.03575 1.89937 A1 1.89825 0.00165 0.00000 -0.00017 -0.00034 1.89791 A2 1.98652 0.00060 0.00000 -0.00259 -0.00271 1.98381 A3 1.90758 -0.00132 0.00000 0.00042 0.00039 1.90797 A4 1.93113 -0.00831 0.00000 -0.02213 -0.02216 1.90897 A5 1.87582 0.00470 0.00000 0.01639 0.01645 1.89228 A6 1.86116 0.00302 0.00000 0.00972 0.00979 1.87096 A7 1.90927 -0.00333 0.00000 -0.00909 -0.00905 1.90021 A8 1.91573 0.00797 0.00000 0.01881 0.01876 1.93449 A9 1.91201 0.00273 0.00000 0.00698 0.00690 1.91891 A10 1.90679 -0.00373 0.00000 -0.01004 -0.00998 1.89681 A11 1.90859 -0.00106 0.00000 -0.00391 -0.00390 1.90469 A12 1.91139 -0.00261 0.00000 -0.00288 -0.00304 1.90835 A13 1.92989 -0.01425 0.00000 -0.03230 -0.03230 1.89759 A14 2.13244 -0.00831 0.00000 -0.01532 -0.01528 2.11716 A15 2.09333 -0.00853 0.00000 -0.01575 -0.01575 2.07759 A16 2.08680 0.00657 0.00000 0.01196 0.01199 2.09879 A17 2.10304 0.00196 0.00000 0.00381 0.00376 2.10680 A18 2.09673 0.00124 0.00000 0.00203 0.00201 2.09873 A19 2.07841 0.00491 0.00000 0.01154 0.01154 2.08995 A20 2.10799 -0.00614 0.00000 -0.01351 -0.01350 2.09448 A21 2.14205 -0.00961 0.00000 -0.01674 -0.01674 2.12530 A22 2.07006 0.00348 0.00000 0.00560 0.00560 2.07566 A23 2.06946 0.00609 0.00000 0.01098 0.01098 2.08044 A24 2.07661 -0.00212 0.00000 -0.00331 -0.00332 2.07329 A25 2.09835 0.00012 0.00000 -0.00001 -0.00006 2.09829 A26 2.10812 0.00195 0.00000 0.00311 0.00306 2.11118 A27 2.09769 0.01162 0.00000 0.02133 0.02129 2.11898 A28 2.11448 -0.01013 0.00000 -0.01346 -0.01351 2.10097 A29 2.07100 -0.00149 0.00000 -0.00787 -0.00779 2.06321 A30 2.05611 -0.01509 0.00000 -0.02633 -0.02641 2.02971 A31 2.10029 0.02010 0.00000 0.02977 0.02992 2.13022 A32 2.12676 -0.00500 0.00000 -0.00345 -0.00352 2.12324 A33 2.15408 -0.01593 0.00000 -0.02051 -0.02070 2.13338 A34 2.02571 -0.00383 0.00000 -0.00723 -0.00717 2.01854 A35 2.21226 0.00190 0.00000 0.00546 0.00541 2.21767 A36 2.04520 0.00193 0.00000 0.00178 0.00176 2.04696 A37 2.11216 -0.00080 0.00000 0.00205 0.00198 2.11415 A38 2.04813 -0.00170 0.00000 -0.00530 -0.00526 2.04286 A39 2.12289 0.00250 0.00000 0.00325 0.00328 2.12617 A40 2.10440 -0.00776 0.00000 -0.01064 -0.01066 2.09374 A41 2.09251 0.00089 0.00000 -0.00147 -0.00146 2.09105 A42 2.08627 0.00688 0.00000 0.01211 0.01212 2.09840 A43 2.07835 0.00632 0.00000 0.00788 0.00790 2.08625 A44 2.23256 0.02535 0.00000 0.04469 0.04468 2.27724 A45 1.97227 -0.03167 0.00000 -0.05257 -0.05258 1.91969 A46 2.09326 -0.00235 0.00000 -0.00109 -0.00110 2.09216 A47 2.09607 -0.00096 0.00000 -0.00430 -0.00429 2.09178 A48 2.09385 0.00331 0.00000 0.00539 0.00540 2.09925 A49 2.12227 -0.00064 0.00000 -0.00119 -0.00119 2.12108 A50 2.08250 -0.00857 0.00000 -0.01956 -0.01956 2.06294 A51 2.07842 0.00921 0.00000 0.02075 0.02075 2.09917 A52 2.05821 0.04546 0.00000 0.07755 0.07755 2.13575 A53 1.95298 -0.02180 0.00000 -0.04186 -0.04196 1.91102 A54 1.89423 0.00978 0.00000 0.01970 0.01932 1.91355 A55 1.89882 0.01108 0.00000 0.02375 0.02337 1.92219 A56 1.90960 0.00033 0.00000 -0.00409 -0.00403 1.90558 A57 1.89293 -0.00082 0.00000 -0.00642 -0.00631 1.88662 A58 1.91515 0.00170 0.00000 0.00970 0.00944 1.92458 A59 1.91207 0.00635 0.00000 0.01296 0.01291 1.92498 A60 1.88878 0.00094 0.00000 0.00671 0.00663 1.89541 A61 1.90811 0.00014 0.00000 0.00080 0.00087 1.90898 A62 1.90815 -0.00019 0.00000 0.00286 0.00272 1.91087 A63 1.91729 -0.00589 0.00000 -0.01661 -0.01661 1.90068 A64 1.92917 -0.00115 0.00000 -0.00615 -0.00617 1.92299 A65 2.07282 0.00132 0.00000 0.00341 0.00341 2.07623 A66 2.11851 0.00240 0.00000 0.00441 0.00441 2.12292 A67 2.08856 -0.00378 0.00000 -0.00817 -0.00817 2.08039 A68 2.06559 0.01140 0.00000 0.01944 0.01944 2.08504 A69 2.10936 -0.04042 0.00000 -0.06896 -0.06896 2.04040 A70 2.10821 0.02902 0.00000 0.04951 0.04951 2.15772 A71 2.10969 -0.02964 0.00000 -0.06721 -0.06721 2.04248 A72 2.09973 0.00771 0.00000 0.01747 0.01747 2.11721 A73 2.11252 -0.00887 0.00000 -0.02012 -0.02012 2.09240 A74 2.06946 0.00116 0.00000 0.00263 0.00263 2.07208 D1 1.00825 0.00470 0.00000 0.01528 0.01530 1.02355 D2 3.10022 0.00295 0.00000 0.00888 0.00884 3.10906 D3 -1.08364 0.00638 0.00000 0.02138 0.02143 -1.06221 D4 -3.11337 -0.00443 0.00000 -0.01546 -0.01546 -3.12882 D5 -1.02140 -0.00618 0.00000 -0.02185 -0.02192 -1.04332 D6 1.07792 -0.00275 0.00000 -0.00936 -0.00932 1.06860 D7 -1.03489 -0.00113 0.00000 -0.00450 -0.00449 -1.03939 D8 1.05707 -0.00288 0.00000 -0.01090 -0.01096 1.04612 D9 -3.12679 0.00055 0.00000 0.00159 0.00164 -3.12515 D10 -1.02954 -0.00295 0.00000 -0.01470 -0.01467 -1.04422 D11 3.05948 0.00084 0.00000 0.00396 0.00387 3.06335 D12 1.03376 -0.00103 0.00000 -0.00521 -0.00515 1.02861 D13 0.17252 -0.00395 0.00000 -0.01939 -0.01945 0.15307 D14 -3.03100 -0.00440 0.00000 -0.02217 -0.02223 -3.05323 D15 2.31618 -0.00772 0.00000 -0.03851 -0.03844 2.27774 D16 -0.88734 -0.00817 0.00000 -0.04130 -0.04122 -0.92856 D17 -1.93220 -0.00475 0.00000 -0.02503 -0.02505 -1.95725 D18 1.14747 -0.00520 0.00000 -0.02782 -0.02783 1.11964 D19 0.00855 0.00021 0.00000 0.00099 0.00098 0.00953 D20 -3.11720 0.00345 0.00000 0.01631 0.01630 -3.10091 D21 0.00398 0.00055 0.00000 0.00256 0.00253 0.00652 D22 3.13946 0.00036 0.00000 0.00164 0.00162 3.14108 D23 0.00693 -0.00065 0.00000 -0.00295 -0.00295 0.00398 D24 3.13691 0.00063 0.00000 0.00286 0.00290 3.13981 D25 -3.12930 -0.00104 0.00000 -0.00458 -0.00459 -3.13389 D26 0.00068 0.00024 0.00000 0.00123 0.00127 0.00195 D27 -0.01193 -0.00039 0.00000 -0.00162 -0.00162 -0.01355 D28 3.13562 -0.00016 0.00000 -0.00070 -0.00070 3.13492 D29 3.12425 0.00002 0.00000 0.00005 0.00005 3.12429 D30 -0.01139 0.00024 0.00000 0.00097 0.00097 -0.01042 D31 3.13748 0.00030 0.00000 0.00129 0.00131 3.13878 D32 0.00127 -0.00006 0.00000 -0.00028 -0.00029 0.00098 D33 3.08511 0.00080 0.00000 0.00331 0.00332 3.08842 D34 0.00542 0.00134 0.00000 0.00628 0.00629 0.01171 D35 -0.04467 -0.00057 0.00000 -0.00276 -0.00272 -0.04740 D36 -3.12436 -0.00003 0.00000 0.00021 0.00025 -3.12411 D37 -3.09542 -0.00022 0.00000 -0.00178 -0.00174 -3.09716 D38 0.03024 -0.00350 0.00000 -0.01721 -0.01720 0.01304 D39 -0.01315 -0.00121 0.00000 -0.00544 -0.00544 -0.01858 D40 3.11251 -0.00449 0.00000 -0.02087 -0.02090 3.09161 D41 0.01339 -0.00018 0.00000 -0.00097 -0.00098 0.01242 D42 -3.12201 0.00006 0.00000 0.00016 0.00014 -3.12187 D43 -3.13422 -0.00033 0.00000 -0.00177 -0.00176 -3.13598 D44 0.01356 -0.00009 0.00000 -0.00065 -0.00065 0.01292 D45 -0.00629 -0.00002 0.00000 0.00002 0.00002 -0.00627 D46 3.12921 0.00025 0.00000 0.00138 0.00138 3.13060 D47 -3.14143 0.00026 0.00000 0.00127 0.00126 -3.14017 D48 -0.00593 0.00053 0.00000 0.00263 0.00263 -0.00330 D49 0.00640 -0.00013 0.00000 -0.00041 -0.00040 0.00600 D50 -3.13348 -0.00028 0.00000 -0.00107 -0.00107 -3.13455 D51 -0.00382 0.00005 0.00000 0.00038 0.00039 -0.00344 D52 3.13598 0.00020 0.00000 0.00107 0.00108 3.13706 D53 -3.13993 -0.00020 0.00000 -0.00086 -0.00086 -3.14079 D54 -0.00012 -0.00005 0.00000 -0.00017 -0.00017 -0.00029 D55 -3.13443 -0.00035 0.00000 -0.00179 -0.00181 -3.13624 D56 0.00397 0.00003 0.00000 0.00018 0.00021 0.00418 D57 0.00101 -0.00009 0.00000 -0.00045 -0.00045 0.00056 D58 3.13941 0.00029 0.00000 0.00152 0.00157 3.14098 D59 3.13908 0.00027 0.00000 0.00117 0.00116 3.14024 D60 -0.00080 0.00014 0.00000 0.00059 0.00059 -0.00021 D61 -0.00079 0.00012 0.00000 0.00050 0.00049 -0.00031 D62 -3.14067 -0.00001 0.00000 -0.00008 -0.00008 -3.14075 D63 0.00077 -0.00003 0.00000 -0.00015 -0.00015 0.00062 D64 -3.14088 -0.00008 0.00000 -0.00034 -0.00034 -3.14121 D65 3.14065 0.00009 0.00000 0.00042 0.00041 3.14107 D66 -0.00100 0.00005 0.00000 0.00022 0.00022 -0.00077 D67 -0.00106 0.00019 0.00000 0.00081 0.00081 -0.00026 D68 3.14017 0.00013 0.00000 0.00057 0.00056 3.14073 D69 -3.13992 -0.00023 0.00000 -0.00103 -0.00098 -3.14090 D70 0.00131 -0.00029 0.00000 -0.00128 -0.00123 0.00008 D71 0.02619 -0.00112 0.00000 -0.00546 -0.00545 0.02074 D72 -3.11843 -0.00070 0.00000 -0.00351 -0.00351 -3.12194 D73 0.00015 -0.00012 0.00000 -0.00051 -0.00050 -0.00035 D74 -3.14108 -0.00007 0.00000 -0.00026 -0.00024 -3.14132 D75 -3.14138 -0.00008 0.00000 -0.00032 -0.00031 3.14149 D76 0.00057 -0.00002 0.00000 -0.00006 -0.00005 0.00052 D77 -3.10858 -0.00088 0.00000 -0.00500 -0.00496 -3.11354 D78 1.06569 0.00591 0.00000 0.01333 0.01374 1.07943 D79 -1.01740 -0.00818 0.00000 -0.02343 -0.02388 -1.04128 D80 -3.14139 0.00313 0.00000 0.01200 0.01203 -3.12936 D81 1.06270 -0.00084 0.00000 -0.00286 -0.00288 1.05982 D82 -1.03951 -0.00010 0.00000 0.00009 0.00011 -1.03940 D83 -1.04141 0.00161 0.00000 0.00704 0.00716 -1.03425 D84 -3.12051 -0.00237 0.00000 -0.00782 -0.00775 -3.12826 D85 1.06047 -0.00162 0.00000 -0.00487 -0.00476 1.05571 D86 1.04717 0.00337 0.00000 0.01257 0.01249 1.05966 D87 -1.03193 -0.00060 0.00000 -0.00229 -0.00242 -1.03435 D88 -3.13414 0.00014 0.00000 0.00067 0.00057 -3.13357 D89 1.91037 -0.00209 0.00000 -0.00970 -0.00973 1.90064 D90 -1.31871 -0.00312 0.00000 -0.01463 -0.01467 -1.33338 D91 -2.30570 0.00270 0.00000 0.00781 0.00782 -2.29789 D92 0.74840 0.00167 0.00000 0.00288 0.00287 0.75127 D93 -0.18591 -0.00256 0.00000 -0.00846 -0.00842 -0.19433 D94 2.86819 -0.00360 0.00000 -0.01339 -0.01336 2.85483 D95 0.18643 -0.00111 0.00000 -0.00539 -0.00540 0.18103 D96 -2.94818 -0.00120 0.00000 -0.00557 -0.00558 -2.95376 D97 -3.04343 -0.00190 0.00000 -0.00979 -0.00978 -3.05321 D98 0.10514 -0.00199 0.00000 -0.00997 -0.00996 0.09518 D99 3.13825 0.00132 0.00000 0.00534 0.00533 -3.13960 D100 -0.01032 0.00113 0.00000 0.00502 0.00503 -0.00529 D101 0.01586 0.00065 0.00000 0.00327 0.00327 0.01913 D102 3.09829 0.00057 0.00000 0.00288 0.00288 3.10116 D103 -3.11859 0.00064 0.00000 0.00323 0.00323 -3.11536 D104 -0.03616 0.00056 0.00000 0.00284 0.00284 -0.03332 Item Value Threshold Converged? Maximum Force 0.094963 0.000450 NO RMS Force 0.016021 0.000300 NO Maximum Displacement 0.921246 0.001800 NO RMS Displacement 0.208949 0.001200 NO Predicted change in Energy=-5.424787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.999846 -5.027305 2.577239 2 6 0 6.530054 -6.409529 3.055114 3 8 0 7.932451 -5.203431 1.508010 4 7 0 5.182572 -2.073096 1.205151 5 6 0 3.602696 -3.669240 1.961089 6 6 0 4.566952 -4.507806 2.321779 7 7 0 5.912711 -4.160050 2.133707 8 6 0 6.223204 -2.920889 1.578092 9 1 0 7.504824 -4.517771 3.392596 10 1 0 7.398778 -6.985142 3.378974 11 1 0 5.839243 -6.315834 3.895953 12 1 0 6.034941 -6.938149 2.237265 13 1 0 8.687839 -5.723263 1.834687 14 6 0 3.959246 -2.408239 1.373375 15 8 0 7.380928 -2.564659 1.448150 16 7 0 2.946351 -1.555645 0.998560 17 8 0 2.296609 -4.002945 2.151842 18 1 0 3.218684 -0.713199 0.599930 19 6 0 1.553587 -1.886950 1.193758 20 6 0 1.292787 -3.186444 1.805966 21 6 0 0.046725 -3.616079 2.048269 22 6 0 0.466395 -1.113651 0.871799 23 6 0 -1.061025 -2.801398 1.708607 24 6 0 -0.860122 -1.604300 1.145584 25 8 0 0.395536 0.157688 0.284691 26 1 0 -1.688488 -0.986322 0.887796 27 6 0 1.544129 0.870441 -0.111681 28 6 0 1.131127 2.230996 -0.676241 29 1 0 2.076990 0.308766 -0.882436 30 1 0 2.191063 1.042406 0.743599 31 7 0 2.302534 2.974710 -1.106069 32 1 0 0.612866 2.788170 0.103824 33 1 0 0.472513 2.082423 -1.533582 34 1 0 2.460188 3.103522 -2.077300 35 1 0 4.315954 -5.443033 2.759131 36 1 0 -0.106714 -4.570386 2.497402 37 1 0 -2.051321 -3.144742 1.902441 38 6 0 3.149289 3.603174 -0.188589 39 7 0 3.013849 3.366830 1.044911 40 7 0 4.116299 4.486895 -0.713460 41 1 0 3.638045 3.837561 1.669200 42 1 0 4.178498 4.665418 -1.695490 43 1 0 4.725367 4.989495 -0.091639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536103 0.000000 3 O 1.429693 2.411415 0.000000 4 N 3.729941 4.903338 4.177625 0.000000 5 C 3.710069 4.156381 4.615821 2.369626 0.000000 6 C 2.500822 2.829859 3.531670 2.748392 1.327810 7 N 1.459697 2.508039 2.357857 2.398061 2.367881 8 C 2.457327 3.800837 2.852443 1.393109 2.752050 9 H 1.086018 2.154720 2.050526 4.019229 4.242148 10 H 2.152916 1.091282 2.638145 5.810789 5.236014 11 H 2.178603 1.092250 3.364704 5.066799 3.968665 12 H 2.167475 1.092453 2.672378 5.045843 4.083853 13 H 1.971056 2.572244 0.973424 5.099699 5.485770 14 C 4.189755 5.044564 4.859792 1.279511 1.436196 15 O 2.735817 4.253157 2.696457 2.265712 3.969665 16 N 5.565561 6.374366 6.198957 2.304587 2.413407 17 O 4.832258 4.952737 5.798138 3.598517 1.361473 18 H 6.067821 7.031449 6.573157 2.464238 3.276949 19 C 6.437204 6.977363 7.196368 3.633775 2.822091 20 C 6.046004 6.275159 6.945657 4.090349 2.364918 21 C 7.114581 7.130965 8.062025 5.428497 3.557437 22 C 7.804563 8.341533 8.536572 4.824313 4.189746 23 C 8.407545 8.512119 9.310886 6.306060 4.750493 24 C 8.691703 9.019493 9.507599 6.061145 4.984553 25 O 8.703841 9.404037 9.329694 5.360911 5.267026 26 H 9.729898 10.082305 10.522886 6.963711 6.028817 27 C 8.472223 9.374754 8.962476 4.861762 5.398405 28 C 9.884834 10.850351 10.310173 6.203149 6.919317 29 H 8.042234 8.970484 8.389575 4.435756 5.122299 30 H 7.957890 8.927557 8.518118 4.343789 5.067010 31 N 9.983173 11.101861 10.267004 6.254335 7.432358 32 H 10.391966 11.327882 10.927660 6.762177 7.354363 33 H 10.490622 11.395753 10.862118 6.852273 7.422425 34 H 10.410744 11.550049 10.573816 6.706955 7.967698 35 H 2.721983 2.433919 3.834288 3.810821 2.071702 36 H 7.121681 6.909427 8.124520 5.990236 3.854792 37 H 9.269467 9.253512 10.201445 7.346009 5.678595 38 C 9.846916 11.054655 10.164319 6.188440 7.597019 39 N 9.417946 10.582146 9.892243 5.858484 7.119859 40 N 10.472037 11.779662 10.648961 6.917477 8.598810 41 H 9.524290 10.737194 10.010367 6.126726 7.512557 42 H 10.961985 12.278132 11.033982 7.404692 9.119684 43 H 10.612844 11.962304 10.804629 7.195200 8.969268 6 7 8 9 10 6 C 0.000000 7 N 1.402630 0.000000 8 C 2.411337 1.393066 0.000000 9 H 3.126954 2.060968 2.735874 0.000000 10 H 3.908208 3.426402 4.598185 2.469686 0.000000 11 H 2.713984 2.785374 4.128626 2.502111 1.774089 12 H 2.840546 2.782714 4.075332 3.058361 1.779258 13 H 4.323922 3.199123 3.740798 2.297785 2.374624 14 C 2.382637 2.731844 2.330284 4.593311 6.066370 15 O 3.529519 2.273966 1.218240 2.758780 4.823803 16 N 3.618357 4.107405 3.596875 5.940141 7.414170 17 O 2.331999 3.619558 4.113171 5.378663 6.035849 18 H 4.379684 4.635842 3.854586 6.375323 8.033277 19 C 4.149902 5.005242 4.798131 6.868285 8.058101 20 C 3.568224 4.732761 4.942819 6.548224 7.361222 21 C 4.615457 5.891773 6.233237 7.631743 8.195977 22 C 5.517001 6.366735 6.075015 8.214739 9.424345 23 C 5.912861 7.117558 7.286378 8.896939 9.584472 24 C 6.266332 7.306129 7.217616 9.138365 10.106974 25 O 6.581586 7.245753 6.716564 9.058751 10.470912 26 H 7.320361 8.330850 8.173979 10.161798 11.170058 27 C 6.632098 7.030798 6.254859 8.765996 10.400566 28 C 8.136613 8.461963 7.586382 10.135350 11.860245 29 H 6.298117 6.616660 5.803099 8.428093 9.984094 30 H 6.240220 6.545885 5.715089 8.134421 9.925070 31 N 8.536145 8.627533 7.571952 10.170501 12.053463 32 H 8.589842 8.971429 8.138963 10.568438 12.340698 33 H 8.663680 9.056115 8.233231 10.829736 12.422845 34 H 9.040059 9.078104 7.988474 10.651396 12.487664 35 H 1.062510 2.141689 3.375450 3.380278 3.502301 36 H 4.677384 6.044347 6.605591 7.664180 7.933513 37 H 6.770179 8.031820 8.283904 9.768607 10.306948 38 C 8.608119 8.561379 7.425194 9.886623 11.953999 39 N 8.127263 8.138968 7.079523 9.372695 11.482106 40 N 9.503705 9.279177 8.035268 10.460679 12.614687 41 H 8.422225 8.327764 7.236574 9.366625 11.584358 42 H 10.021845 9.775435 8.511711 11.012903 13.109384 43 H 9.800429 9.490845 8.222269 10.500162 12.750852 11 12 13 14 15 11 H 0.000000 12 H 1.782364 0.000000 13 H 3.565734 2.945486 0.000000 14 C 5.016680 5.057163 5.793254 0.000000 15 O 4.737071 4.643468 3.440089 3.426072 0.000000 16 N 6.278782 6.328122 7.143727 1.375994 4.570088 17 O 4.576202 4.753719 6.626304 2.431760 5.330492 18 H 7.008609 7.025821 7.519111 2.004946 4.633751 19 C 6.729317 6.832719 8.125617 2.468036 5.872130 20 C 5.901812 6.062123 7.818125 2.811182 6.130262 21 C 6.652508 6.850591 8.896893 4.149961 7.433449 22 C 8.066952 8.173003 9.474589 3.758663 7.088609 23 C 8.046703 8.230730 10.178091 5.046788 8.449287 24 C 8.639709 8.785420 10.421338 4.891269 8.302334 25 O 9.196828 9.271803 10.283500 4.524295 7.586864 26 H 9.701517 9.843610 11.445671 5.844188 9.222768 27 C 9.281793 9.309083 9.914529 4.334504 6.949907 28 C 10.775881 10.798571 11.255172 5.807038 8.159127 29 H 8.992934 8.826986 9.352618 4.001711 6.466835 30 H 8.797172 8.983077 9.443137 3.928108 6.359402 31 N 11.128465 11.107363 11.183689 6.153737 7.937174 32 H 11.161458 11.338066 11.859409 6.309729 8.733078 33 H 11.349552 11.248582 11.822248 6.385432 8.843771 34 H 11.654271 11.499108 11.489100 6.673369 8.292814 35 H 2.091543 2.337228 4.477333 3.355225 4.404290 36 H 6.352711 6.587405 8.894520 4.740290 7.822318 37 H 8.734466 8.938102 11.044588 6.078590 9.460982 38 C 11.059206 11.195143 11.034111 6.263613 7.656882 39 N 10.481663 10.804688 10.744659 5.861150 7.376756 40 N 11.870727 11.954898 11.473420 7.205721 8.065654 41 H 10.625212 11.053675 10.813749 6.261047 7.419330 42 H 12.434235 12.391760 11.862589 7.713795 8.509527 43 H 12.039604 12.223235 11.583398 7.580217 8.154030 16 17 18 19 20 16 N 0.000000 17 O 2.782355 0.000000 18 H 0.970972 3.752476 0.000000 19 C 1.444873 2.438737 2.121997 0.000000 20 C 2.458798 1.339389 3.358652 1.459966 0.000000 21 C 3.708788 2.285251 4.537149 2.447592 1.340137 22 C 2.522224 3.651878 2.794525 1.372456 2.419104 23 C 4.256187 3.593588 4.889340 2.817353 2.387083 24 C 3.809623 4.090355 4.210518 2.430680 2.752145 25 O 3.154644 4.940769 2.971193 2.519530 3.781872 26 H 4.670989 5.155465 4.923190 3.378727 3.817273 27 C 3.014093 5.425832 2.412145 3.050815 4.494315 28 C 4.520912 6.943949 3.828158 4.542340 5.961220 29 H 2.787466 5.276924 2.131968 3.066872 4.478725 30 H 2.717597 5.239260 2.039312 3.031525 4.451819 31 N 5.036674 7.700759 4.165386 5.430089 6.889076 32 H 5.011430 7.290309 4.392721 4.891796 6.249448 33 H 5.076136 7.344479 4.461931 4.935891 6.291771 34 H 5.604026 8.271292 4.723372 6.035443 7.483733 35 H 4.481875 2.553509 5.313895 4.767262 3.891048 36 H 4.544931 2.493464 5.434755 3.414222 2.086140 37 H 5.321556 4.438829 5.948267 3.883250 3.345758 38 C 5.297539 8.003607 4.388354 5.882059 7.315994 39 N 4.923155 7.486875 4.109331 5.454972 6.818112 40 N 6.388433 9.143227 5.437985 7.129578 8.555692 41 H 5.478583 7.969061 4.693466 6.110732 7.406457 42 H 6.890408 9.668712 5.926189 7.627021 9.068587 43 H 6.869665 9.581026 5.938778 7.681012 9.068049 21 22 23 24 25 21 C 0.000000 22 C 2.796847 0.000000 23 C 1.416398 2.425232 0.000000 24 C 2.384212 1.440605 1.338058 0.000000 25 O 4.180095 1.402148 3.592394 2.328608 0.000000 26 H 3.357571 2.158701 2.088526 1.065148 2.452682 27 C 5.199660 2.462796 4.856200 3.672259 1.408685 28 C 6.541190 3.744991 5.984816 4.689736 2.400644 29 H 5.302398 2.773919 5.121891 4.049607 2.052389 30 H 5.291676 2.763964 5.126611 4.059111 2.053592 31 N 7.647028 4.898782 7.252541 6.003306 3.675115 32 H 6.716829 3.979377 6.051489 4.748553 2.645635 33 H 6.744173 4.000097 6.059309 4.748239 2.648895 34 H 8.246101 5.518781 7.848574 6.601139 4.303456 35 H 4.697808 6.093002 6.082247 6.643129 7.270530 36 H 1.065817 3.862649 2.159219 3.345549 5.244333 37 H 2.155277 3.395062 1.065900 2.089197 4.417042 38 C 8.169887 5.529085 7.895862 6.706205 4.436049 39 N 7.653206 5.156956 7.422406 6.303167 4.210949 40 N 9.478754 6.870295 9.262306 8.082294 5.795034 41 H 8.282393 5.933777 8.133793 7.079657 5.096293 42 H 9.983510 7.332688 9.736212 8.530461 6.208990 43 H 10.026206 7.504362 9.870220 8.729637 6.498879 26 27 28 29 30 26 H 0.000000 27 C 3.859578 0.000000 28 C 4.554951 1.529839 0.000000 29 H 4.357729 1.092467 2.152241 0.000000 30 H 4.380348 1.086094 2.133579 1.787521 0.000000 31 N 5.966032 2.447843 1.452604 2.684798 2.677218 32 H 4.489726 2.142750 1.089742 3.043651 2.438793 33 H 4.466564 2.153848 1.091274 2.478748 3.036545 34 H 6.536830 3.112792 2.119121 3.063528 3.504013 35 H 7.708274 7.468904 8.990863 7.166391 7.116069 36 H 4.235369 6.255813 7.606777 6.324397 6.313401 37 H 2.412452 5.753750 6.758412 6.060133 6.072309 38 C 6.754715 3.170218 2.488706 3.533323 2.888720 39 N 6.409882 3.119252 2.792333 3.734183 2.484092 40 N 8.137302 4.478497 3.741887 4.652321 4.206431 41 H 7.228583 4.044728 3.790354 4.626028 3.280760 42 H 8.546173 4.883667 4.031346 4.904876 4.798466 43 H 8.820841 5.204545 4.568330 5.435852 4.764435 31 32 33 34 35 31 N 0.000000 32 H 2.086532 0.000000 33 H 2.080366 1.788540 0.000000 34 H 0.992340 2.875647 2.299810 0.000000 35 H 9.479031 9.408306 9.477969 9.993925 0.000000 36 H 8.701607 7.771445 7.800269 9.295470 4.515529 37 H 8.090419 6.747767 6.745312 8.673688 6.823360 38 C 1.397759 2.680145 3.359586 2.071652 9.585615 39 N 2.299226 2.642954 3.841447 3.181835 9.069052 40 N 2.393864 3.978399 4.441988 2.552740 10.521512 41 H 3.198471 3.564173 4.833106 3.995300 9.368935 42 H 2.593289 4.413085 4.520222 2.353271 11.047322 43 H 3.310369 4.668694 5.349490 3.553981 10.822761 36 37 38 39 40 36 H 0.000000 37 H 2.483533 0.000000 38 C 9.199086 8.772292 0.000000 39 N 8.651418 8.294086 1.263220 0.000000 40 N 10.496562 10.155016 1.411227 2.358350 0.000000 41 H 9.241359 9.009764 1.935251 1.000473 2.515438 42 H 11.011061 10.618585 2.111489 3.248467 1.000061 43 H 11.020140 10.773378 2.101264 2.618031 1.005104 41 42 43 41 H 0.000000 42 H 3.506932 0.000000 43 H 2.368496 1.725234 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.051472 -1.364390 0.241696 2 6 0 -6.088721 -0.231524 0.260159 3 8 0 -5.363642 -2.255600 -0.831764 4 7 0 -1.339231 -1.389212 -0.120400 5 6 0 -2.079130 0.851289 0.098300 6 6 0 -3.347197 0.464469 0.172162 7 7 0 -3.676002 -0.897099 0.098738 8 6 0 -2.656137 -1.836132 -0.038104 9 1 0 -5.107274 -1.917843 1.174440 10 1 0 -7.082735 -0.664962 0.382484 11 1 0 -5.901239 0.453454 1.090018 12 1 0 -6.052837 0.321974 -0.681013 13 1 0 -6.256321 -2.616465 -0.688739 14 6 0 -1.055250 -0.142969 -0.062263 15 8 0 -2.900802 -3.029458 -0.053021 16 7 0 0.252377 0.277312 -0.144921 17 8 0 -1.759160 2.172192 0.178564 18 1 0 0.921144 -0.417491 -0.257998 19 6 0 0.616062 1.673046 -0.059370 20 6 0 -0.493739 2.606050 0.111929 21 6 0 -0.296748 3.927954 0.210585 22 6 0 1.880632 2.203344 -0.116660 23 6 0 1.016975 4.453883 0.149644 24 6 0 2.058571 3.628715 -0.007120 25 8 0 3.124721 1.575508 -0.271848 26 1 0 3.049227 4.017286 -0.053519 27 6 0 3.251711 0.181152 -0.426898 28 6 0 4.732640 -0.188120 -0.531280 29 1 0 2.737815 -0.135322 -1.337523 30 1 0 2.836546 -0.330359 0.436580 31 7 0 4.883051 -1.622021 -0.708375 32 1 0 5.233022 0.119225 0.386704 33 1 0 5.173424 0.322193 -1.389283 34 1 0 5.179072 -1.968857 -1.589746 35 1 0 -4.113630 1.190420 0.292593 36 1 0 -1.130504 4.579977 0.335815 37 1 0 1.171621 5.505541 0.228651 38 6 0 4.727577 -2.512667 0.357602 39 7 0 4.259599 -2.094153 1.453763 40 7 0 5.120833 -3.849637 0.135292 41 1 0 4.165491 -2.762211 2.192537 42 1 0 5.508086 -4.138658 -0.740278 43 1 0 5.061148 -4.519955 0.881847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2804280 0.1188702 0.0856735 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2154.8086123549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.12D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999687 -0.001359 -0.002200 -0.024889 Ang= -2.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.58386656 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0022 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 0.025399073 -0.008314455 -0.007347969 2 6 -0.006757022 0.008789454 -0.001351072 3 8 -0.004359677 -0.015854247 0.019878727 4 7 0.004275630 -0.007436194 0.000296855 5 6 -0.008708765 -0.000874362 0.000582522 6 6 0.017565421 0.015104830 -0.008961566 7 7 -0.022202004 -0.012288595 -0.002526513 8 6 0.038161968 0.030781753 -0.007247134 9 1 -0.000703049 0.000391863 -0.002317640 10 1 -0.004937498 0.003278392 -0.001495275 11 1 0.006171780 -0.004633744 -0.002271282 12 1 0.004130805 0.001113726 0.005207774 13 1 -0.021340636 0.016604206 -0.007170539 14 6 -0.007824156 0.013804940 -0.005572095 15 8 -0.041256101 -0.013752923 0.009415041 16 7 -0.014459379 -0.044413446 0.020053815 17 8 0.013357197 -0.013110096 0.005326125 18 1 0.007563547 0.019864842 -0.008411683 19 6 0.019258330 -0.017722386 0.007958456 20 6 0.009128701 0.041623722 -0.019558655 21 6 -0.028321785 0.002126657 -0.000027091 22 6 -0.028425360 0.025527234 -0.010551855 23 6 0.014423687 -0.020000595 0.008702967 24 6 0.023850746 0.019409755 -0.010034094 25 8 0.007238468 -0.029980382 0.012547632 26 1 -0.001386870 0.007242214 -0.003250584 27 6 0.007755096 -0.004369435 0.001457695 28 6 0.001368264 -0.004046324 0.006179140 29 1 -0.001383691 0.003327014 0.002275599 30 1 -0.002455340 0.000387052 -0.004919037 31 7 0.016877386 0.014355744 0.012458398 32 1 0.000392017 -0.003021934 -0.006556537 33 1 0.003299727 0.003578705 0.005145915 34 1 -0.000368857 0.001081677 0.000512443 35 1 0.002024658 -0.003681826 0.000883729 36 1 0.001479981 -0.005802794 0.002634478 37 1 -0.005702486 -0.003040747 0.001644145 38 6 0.013754974 0.015542484 -0.005641334 39 7 -0.009983856 -0.008449105 0.001024915 40 7 -0.021338789 -0.020270669 -0.001509961 41 1 0.001926501 0.004134834 -0.007548366 42 1 0.000952688 0.001042777 0.008061842 43 1 -0.008441322 -0.008049619 -0.007977931 ------------------------------------------------------------------- Cartesian Forces: Max 0.044413446 RMS 0.013420603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044232477 RMS 0.008363565 Search for a local minimum. Step number 2 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.20D-02 DEPred=-5.42D-02 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5205D-01 Trust test= 9.59D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00254 0.00825 0.00863 0.00882 Eigenvalues --- 0.00925 0.00938 0.01015 0.01096 0.01176 Eigenvalues --- 0.01244 0.01257 0.01269 0.01457 0.01536 Eigenvalues --- 0.01542 0.01555 0.01698 0.01744 0.01823 Eigenvalues --- 0.01888 0.01975 0.02067 0.02116 0.02125 Eigenvalues --- 0.02210 0.02268 0.02363 0.02523 0.02561 Eigenvalues --- 0.02708 0.03327 0.04498 0.04754 0.05235 Eigenvalues --- 0.05309 0.05529 0.05543 0.05739 0.05963 Eigenvalues --- 0.08104 0.08991 0.11299 0.12544 0.13717 Eigenvalues --- 0.15693 0.15954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16208 0.17934 0.19793 Eigenvalues --- 0.21006 0.22019 0.22050 0.22099 0.22969 Eigenvalues --- 0.23502 0.23541 0.23620 0.24911 0.24946 Eigenvalues --- 0.24990 0.24992 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.27289 0.28190 0.28824 Eigenvalues --- 0.31474 0.33515 0.33546 0.33564 0.33634 Eigenvalues --- 0.33771 0.33829 0.33987 0.34762 0.34961 Eigenvalues --- 0.35179 0.36236 0.36591 0.36748 0.36864 Eigenvalues --- 0.38035 0.38873 0.38934 0.38985 0.39117 Eigenvalues --- 0.39210 0.40107 0.40384 0.41277 0.42666 Eigenvalues --- 0.43430 0.43937 0.44896 0.45670 0.46238 Eigenvalues --- 0.46867 0.47647 0.49025 0.49809 0.51536 Eigenvalues --- 0.56553 0.57281 0.57832 0.58414 0.59481 Eigenvalues --- 0.69071 0.76128 0.83170 RFO step: Lambda=-3.07583708D-02 EMin= 2.30000387D-03 Quartic linear search produced a step of 0.83394. Iteration 1 RMS(Cart)= 0.24659290 RMS(Int)= 0.00549007 Iteration 2 RMS(Cart)= 0.01338475 RMS(Int)= 0.00023346 Iteration 3 RMS(Cart)= 0.00005442 RMS(Int)= 0.00023101 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90281 -0.00724 -0.02166 -0.00697 -0.02863 2.87419 R2 2.70173 -0.02636 -0.05197 -0.04082 -0.09279 2.60894 R3 2.75843 -0.00165 -0.00938 0.00661 -0.00276 2.75566 R4 2.05228 -0.00188 -0.00645 0.00092 -0.00553 2.04674 R5 2.06222 -0.00610 -0.01565 -0.00577 -0.02143 2.04080 R6 2.06405 -0.00605 -0.01376 -0.00840 -0.02216 2.04189 R7 2.06444 -0.00631 -0.01438 -0.00877 -0.02315 2.04129 R8 1.83951 -0.02783 -0.04842 -0.03108 -0.07950 1.76001 R9 2.63259 -0.01329 -0.02858 -0.00934 -0.03790 2.59470 R10 2.41793 -0.00272 -0.01286 0.01045 -0.00236 2.41557 R11 2.50920 -0.00503 -0.01553 0.00597 -0.00958 2.49962 R12 2.71402 -0.00286 -0.01413 0.00917 -0.00519 2.70882 R13 2.57281 -0.00222 -0.01056 0.01087 -0.00009 2.57272 R14 2.65059 -0.02043 -0.03902 -0.02590 -0.06496 2.58563 R15 2.00785 0.00313 0.00804 0.00144 0.00949 2.01734 R16 2.63251 0.00505 -0.00170 0.02055 0.01883 2.65134 R17 2.30214 -0.04423 -0.05219 -0.02572 -0.07791 2.22424 R18 2.60025 -0.02843 -0.05464 -0.03369 -0.08818 2.51207 R19 1.83487 0.02281 0.03338 0.02192 0.05529 1.89016 R20 2.73041 -0.02457 -0.04008 -0.05780 -0.09747 2.63294 R21 2.53108 0.01581 0.01956 0.02130 0.04070 2.57178 R22 2.75894 -0.02574 -0.03291 -0.07536 -0.10790 2.65103 R23 2.59357 -0.00346 0.00447 -0.02111 -0.01644 2.57713 R24 2.53249 0.01901 0.02111 0.02650 0.04752 2.58001 R25 2.67661 -0.00990 -0.01423 -0.01475 -0.02919 2.64742 R26 2.01410 0.00609 0.01392 0.00538 0.01931 2.03341 R27 2.72235 -0.02307 -0.04483 -0.04019 -0.08494 2.63741 R28 2.64968 -0.03848 -0.05002 -0.08505 -0.13507 2.51461 R29 2.52856 0.02138 0.02422 0.02879 0.05290 2.58146 R30 2.01426 0.00658 0.01429 0.00689 0.02118 2.03544 R31 2.01284 0.00607 0.01454 0.00430 0.01884 2.03167 R32 2.66203 -0.00132 -0.00272 -0.00113 -0.00384 2.65819 R33 2.89098 -0.00476 -0.01402 -0.00431 -0.01833 2.87264 R34 2.06446 -0.00399 -0.01068 -0.00301 -0.01369 2.05078 R35 2.05242 -0.00527 -0.01771 0.00165 -0.01606 2.03635 R36 2.74502 -0.00547 -0.01356 -0.00421 -0.01777 2.72725 R37 2.05931 -0.00642 -0.01466 -0.00872 -0.02337 2.03594 R38 2.06221 -0.00652 -0.01571 -0.00774 -0.02344 2.03877 R39 1.87525 -0.00042 -0.00031 -0.00101 -0.00132 1.87393 R40 2.64138 -0.03015 -0.06490 -0.03061 -0.09551 2.54587 R41 2.38714 -0.00470 -0.02075 0.01603 -0.00472 2.38242 R42 2.66683 -0.03630 -0.07359 -0.05122 -0.12482 2.54202 R43 1.89062 -0.00156 -0.00632 0.00334 -0.00297 1.88765 R44 1.88984 -0.00767 -0.01384 -0.00824 -0.02208 1.86777 R45 1.89937 -0.01408 -0.02981 -0.01100 -0.04081 1.85856 A1 1.89791 0.00071 -0.00028 0.00109 0.00058 1.89849 A2 1.98381 0.00313 -0.00226 0.01941 0.01684 2.00065 A3 1.90797 -0.00179 0.00033 -0.00821 -0.00807 1.89990 A4 1.90897 -0.00667 -0.01848 -0.03162 -0.04999 1.85898 A5 1.89228 0.00391 0.01372 0.02533 0.03914 1.93142 A6 1.87096 0.00082 0.00817 -0.00523 0.00326 1.87421 A7 1.90021 -0.00203 -0.00755 -0.01188 -0.01919 1.88103 A8 1.93449 0.00587 0.01564 0.02840 0.04354 1.97803 A9 1.91891 0.00189 0.00575 0.01035 0.01544 1.93434 A10 1.89681 -0.00310 -0.00832 -0.02024 -0.02818 1.86863 A11 1.90469 -0.00118 -0.00325 -0.01241 -0.01557 1.88912 A12 1.90835 -0.00160 -0.00253 0.00476 0.00101 1.90937 A13 1.89759 -0.00324 -0.02694 0.02230 -0.00463 1.89295 A14 2.11716 -0.00261 -0.01274 0.00537 -0.00746 2.10971 A15 2.07759 -0.00706 -0.01313 -0.02680 -0.03979 2.03780 A16 2.09879 0.00532 0.01000 0.01522 0.02556 2.12436 A17 2.10680 0.00175 0.00314 0.01161 0.01422 2.12101 A18 2.09873 0.00298 0.00167 0.01625 0.01762 2.11635 A19 2.08995 0.00138 0.00963 -0.00155 0.00808 2.09803 A20 2.09448 -0.00436 -0.01126 -0.01460 -0.02584 2.06864 A21 2.12530 -0.00037 -0.01396 0.02159 0.00772 2.13303 A22 2.07566 -0.00426 0.00467 -0.03452 -0.02977 2.04589 A23 2.08044 0.00460 0.00915 0.01241 0.02133 2.10177 A24 2.07329 -0.00387 -0.00277 -0.02034 -0.02328 2.05000 A25 2.09829 0.00513 -0.00005 0.03289 0.03285 2.13114 A26 2.11118 -0.00130 0.00255 -0.01252 -0.00997 2.10121 A27 2.11898 0.00594 0.01776 0.01256 0.03027 2.14925 A28 2.10097 -0.00298 -0.01127 0.00431 -0.00692 2.09405 A29 2.06321 -0.00296 -0.00649 -0.01688 -0.02337 2.03985 A30 2.02971 -0.00520 -0.02202 0.00995 -0.01238 2.01732 A31 2.13022 0.00822 0.02495 -0.00311 0.02245 2.15266 A32 2.12324 -0.00302 -0.00294 -0.00687 -0.01012 2.11312 A33 2.13338 -0.01080 -0.01726 -0.02347 -0.04146 2.09192 A34 2.01854 0.00683 -0.00598 0.04918 0.04373 2.06228 A35 2.21767 -0.01111 0.00451 -0.06793 -0.06398 2.15369 A36 2.04696 0.00428 0.00147 0.01875 0.02025 2.06721 A37 2.11415 -0.00303 0.00165 -0.01731 -0.01554 2.09861 A38 2.04286 0.00238 -0.00439 0.02074 0.01622 2.05908 A39 2.12617 0.00065 0.00274 -0.00344 -0.00068 2.12549 A40 2.09374 -0.00498 -0.00889 -0.00930 -0.01841 2.07533 A41 2.09105 0.00009 -0.00122 -0.00679 -0.00790 2.08314 A42 2.09840 0.00489 0.01011 0.01609 0.02631 2.12471 A43 2.08625 0.00482 0.00659 0.01020 0.01717 2.10342 A44 2.27724 -0.01073 0.03726 -0.12617 -0.08910 2.18815 A45 1.91969 0.00591 -0.04385 0.11597 0.07193 1.99162 A46 2.09216 -0.00185 -0.00092 0.00072 -0.00045 2.09171 A47 2.09178 -0.00018 -0.00358 -0.00288 -0.00633 2.08544 A48 2.09925 0.00204 0.00450 0.00216 0.00679 2.10603 A49 2.12108 -0.00292 -0.00099 -0.01693 -0.01788 2.10320 A50 2.06294 -0.00388 -0.01631 -0.00874 -0.02507 2.03786 A51 2.09917 0.00680 0.01730 0.02567 0.04295 2.14212 A52 2.13575 0.00367 0.06467 -0.08502 -0.02035 2.11540 A53 1.91102 -0.01283 -0.03499 -0.03091 -0.06585 1.84517 A54 1.91355 0.00462 0.01611 0.00171 0.01719 1.93074 A55 1.92219 0.00516 0.01949 0.00647 0.02580 1.94799 A56 1.90558 0.00164 -0.00336 0.01306 0.00967 1.91525 A57 1.88662 0.00207 -0.00526 0.02530 0.02036 1.90698 A58 1.92458 -0.00087 0.00787 -0.01554 -0.00824 1.91634 A59 1.92498 0.00518 0.01077 0.02351 0.03396 1.95894 A60 1.89541 0.00040 0.00553 0.00584 0.01083 1.90624 A61 1.90898 -0.00070 0.00072 -0.00772 -0.00669 1.90229 A62 1.91087 -0.00047 0.00227 0.00352 0.00498 1.91586 A63 1.90068 -0.00335 -0.01385 -0.00838 -0.02216 1.87852 A64 1.92299 -0.00103 -0.00515 -0.01674 -0.02194 1.90106 A65 2.07623 -0.00123 0.00284 -0.01381 -0.01098 2.06525 A66 2.12292 0.00348 0.00368 0.01826 0.02193 2.14485 A67 2.08039 -0.00228 -0.00681 -0.00479 -0.01161 2.06878 A68 2.08504 0.00661 0.01622 0.01500 0.03121 2.11625 A69 2.04040 -0.02111 -0.05751 -0.03822 -0.09573 1.94467 A70 2.15772 0.01450 0.04129 0.02326 0.06454 2.22227 A71 2.04248 -0.01622 -0.05605 -0.04251 -0.09856 1.94392 A72 2.11721 0.00400 0.01457 0.00898 0.02355 2.14076 A73 2.09240 -0.00292 -0.01678 0.00537 -0.01141 2.08099 A74 2.07208 -0.00108 0.00219 -0.01443 -0.01223 2.05985 D1 1.02355 0.00303 0.01276 0.00943 0.02229 1.04585 D2 3.10906 0.00151 0.00737 -0.00570 0.00128 3.11034 D3 -1.06221 0.00457 0.01787 0.02564 0.04387 -1.01834 D4 -3.12882 -0.00290 -0.01289 -0.01726 -0.03013 3.12424 D5 -1.04332 -0.00442 -0.01828 -0.03239 -0.05113 -1.09445 D6 1.06860 -0.00135 -0.00778 -0.00105 -0.00854 1.06005 D7 -1.03939 -0.00106 -0.00375 -0.01702 -0.02066 -1.06005 D8 1.04612 -0.00259 -0.00914 -0.03215 -0.04167 1.00445 D9 -3.12515 0.00048 0.00137 -0.00081 0.00092 -3.12423 D10 -1.04422 -0.00142 -0.01224 -0.03397 -0.04610 -1.09032 D11 3.06335 -0.00142 0.00323 -0.03815 -0.03550 3.02784 D12 1.02861 -0.00094 -0.00429 -0.02875 -0.03257 0.99604 D13 0.15307 -0.00423 -0.01622 -0.09872 -0.11501 0.03806 D14 -3.05323 -0.00462 -0.01853 -0.10755 -0.12609 3.10387 D15 2.27774 -0.00606 -0.03206 -0.10720 -0.13927 2.13847 D16 -0.92856 -0.00644 -0.03437 -0.11603 -0.15034 -1.07890 D17 -1.95725 -0.00451 -0.02089 -0.09686 -0.11777 -2.07502 D18 1.11964 -0.00489 -0.02321 -0.10568 -0.12884 0.99079 D19 0.00953 0.00072 0.00082 0.02460 0.02501 0.03454 D20 -3.10091 0.00231 0.01359 0.02385 0.03746 -3.06344 D21 0.00652 0.00023 0.00211 -0.00180 -0.00000 0.00652 D22 3.14108 0.00007 0.00135 -0.00364 -0.00258 3.13850 D23 0.00398 -0.00050 -0.00246 -0.00608 -0.00852 -0.00455 D24 3.13981 0.00069 0.00242 0.01406 0.01683 -3.12655 D25 -3.13389 -0.00089 -0.00383 -0.01376 -0.01768 3.13162 D26 0.00195 0.00030 0.00106 0.00638 0.00767 0.00962 D27 -0.01355 -0.00038 -0.00135 -0.00779 -0.00914 -0.02269 D28 3.13492 -0.00023 -0.00058 -0.00606 -0.00669 3.12823 D29 3.12429 0.00002 0.00004 -0.00006 0.00002 3.12432 D30 -0.01042 0.00017 0.00081 0.00167 0.00247 -0.00795 D31 3.13878 0.00034 0.00109 0.00762 0.00901 -3.13539 D32 0.00098 -0.00004 -0.00025 -0.00011 -0.00046 0.00052 D33 3.08842 0.00075 0.00276 0.01824 0.02095 3.10937 D34 0.01171 0.00145 0.00524 0.02878 0.03422 0.04593 D35 -0.04740 -0.00047 -0.00227 -0.00200 -0.00410 -0.05150 D36 -3.12411 0.00023 0.00021 0.00854 0.00918 -3.11494 D37 -3.09716 -0.00104 -0.00145 -0.02945 -0.03072 -3.12788 D38 0.01304 -0.00252 -0.01434 -0.02785 -0.04215 -0.02911 D39 -0.01858 -0.00158 -0.00453 -0.03764 -0.04205 -0.06063 D40 3.09161 -0.00306 -0.01743 -0.03604 -0.05348 3.03813 D41 0.01242 -0.00027 -0.00081 -0.00718 -0.00804 0.00438 D42 -3.12187 -0.00003 0.00012 -0.00173 -0.00164 -3.12351 D43 -3.13598 -0.00038 -0.00147 -0.00885 -0.01025 3.13695 D44 0.01292 -0.00014 -0.00054 -0.00340 -0.00385 0.00907 D45 -0.00627 0.00007 0.00001 0.00332 0.00333 -0.00294 D46 3.13060 0.00022 0.00115 0.00353 0.00466 3.13525 D47 -3.14017 0.00032 0.00105 0.00899 0.01007 -3.13010 D48 -0.00330 0.00048 0.00219 0.00920 0.01139 0.00809 D49 0.00600 -0.00005 -0.00033 0.00025 -0.00003 0.00597 D50 -3.13455 -0.00013 -0.00089 -0.00037 -0.00122 -3.13577 D51 -0.00344 -0.00003 0.00032 -0.00189 -0.00154 -0.00498 D52 3.13706 0.00005 0.00090 -0.00123 -0.00029 3.13677 D53 -3.14079 -0.00013 -0.00072 -0.00182 -0.00255 3.13985 D54 -0.00029 -0.00004 -0.00014 -0.00116 -0.00130 -0.00159 D55 -3.13624 -0.00016 -0.00151 0.00155 0.00009 -3.13615 D56 0.00418 0.00009 0.00017 0.00262 0.00277 0.00695 D57 0.00056 0.00000 -0.00038 0.00183 0.00147 0.00203 D58 3.14098 0.00025 0.00131 0.00290 0.00415 -3.13805 D59 3.14024 0.00012 0.00097 0.00044 0.00144 -3.14151 D60 -0.00021 0.00007 0.00049 0.00060 0.00111 0.00090 D61 -0.00031 0.00004 0.00041 -0.00017 0.00024 -0.00007 D62 -3.14075 -0.00001 -0.00007 -0.00002 -0.00009 -3.14084 D63 0.00062 0.00001 -0.00012 0.00079 0.00067 0.00130 D64 -3.14121 -0.00001 -0.00028 0.00061 0.00033 -3.14089 D65 3.14107 0.00005 0.00034 0.00062 0.00098 -3.14114 D66 -0.00077 0.00003 0.00019 0.00045 0.00064 -0.00013 D67 -0.00026 0.00005 0.00067 -0.00128 -0.00058 -0.00084 D68 3.14073 0.00003 0.00046 -0.00117 -0.00067 3.14006 D69 -3.14090 -0.00015 -0.00082 -0.00200 -0.00288 3.13940 D70 0.00008 -0.00017 -0.00103 -0.00189 -0.00297 -0.00289 D71 0.02074 -0.00036 -0.00455 0.00780 0.00329 0.02403 D72 -3.12194 -0.00013 -0.00293 0.00875 0.00580 -3.11614 D73 -0.00035 -0.00005 -0.00042 -0.00009 -0.00052 -0.00086 D74 -3.14132 -0.00003 -0.00020 -0.00018 -0.00040 3.14147 D75 3.14149 -0.00003 -0.00026 0.00009 -0.00017 3.14133 D76 0.00052 -0.00001 -0.00004 -0.00000 -0.00005 0.00048 D77 -3.11354 -0.00050 -0.00413 0.00509 0.00110 -3.11243 D78 1.07943 0.00253 0.01146 0.00700 0.01902 1.09844 D79 -1.04128 -0.00270 -0.01992 0.02106 0.00044 -1.04084 D80 -3.12936 0.00197 0.01003 0.01462 0.02470 -3.10466 D81 1.05982 -0.00082 -0.00241 -0.00746 -0.01016 1.04966 D82 -1.03940 0.00060 0.00009 0.01396 0.01396 -1.02543 D83 -1.03425 0.00084 0.00598 0.00593 0.01216 -1.02209 D84 -3.12826 -0.00195 -0.00646 -0.01615 -0.02270 3.13223 D85 1.05571 -0.00053 -0.00397 0.00526 0.00143 1.05714 D86 1.05966 0.00195 0.01042 0.00965 0.02023 1.07988 D87 -1.03435 -0.00084 -0.00202 -0.01243 -0.01463 -1.04898 D88 -3.13357 0.00058 0.00047 0.00899 0.00949 -3.12408 D89 1.90064 -0.00174 -0.00812 -0.02351 -0.03183 1.86881 D90 -1.33338 -0.00232 -0.01224 -0.02808 -0.04053 -1.37391 D91 -2.29789 0.00165 0.00652 0.00033 0.00689 -2.29100 D92 0.75127 0.00107 0.00240 -0.00424 -0.00180 0.74947 D93 -0.19433 -0.00195 -0.00702 -0.02312 -0.02997 -0.22430 D94 2.85483 -0.00253 -0.01114 -0.02769 -0.03867 2.81616 D95 0.18103 -0.00121 -0.00450 -0.02879 -0.03341 0.14762 D96 -2.95376 -0.00144 -0.00465 -0.03593 -0.04048 -2.99424 D97 -3.05321 -0.00174 -0.00816 -0.03383 -0.04209 -3.09530 D98 0.09518 -0.00197 -0.00830 -0.04096 -0.04915 0.04603 D99 -3.13960 0.00107 0.00445 0.01169 0.01591 -3.12369 D100 -0.00529 0.00117 0.00419 0.01908 0.02350 0.01821 D101 0.01913 0.00085 0.00273 0.02321 0.02591 0.04504 D102 3.10116 0.00077 0.00240 0.02129 0.02366 3.12483 D103 -3.11536 0.00066 0.00269 0.01580 0.01852 -3.09684 D104 -0.03332 0.00057 0.00237 0.01388 0.01627 -0.01705 Item Value Threshold Converged? Maximum Force 0.044232 0.000450 NO RMS Force 0.008364 0.000300 NO Maximum Displacement 0.911665 0.001800 NO RMS Displacement 0.250879 0.001200 NO Predicted change in Energy=-3.427451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.946788 -4.745161 2.440232 2 6 0 6.601149 -6.104853 3.027660 3 8 0 7.692444 -4.933026 1.293611 4 7 0 4.967167 -1.883250 1.206090 5 6 0 3.477130 -3.597129 1.937328 6 6 0 4.508611 -4.360262 2.258757 7 7 0 5.794353 -3.937771 2.057528 8 6 0 6.049478 -2.653905 1.552465 9 1 0 7.508929 -4.179773 3.173322 10 1 0 7.527693 -6.611619 3.253447 11 1 0 6.040834 -6.042889 3.949470 12 1 0 6.053512 -6.703430 2.314471 13 1 0 8.486510 -5.361157 1.525093 14 6 0 3.775079 -2.311889 1.376833 15 8 0 7.153245 -2.252185 1.477088 16 7 0 2.740128 -1.549342 1.038420 17 8 0 2.194027 -4.012695 2.122878 18 1 0 2.969987 -0.655335 0.653218 19 6 0 1.413457 -1.937482 1.213223 20 6 0 1.160925 -3.199272 1.771923 21 6 0 -0.110105 -3.651718 1.981158 22 6 0 0.350842 -1.153267 0.873095 23 6 0 -1.188266 -2.830294 1.626903 24 6 0 -0.954945 -1.600121 1.080707 25 8 0 0.430698 0.060067 0.332603 26 1 0 -1.746705 -0.932570 0.791977 27 6 0 1.674819 0.643177 0.031250 28 6 0 1.359499 2.023187 -0.522790 29 1 0 2.199523 0.058740 -0.717638 30 1 0 2.288876 0.745061 0.910886 31 7 0 2.548487 2.734023 -0.927571 32 1 0 0.830766 2.592645 0.223463 33 1 0 0.730231 1.916945 -1.392670 34 1 0 2.724704 2.842436 -1.897389 35 1 0 4.349920 -5.333603 2.667471 36 1 0 -0.258813 -4.626019 2.412982 37 1 0 -2.194933 -3.177666 1.788502 38 6 0 3.365374 3.351513 -0.052131 39 7 0 3.218762 3.208813 1.191880 40 7 0 4.294615 4.090552 -0.684454 41 1 0 3.891451 3.743229 1.701477 42 1 0 4.323829 4.182986 -1.668067 43 1 0 4.943924 4.603310 -0.152701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520954 0.000000 3 O 1.380593 2.360303 0.000000 4 N 3.692227 4.879543 4.090956 0.000000 5 C 3.689094 4.151746 4.468541 2.385854 0.000000 6 C 2.475032 2.830817 3.375849 2.730196 1.322740 7 N 1.458234 2.507652 2.275269 2.372812 2.345209 8 C 2.442672 3.793361 2.821478 1.373055 2.766724 9 H 1.083091 2.133357 2.033318 3.950262 4.257060 10 H 2.117176 1.079942 2.585687 5.753732 5.217890 11 H 2.186927 1.080521 3.318614 5.097204 4.074682 12 H 2.156056 1.080203 2.619653 5.063871 4.053281 13 H 1.894116 2.522970 0.931355 4.958162 5.326877 14 C 4.136589 5.009838 4.714131 1.278264 1.433447 15 O 2.680522 4.189527 2.740676 2.233493 3.941385 16 N 5.465741 6.294223 6.003322 2.258166 2.354706 17 O 4.819331 4.961701 5.636247 3.614601 1.361424 18 H 5.977879 6.965670 6.403931 2.408770 3.249659 19 C 6.325058 6.897196 6.957400 3.554131 2.745451 20 C 6.025996 6.294070 6.774616 4.066886 2.355941 21 C 7.155844 7.221770 7.936891 5.432026 3.587918 22 C 7.672296 8.259945 8.268164 4.685534 4.108373 23 C 8.396864 8.565036 9.132336 6.242061 4.738177 24 C 8.612605 9.009872 9.269893 5.930202 4.936104 25 O 8.366107 9.129296 8.864957 5.011888 5.023045 26 H 9.634802 10.071616 10.264151 6.793479 5.974960 27 C 7.913977 8.875985 8.300566 4.313078 4.986146 28 C 9.263252 10.302700 9.580939 5.591471 6.490339 29 H 7.455611 8.449346 7.689930 3.889976 4.695370 30 H 7.360542 8.366466 7.847655 3.764095 4.617374 31 N 9.307273 10.497316 9.496187 5.632205 7.010956 32 H 9.806283 10.807743 10.240291 6.173250 6.946501 33 H 9.885361 10.879165 10.129689 6.256730 7.002810 34 H 9.706316 10.924144 9.763131 6.082133 7.532543 35 H 2.672381 2.406781 3.635989 3.797573 2.076105 36 H 7.206637 7.044420 8.035529 6.024138 3.904117 37 H 9.298003 9.352807 10.054175 7.301397 5.689499 38 C 9.197528 10.458404 9.442888 5.617081 7.228697 39 N 8.872556 10.077450 9.290517 5.383886 6.851517 40 N 9.739996 11.092618 9.842913 6.301809 8.163484 41 H 9.051718 10.299803 9.481102 5.749768 7.355823 42 H 10.172013 11.535843 10.159762 6.743433 8.616610 43 H 9.905991 11.292734 10.029350 6.627391 8.588766 6 7 8 9 10 6 C 0.000000 7 N 1.368256 0.000000 8 C 2.405155 1.403029 0.000000 9 H 3.141800 2.059935 2.661851 0.000000 10 H 3.895237 3.403550 4.554334 2.433238 0.000000 11 H 2.835039 2.841077 4.151014 2.495778 1.737427 12 H 2.807180 2.789633 4.120598 3.037220 1.750232 13 H 4.166981 3.091476 3.642676 2.251220 2.338844 14 C 2.347699 2.680355 2.306666 4.545107 6.007618 15 O 3.471179 2.241584 1.177015 2.592165 4.722322 16 N 3.538083 4.008923 3.526485 5.849653 7.311209 17 O 2.344476 3.601698 4.127490 5.420288 6.039916 18 H 4.321065 4.552309 3.779708 6.274917 7.937959 19 C 4.067307 4.889403 4.703300 6.784146 7.962032 20 C 3.576578 4.700597 4.923772 6.574379 7.373925 21 C 4.680986 5.911876 6.254587 7.729797 8.289492 22 C 5.430647 6.228014 5.931940 8.104875 9.325603 23 C 5.932491 7.083001 7.240275 8.936090 9.639087 24 C 6.233508 7.209147 7.098940 9.092348 10.089155 25 O 6.314963 6.908464 6.358018 8.726241 10.169074 26 H 7.282135 8.215863 8.020087 10.093656 11.150107 27 C 6.166569 6.485479 5.685286 8.195749 9.862593 28 C 7.642142 7.865049 6.941021 9.484379 11.263501 29 H 5.806755 6.049500 5.228189 7.829071 9.415551 30 H 5.727853 5.960879 5.109473 7.524730 9.330249 31 N 8.020203 7.997455 6.887473 9.445839 11.384833 32 H 8.124770 8.405196 7.518476 9.958172 11.779139 33 H 8.186111 8.475075 7.606633 10.196519 11.854463 34 H 8.504983 8.428246 7.291459 9.895067 11.788935 35 H 1.067531 2.099229 3.363408 3.400962 3.474900 36 H 4.777316 6.102528 6.665152 7.817612 8.079521 37 H 6.823282 8.029871 8.264402 9.853268 10.414776 38 C 8.131338 7.967701 6.770833 9.181115 11.292287 39 N 7.751956 7.645696 6.520309 8.770567 10.920523 40 N 8.951232 8.615199 7.319225 9.675357 11.853115 41 H 8.146043 7.921210 6.752970 8.833257 11.083941 42 H 9.404317 9.054789 7.751953 10.174461 12.288594 43 H 9.292483 8.863318 7.536379 9.735719 12.002180 11 12 13 14 15 11 H 0.000000 12 H 1.763433 0.000000 13 H 3.510512 2.888649 0.000000 14 C 5.066800 5.035480 5.614054 0.000000 15 O 4.660426 4.660923 3.383135 3.380181 0.000000 16 N 6.289740 6.258710 6.912864 1.329333 4.490214 17 O 4.717631 4.708757 6.463052 2.439067 5.301913 18 H 7.022899 6.989088 7.303215 1.978879 4.552839 19 C 6.764173 6.742190 7.864280 2.396708 5.754462 20 C 6.053212 6.042425 7.641916 2.788790 6.073863 21 C 6.886653 6.885798 8.776785 4.153914 7.414110 22 C 8.108544 8.087170 9.182622 3.649871 6.917017 23 C 8.244693 8.241194 10.000846 4.996606 8.362862 24 C 8.769772 8.756963 10.172706 4.792435 8.144019 25 O 9.044414 9.016027 9.783037 4.231014 7.200625 26 H 9.835185 9.821619 11.174459 5.721422 9.023296 27 C 8.894830 8.852044 9.202322 3.867053 6.362918 28 C 10.342997 10.307166 10.465021 5.313801 7.473006 29 H 8.588797 8.353075 8.598334 3.533988 5.890379 30 H 8.329853 8.463011 8.722031 3.430867 5.741617 31 N 10.630907 10.576462 10.334777 5.681200 7.200587 32 H 10.751762 10.865837 11.116098 5.835555 8.063356 33 H 10.959011 10.788470 11.029233 5.901210 8.177546 34 H 11.141431 10.951908 10.592957 6.196038 7.546803 35 H 2.237363 2.214331 4.291522 3.335707 4.332525 36 H 6.637308 6.646111 8.820967 4.764566 7.838979 37 H 8.983715 8.985795 10.905515 6.046494 9.399039 38 C 10.555836 10.673742 10.228601 5.855247 6.934545 39 N 10.057951 10.370563 10.065018 5.551742 6.736765 40 N 11.278704 11.340076 10.573027 6.746116 7.285215 41 H 10.268467 10.685642 10.199780 6.064931 6.828956 42 H 11.792936 11.720344 10.891045 7.194161 7.701235 43 H 11.461787 11.625854 10.707731 7.178137 7.384790 16 17 18 19 20 16 N 0.000000 17 O 2.746339 0.000000 18 H 1.000232 3.746182 0.000000 19 C 1.393292 2.396512 2.092914 0.000000 20 C 2.398786 1.360929 3.315994 1.402866 0.000000 21 C 3.665046 2.336539 4.497633 2.418589 1.365285 22 C 2.427529 3.624309 2.675108 1.363756 2.377028 23 C 4.173658 3.617177 4.792658 2.781583 2.382409 24 C 3.695663 4.101543 4.059613 2.395976 2.740796 25 O 2.902041 4.785583 2.657552 2.394057 3.637054 26 H 4.535726 5.175696 4.726869 3.342741 3.814779 27 C 2.637501 5.130460 1.936604 2.850468 4.249523 28 C 4.135998 6.642881 3.339334 4.324760 5.707821 29 H 2.441705 4.964387 1.727068 2.886351 4.229804 30 H 2.341832 4.910617 1.578422 2.837922 4.191827 31 N 4.716891 7.412764 3.763549 5.262532 6.664577 32 H 4.633128 7.006909 3.912842 4.673457 6.004417 33 H 4.686686 7.047156 3.977284 4.702561 6.031237 34 H 5.282701 7.964734 4.335916 5.851743 7.239578 35 H 4.423332 2.586359 5.277084 4.719247 3.940440 36 H 4.510987 2.544946 5.411861 3.385874 2.112396 37 H 5.250608 4.480185 5.858961 3.858690 3.355969 38 C 5.059507 7.767514 4.087625 5.777937 7.148395 39 N 4.784629 7.353027 3.909435 5.453799 6.755345 40 N 6.098618 8.829280 5.105630 6.945462 8.306343 41 H 5.456784 7.950671 4.614684 6.216857 7.460499 42 H 6.533971 9.277742 5.534493 7.364253 8.737003 43 H 6.643088 9.326078 5.674441 7.557241 8.882316 21 22 23 24 25 21 C 0.000000 22 C 2.771738 0.000000 23 C 1.400952 2.397810 0.000000 24 C 2.394497 1.395657 1.366050 0.000000 25 O 4.097262 1.330673 3.556746 2.288207 0.000000 26 H 3.389156 2.110684 2.147163 1.075115 2.436685 27 C 5.043235 2.385127 4.775810 3.612396 1.406652 28 C 6.374484 3.613274 5.888001 4.588706 2.334140 29 H 5.136670 2.723420 5.031948 3.992059 2.057122 30 H 5.121744 2.713126 5.038487 4.006381 2.063117 31 N 7.503766 4.814880 7.172885 5.923852 3.636359 32 H 6.554907 3.831998 5.954359 4.637124 2.566304 33 H 6.564975 3.834558 5.944302 4.618135 2.552309 34 H 8.077952 5.410772 7.740273 6.491933 4.239918 35 H 4.815764 6.057030 6.166104 6.678196 7.064247 36 H 1.076033 3.847458 2.169431 3.378699 5.173278 37 H 2.146707 3.378924 1.077108 2.127720 4.415484 38 C 8.078271 5.498772 7.859358 6.668370 4.426506 39 N 7.666238 5.230137 7.488788 6.368519 4.292582 40 N 9.297838 6.743660 9.127018 7.940871 5.675303 41 H 8.412842 6.099000 8.307844 7.240462 5.236058 42 H 9.713867 7.121639 9.509264 8.298527 6.013120 43 H 9.911713 7.435513 9.799449 8.648729 6.422288 26 27 28 29 30 26 H 0.000000 27 C 3.842982 0.000000 28 C 4.484821 1.520137 0.000000 29 H 4.339856 1.085225 2.145381 0.000000 30 H 4.372013 1.077593 2.133723 1.769494 0.000000 31 N 5.903340 2.460543 1.443201 2.706101 2.720899 32 H 4.403828 2.133025 1.077374 3.029825 2.451979 33 H 4.362068 2.131262 1.078868 2.463212 3.018121 34 H 6.440253 3.107836 2.103444 3.068646 3.532045 35 H 7.749542 7.058875 8.558197 6.720159 6.654596 36 H 4.299191 6.097213 7.446451 6.147452 6.131517 37 H 2.496883 5.715047 6.710062 6.005523 6.021839 38 C 6.723037 3.193745 2.451428 3.555904 2.979906 39 N 6.478182 3.211434 2.793324 3.822050 2.648343 40 N 7.994320 4.388617 3.593750 4.543789 4.214310 41 H 7.380995 4.160941 3.783739 4.721249 3.490314 42 H 8.310964 4.736579 3.842349 4.735546 4.755141 43 H 8.735153 5.138437 4.431941 5.338914 4.802768 31 32 33 34 35 31 N 0.000000 32 H 2.072543 0.000000 33 H 2.046946 1.754583 0.000000 34 H 0.991642 2.854367 2.255925 0.000000 35 H 9.014215 9.010162 9.064068 9.504046 0.000000 36 H 8.556310 7.621698 7.633582 9.124609 4.669675 37 H 8.051407 6.700798 6.680682 8.604084 6.946636 38 C 1.347217 2.660089 3.286184 2.018562 9.154059 39 N 2.273052 2.649533 3.813346 3.149906 8.742411 40 N 2.224464 3.881532 4.234497 2.343848 10.002658 41 H 3.119926 3.588337 4.785641 3.889031 9.139595 42 H 2.408250 4.278851 4.257315 2.099253 10.457678 43 H 3.135726 4.593729 5.148717 3.327093 10.346421 36 37 38 39 40 36 H 0.000000 37 H 2.497251 0.000000 38 C 9.102336 8.771267 0.000000 39 N 8.658476 8.393520 1.260723 0.000000 40 N 10.310501 10.052698 1.345177 2.335713 0.000000 41 H 9.368843 9.216856 1.872255 0.998899 2.444553 42 H 10.735648 10.422156 2.054565 3.217062 0.988379 43 H 10.900996 10.736626 2.017159 2.593975 0.983506 41 42 43 41 H 0.000000 42 H 3.425517 0.000000 43 H 2.299003 1.690421 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -4.808289 -1.422212 0.188417 2 6 0 -5.901498 -0.374603 0.332327 3 8 0 -5.030692 -2.140362 -0.969527 4 7 0 -1.127801 -1.298232 -0.078361 5 6 0 -1.965766 0.927879 0.107499 6 6 0 -3.201839 0.460487 0.165037 7 7 0 -3.457798 -0.881391 0.087755 8 6 0 -2.402695 -1.802009 -0.000051 9 1 0 -4.832198 -2.074147 1.052995 10 1 0 -6.848830 -0.890973 0.379242 11 1 0 -5.815369 0.212565 1.235289 12 1 0 -5.917479 0.283986 -0.523735 13 1 0 -5.847835 -2.580337 -0.891290 14 6 0 -0.916334 -0.038393 -0.033148 15 8 0 -2.616988 -2.958718 0.038257 16 7 0 0.325638 0.429775 -0.106978 17 8 0 -1.701244 2.261801 0.171969 18 1 0 1.042824 -0.261118 -0.200647 19 6 0 0.637677 1.786202 -0.043729 20 6 0 -0.415277 2.701691 0.101871 21 6 0 -0.193446 4.046718 0.177348 22 6 0 1.911906 2.267334 -0.112163 23 6 0 1.122919 4.520975 0.107143 24 6 0 2.156463 3.639289 -0.036069 25 8 0 3.008393 1.526719 -0.253216 26 1 0 3.183422 3.951953 -0.094977 27 6 0 2.931944 0.127496 -0.375697 28 6 0 4.369640 -0.356571 -0.473294 29 1 0 2.390513 -0.148492 -1.274805 30 1 0 2.463409 -0.321221 0.484730 31 7 0 4.453634 -1.785937 -0.654087 32 1 0 4.901611 -0.070188 0.418740 33 1 0 4.839724 0.108793 -1.325593 34 1 0 4.715439 -2.132958 -1.545372 35 1 0 -4.026453 1.132357 0.255720 36 1 0 -1.030203 4.713866 0.289593 37 1 0 1.308684 5.580288 0.166388 38 6 0 4.303768 -2.661531 0.358763 39 7 0 3.924485 -2.282946 1.499921 40 7 0 4.604945 -3.914669 -0.026516 41 1 0 3.879573 -3.047688 2.140975 42 1 0 4.932389 -4.129462 -0.934006 43 1 0 4.548258 -4.645468 0.629230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2703178 0.1354538 0.0928760 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2204.9967696543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.99D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.002611 0.000404 0.008702 Ang= -1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.59243182 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0008 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 -0.002274443 0.002861684 0.003617634 2 6 -0.005097038 0.002809147 0.002427725 3 8 -0.011226743 0.000805380 -0.012501904 4 7 0.005387406 0.000606563 -0.004009499 5 6 -0.000302616 0.001935136 -0.000854661 6 6 0.000749506 -0.006185606 -0.001306517 7 7 -0.001940254 -0.006253292 0.004529686 8 6 -0.025885989 -0.000810863 0.006113314 9 1 0.000911166 0.002547216 -0.001752859 10 1 0.002968667 -0.001888802 0.000248156 11 1 -0.001426869 0.000892557 0.002744688 12 1 -0.000045844 -0.002294028 -0.001674057 13 1 0.018748606 -0.006242330 0.001884630 14 6 0.001044221 -0.010266347 0.005353773 15 8 0.033298784 0.010347420 -0.000430019 16 7 0.011533549 0.010551746 -0.006122974 17 8 -0.004745518 -0.003823890 0.001855303 18 1 0.004645149 -0.024321000 0.010685793 19 6 0.003609709 -0.016441986 0.007447842 20 6 0.005502328 0.003601069 -0.001614341 21 6 -0.009908751 -0.000774977 0.000393571 22 6 -0.018840928 -0.002555188 0.001216243 23 6 0.003462313 -0.008714565 0.003795793 24 6 -0.002271456 0.001767593 -0.000860243 25 8 0.008437356 0.014860729 -0.006520035 26 1 -0.000211888 -0.002013277 0.000933890 27 6 -0.009893588 0.021111053 -0.010790475 28 6 0.005517619 -0.000164306 -0.001363939 29 1 -0.003828278 0.004000067 -0.003534830 30 1 -0.006127112 0.010559130 0.000301620 31 7 -0.017874730 -0.014920798 -0.009692345 32 1 -0.001964802 0.000671299 0.001788854 33 1 -0.003291818 -0.000285357 -0.001212660 34 1 -0.001891724 -0.000990180 0.000122164 35 1 0.000409913 -0.000464471 0.000549562 36 1 0.000641030 0.001902630 -0.000839861 37 1 0.001794606 0.001117697 -0.000488270 38 6 -0.003102785 -0.001257357 -0.000999991 39 7 -0.003167908 -0.001863994 0.010762182 40 7 0.016520906 0.011652272 -0.003054288 41 1 0.001122431 0.000965571 0.003126729 42 1 0.000833070 0.001732850 -0.002758096 43 1 0.008182744 0.005233804 0.002482713 ------------------------------------------------------------------- Cartesian Forces: Max 0.033298784 RMS 0.007667326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122743072 RMS 0.014761844 Search for a local minimum. Step number 3 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.57D-03 DEPred=-3.43D-02 R= 2.50D-01 Trust test= 2.50D-01 RLast= 5.89D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00254 0.00814 0.00862 0.00883 Eigenvalues --- 0.00925 0.00939 0.01017 0.01097 0.01176 Eigenvalues --- 0.01245 0.01246 0.01271 0.01461 0.01543 Eigenvalues --- 0.01558 0.01593 0.01696 0.01715 0.01815 Eigenvalues --- 0.01895 0.01972 0.02065 0.02122 0.02143 Eigenvalues --- 0.02207 0.02276 0.02362 0.02531 0.02571 Eigenvalues --- 0.02707 0.03327 0.04246 0.04757 0.05155 Eigenvalues --- 0.05352 0.05452 0.05600 0.05791 0.05925 Eigenvalues --- 0.08196 0.09338 0.10903 0.12782 0.13442 Eigenvalues --- 0.14922 0.15949 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16403 0.17823 0.19077 Eigenvalues --- 0.20239 0.22020 0.22030 0.22118 0.22591 Eigenvalues --- 0.23490 0.23582 0.23702 0.24915 0.24928 Eigenvalues --- 0.24981 0.24991 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.26061 0.27756 0.28662 0.29587 Eigenvalues --- 0.33507 0.33544 0.33563 0.33610 0.33763 Eigenvalues --- 0.33792 0.33915 0.34232 0.34820 0.35079 Eigenvalues --- 0.36002 0.36410 0.36563 0.36813 0.37188 Eigenvalues --- 0.38571 0.38827 0.38908 0.38938 0.39039 Eigenvalues --- 0.39357 0.40127 0.40902 0.42563 0.42907 Eigenvalues --- 0.43872 0.43946 0.45604 0.46180 0.46781 Eigenvalues --- 0.47174 0.47234 0.49026 0.50267 0.56376 Eigenvalues --- 0.56696 0.57412 0.58361 0.59331 0.69006 Eigenvalues --- 0.75912 0.79762 1.00710 RFO step: Lambda=-3.65192081D-02 EMin= 2.30128630D-03 Quartic linear search produced a step of -0.40113. Iteration 1 RMS(Cart)= 0.40214471 RMS(Int)= 0.01002301 Iteration 2 RMS(Cart)= 0.08616552 RMS(Int)= 0.00048561 Iteration 3 RMS(Cart)= 0.00223397 RMS(Int)= 0.00007817 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00007817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87419 0.00270 0.01148 -0.01109 0.00039 2.87458 R2 2.60894 0.01362 0.03722 -0.04061 -0.00339 2.60555 R3 2.75566 0.00099 0.00111 0.00332 0.00443 2.76010 R4 2.04674 0.00062 0.00222 -0.00103 0.00118 2.04793 R5 2.04080 0.00349 0.00860 -0.00688 0.00172 2.04252 R6 2.04189 0.00313 0.00889 -0.00894 -0.00005 2.04184 R7 2.04129 0.00240 0.00929 -0.01055 -0.00126 2.04003 R8 1.76001 0.01932 0.03189 -0.02759 0.00430 1.76430 R9 2.59470 0.00395 0.01520 -0.01540 -0.00021 2.59448 R10 2.41557 0.01042 0.00095 0.01169 0.01264 2.42821 R11 2.49962 0.00662 0.00384 0.00452 0.00838 2.50800 R12 2.70882 -0.00509 0.00208 -0.00549 -0.00331 2.70551 R13 2.57272 -0.00514 0.00004 -0.00078 -0.00062 2.57210 R14 2.58563 0.00299 0.02606 -0.03592 -0.00987 2.57576 R15 2.01734 0.00057 -0.00381 0.00532 0.00151 2.01885 R16 2.65134 0.00705 -0.00755 0.02514 0.01756 2.66890 R17 2.22424 0.03479 0.03125 -0.02232 0.00893 2.23317 R18 2.51207 0.01781 0.03537 -0.03270 0.00261 2.51469 R19 1.89016 -0.02479 -0.02218 0.01189 -0.01029 1.87987 R20 2.63294 0.02670 0.03910 -0.03138 0.00760 2.64054 R21 2.57178 0.00141 -0.01633 0.02774 0.01146 2.58324 R22 2.65103 0.01804 0.04328 -0.05237 -0.00922 2.64182 R23 2.57713 0.06754 0.00660 0.05007 0.05660 2.63373 R24 2.58001 -0.00039 -0.01906 0.03099 0.01194 2.59195 R25 2.64742 -0.01913 0.01171 -0.04456 -0.03278 2.61464 R26 2.03341 -0.00215 -0.00774 0.00795 0.00020 2.03361 R27 2.63741 0.00921 0.03407 -0.04137 -0.00730 2.63011 R28 2.51461 0.05482 0.05418 -0.03210 0.02208 2.53669 R29 2.58146 -0.00293 -0.02122 0.03132 0.01016 2.59162 R30 2.03544 -0.00211 -0.00850 0.00950 0.00100 2.03644 R31 2.03167 -0.00134 -0.00756 0.00821 0.00066 2.03233 R32 2.65819 0.00151 0.00154 -0.00047 0.00107 2.65926 R33 2.87264 0.00081 0.00735 -0.00857 -0.00121 2.87143 R34 2.05078 -0.00157 0.00549 -0.00935 -0.00386 2.04691 R35 2.03635 -0.00225 0.00644 -0.00905 -0.00260 2.03375 R36 2.72725 0.00079 0.00713 -0.00839 -0.00126 2.72599 R37 2.03594 0.00256 0.00938 -0.01041 -0.00104 2.03490 R38 2.03877 0.00293 0.00940 -0.00944 -0.00004 2.03873 R39 1.87393 -0.00056 0.00053 -0.00159 -0.00106 1.87287 R40 2.54587 0.02612 0.03831 -0.02284 0.01547 2.56134 R41 2.38242 0.01404 0.00189 0.01558 0.01748 2.39990 R42 2.54202 0.02944 0.05007 -0.03899 0.01107 2.55309 R43 1.88765 0.00287 0.00119 0.00338 0.00458 1.89222 R44 1.86777 0.00293 0.00886 -0.00993 -0.00108 1.86669 R45 1.85856 0.00947 0.01637 -0.01161 0.00476 1.86332 A1 1.89849 0.00146 -0.00023 0.00507 0.00483 1.90332 A2 2.00065 -0.00292 -0.00676 0.00833 0.00165 2.00230 A3 1.89990 0.00096 0.00324 -0.00488 -0.00164 1.89826 A4 1.85898 0.00153 0.02005 -0.03375 -0.01374 1.84525 A5 1.93142 -0.00027 -0.01570 0.03346 0.01769 1.94911 A6 1.87421 -0.00077 -0.00131 -0.00673 -0.00811 1.86610 A7 1.88103 -0.00011 0.00770 -0.01604 -0.00840 1.87263 A8 1.97803 -0.00100 -0.01747 0.03075 0.01336 1.99139 A9 1.93434 0.00107 -0.00619 0.01494 0.00887 1.94321 A10 1.86863 0.00043 0.01130 -0.02199 -0.01077 1.85786 A11 1.88912 -0.00088 0.00625 -0.01695 -0.01071 1.87840 A12 1.90937 0.00044 -0.00041 0.00537 0.00517 1.91454 A13 1.89295 0.00611 0.00186 0.02378 0.02563 1.91859 A14 2.10971 0.00232 0.00299 0.00360 0.00655 2.11625 A15 2.03780 0.00370 0.01596 -0.02250 -0.00662 2.03118 A16 2.12436 0.00170 -0.01025 0.02385 0.01350 2.13786 A17 2.12101 -0.00540 -0.00570 -0.00141 -0.00696 2.11406 A18 2.11635 -0.00086 -0.00707 0.01195 0.00487 2.12122 A19 2.09803 0.00092 -0.00324 0.00590 0.00267 2.10070 A20 2.06864 -0.00007 0.01037 -0.01828 -0.00790 2.06073 A21 2.13303 0.00286 -0.00310 0.01881 0.01573 2.14876 A22 2.04589 -0.00282 0.01194 -0.03393 -0.02197 2.02392 A23 2.10177 -0.00005 -0.00855 0.01430 0.00570 2.10747 A24 2.05000 -0.00220 0.00934 -0.02342 -0.01414 2.03587 A25 2.13114 0.00357 -0.01318 0.03601 0.02287 2.15401 A26 2.10121 -0.00135 0.00400 -0.01268 -0.00865 2.09257 A27 2.14925 -0.00298 -0.01214 0.01357 0.00144 2.15069 A28 2.09405 -0.00112 0.00278 -0.00216 0.00062 2.09467 A29 2.03985 0.00410 0.00937 -0.01142 -0.00206 2.03779 A30 2.01732 -0.01436 0.00497 -0.03829 -0.03322 1.98410 A31 2.15266 0.00864 -0.00900 0.02964 0.02044 2.17310 A32 2.11312 0.00572 0.00406 0.00858 0.01274 2.12586 A33 2.09192 0.00715 0.01663 -0.01910 -0.00225 2.08967 A34 2.06228 -0.02946 -0.01754 -0.01124 -0.02894 2.03334 A35 2.15369 0.04577 0.02566 0.01640 0.04225 2.19594 A36 2.06721 -0.01631 -0.00812 -0.00514 -0.01331 2.05390 A37 2.09861 0.01496 0.00623 0.01357 0.01979 2.11839 A38 2.05908 -0.02699 -0.00651 -0.03442 -0.04087 2.01822 A39 2.12549 0.01203 0.00027 0.02085 0.02107 2.14657 A40 2.07533 0.00408 0.00738 -0.01205 -0.00461 2.07072 A41 2.08314 -0.00240 0.00317 -0.00791 -0.00477 2.07837 A42 2.12471 -0.00169 -0.01055 0.01997 0.00938 2.13409 A43 2.10342 -0.02113 -0.00689 -0.01882 -0.02581 2.07761 A44 2.18815 0.08942 0.03574 0.06129 0.09708 2.28522 A45 1.99162 -0.06829 -0.02885 -0.04248 -0.07129 1.92033 A46 2.09171 0.00283 0.00018 -0.00437 -0.00408 2.08763 A47 2.08544 -0.00090 0.00254 -0.00063 0.00186 2.08730 A48 2.10603 -0.00192 -0.00272 0.00500 0.00223 2.10826 A49 2.10320 0.01851 0.00717 0.01953 0.02673 2.12993 A50 2.03786 -0.00745 0.01006 -0.02841 -0.01837 2.01949 A51 2.14212 -0.01106 -0.01723 0.00888 -0.00837 2.13375 A52 2.11540 0.12274 0.00816 0.17455 0.18271 2.29811 A53 1.84517 -0.00035 0.02642 -0.04815 -0.02191 1.82326 A54 1.93074 0.00213 -0.00690 0.01633 0.00930 1.94004 A55 1.94799 0.00244 -0.01035 0.02124 0.01052 1.95851 A56 1.91525 -0.00462 -0.00388 -0.00572 -0.00956 1.90568 A57 1.90698 -0.00731 -0.00817 -0.00492 -0.01317 1.89380 A58 1.91634 0.00706 0.00331 0.01832 0.02162 1.93796 A59 1.95894 -0.00189 -0.01362 0.02269 0.00914 1.96808 A60 1.90624 -0.00012 -0.00434 0.00623 0.00200 1.90824 A61 1.90229 0.00032 0.00268 -0.00622 -0.00365 1.89864 A62 1.91586 0.00100 -0.00200 0.00691 0.00513 1.92098 A63 1.87852 0.00152 0.00889 -0.00924 -0.00036 1.87815 A64 1.90106 -0.00081 0.00880 -0.02208 -0.01327 1.88779 A65 2.06525 -0.00062 0.00440 -0.01343 -0.00902 2.05623 A66 2.14485 -0.00246 -0.00880 0.01316 0.00437 2.14922 A67 2.06878 0.00311 0.00466 0.00011 0.00477 2.07355 A68 2.11625 -0.01137 -0.01252 -0.00010 -0.01263 2.10362 A69 1.94467 0.01933 0.03840 -0.02435 0.01404 1.95871 A70 2.22227 -0.00796 -0.02589 0.02444 -0.00146 2.22081 A71 1.94392 0.00365 0.03954 -0.05501 -0.01547 1.92844 A72 2.14076 -0.00009 -0.00945 0.01474 0.00529 2.14605 A73 2.08099 0.00297 0.00458 0.00495 0.00952 2.09051 A74 2.05985 -0.00286 0.00491 -0.01954 -0.01464 2.04521 D1 1.04585 0.00001 -0.00894 0.01713 0.00816 1.05400 D2 3.11034 -0.00014 -0.00052 -0.00247 -0.00291 3.10743 D3 -1.01834 0.00053 -0.01760 0.03886 0.02121 -0.99713 D4 3.12424 0.00112 0.01208 -0.01692 -0.00485 3.11939 D5 -1.09445 0.00098 0.02051 -0.03651 -0.01591 -1.11037 D6 1.06005 0.00165 0.00343 0.00482 0.00820 1.06826 D7 -1.06005 -0.00111 0.00829 -0.02361 -0.01535 -1.07540 D8 1.00445 -0.00125 0.01671 -0.04320 -0.02642 0.97803 D9 -3.12423 -0.00058 -0.00037 -0.00187 -0.00230 -3.12653 D10 -1.09032 -0.00285 0.01849 -0.06293 -0.04453 -1.13485 D11 3.02784 -0.00112 0.01424 -0.05536 -0.04097 2.98687 D12 0.99604 -0.00093 0.01306 -0.04552 -0.03252 0.96352 D13 0.03806 -0.00447 0.04613 -0.15620 -0.11006 -0.07200 D14 3.10387 -0.00463 0.05058 -0.16812 -0.11757 2.98630 D15 2.13847 -0.00333 0.05586 -0.16851 -0.11263 2.02584 D16 -1.07890 -0.00349 0.06031 -0.18043 -0.12013 -1.19904 D17 -2.07502 -0.00325 0.04724 -0.15045 -0.10319 -2.17821 D18 0.99079 -0.00341 0.05168 -0.16237 -0.11070 0.88010 D19 0.03454 0.00125 -0.01003 0.03543 0.02546 0.06000 D20 -3.06344 0.00065 -0.01503 0.03847 0.02339 -3.04005 D21 0.00652 -0.00046 0.00000 -0.00466 -0.00469 0.00182 D22 3.13850 -0.00038 0.00104 -0.00640 -0.00536 3.13314 D23 -0.00455 -0.00001 0.00342 -0.00767 -0.00424 -0.00879 D24 -3.12655 0.00038 -0.00675 0.01874 0.01197 -3.11458 D25 3.13162 -0.00050 0.00709 -0.02041 -0.01336 3.11825 D26 0.00962 -0.00011 -0.00308 0.00600 0.00284 0.01246 D27 -0.02269 -0.00023 0.00367 -0.01076 -0.00710 -0.02979 D28 3.12823 -0.00028 0.00268 -0.00912 -0.00647 3.12176 D29 3.12432 0.00024 -0.00001 0.00186 0.00183 3.12614 D30 -0.00795 0.00019 -0.00099 0.00351 0.00246 -0.00549 D31 -3.13539 0.00055 -0.00361 0.01330 0.00963 -3.12576 D32 0.00052 0.00006 0.00019 -0.00011 0.00008 0.00060 D33 3.10937 0.00066 -0.00840 0.02600 0.01762 3.12699 D34 0.04593 0.00094 -0.01373 0.04032 0.02660 0.07253 D35 -0.05150 0.00029 0.00164 0.00028 0.00188 -0.04962 D36 -3.11494 0.00057 -0.00368 0.01460 0.01087 -3.10407 D37 -3.12788 -0.00144 0.01232 -0.04187 -0.02956 3.12575 D38 -0.02911 -0.00072 0.01691 -0.04358 -0.02673 -0.05584 D39 -0.06063 -0.00146 0.01687 -0.05331 -0.03638 -0.09701 D40 3.03813 -0.00074 0.02145 -0.05501 -0.03355 3.00459 D41 0.00438 0.00000 0.00322 -0.00806 -0.00477 -0.00039 D42 -3.12351 -0.00010 0.00066 -0.00224 -0.00158 -3.12509 D43 3.13695 0.00004 0.00411 -0.00956 -0.00537 3.13158 D44 0.00907 -0.00005 0.00154 -0.00374 -0.00219 0.00688 D45 -0.00294 -0.00021 -0.00134 0.00097 -0.00035 -0.00328 D46 3.13525 0.00041 -0.00187 0.00832 0.00659 -3.14135 D47 -3.13010 -0.00017 -0.00404 0.00745 0.00342 -3.12667 D48 0.00809 0.00045 -0.00457 0.01480 0.01036 0.01845 D49 0.00597 -0.00029 0.00001 -0.00276 -0.00272 0.00324 D50 -3.13577 -0.00059 0.00049 -0.00637 -0.00580 -3.14157 D51 -0.00498 0.00045 0.00062 0.00236 0.00289 -0.00208 D52 3.13677 0.00076 0.00012 0.00611 0.00620 -3.14021 D53 3.13985 -0.00027 0.00102 -0.00467 -0.00357 3.13628 D54 -0.00159 0.00004 0.00052 -0.00092 -0.00026 -0.00185 D55 -3.13615 -0.00106 -0.00004 -0.00963 -0.00984 3.13719 D56 0.00695 -0.00056 -0.00111 -0.00323 -0.00426 0.00270 D57 0.00203 -0.00046 -0.00059 -0.00227 -0.00286 -0.00084 D58 -3.13805 0.00004 -0.00167 0.00413 0.00272 -3.13533 D59 -3.14151 0.00058 -0.00058 0.00603 0.00533 -3.13618 D60 0.00090 0.00028 -0.00045 0.00324 0.00271 0.00361 D61 -0.00007 0.00027 -0.00010 0.00237 0.00220 0.00213 D62 -3.14084 -0.00002 0.00004 -0.00043 -0.00041 -3.14126 D63 0.00130 -0.00017 -0.00027 -0.00065 -0.00097 0.00033 D64 -3.14089 -0.00018 -0.00013 -0.00136 -0.00146 3.14084 D65 -3.14114 0.00013 -0.00039 0.00220 0.00172 -3.13941 D66 -0.00013 0.00012 -0.00026 0.00150 0.00124 0.00110 D67 -0.00084 0.00052 0.00023 0.00397 0.00412 0.00329 D68 3.14006 0.00024 0.00027 0.00163 0.00179 -3.14134 D69 3.13940 0.00020 0.00115 -0.00166 -0.00023 3.13917 D70 -0.00289 -0.00009 0.00119 -0.00400 -0.00256 -0.00545 D71 0.02403 -0.00425 -0.00132 -0.04081 -0.04220 -0.01818 D72 -3.11614 -0.00380 -0.00233 -0.03478 -0.03703 3.13002 D73 -0.00086 -0.00020 0.00021 -0.00246 -0.00218 -0.00304 D74 3.14147 0.00010 0.00016 0.00004 0.00031 -3.14140 D75 3.14133 -0.00020 0.00007 -0.00175 -0.00168 3.13964 D76 0.00048 0.00010 0.00002 0.00076 0.00080 0.00128 D77 -3.11243 -0.00230 -0.00044 -0.02686 -0.02733 -3.13977 D78 1.09844 0.00229 -0.00763 -0.00055 -0.00808 1.09036 D79 -1.04084 -0.00999 -0.00018 -0.05052 -0.05076 -1.09160 D80 -3.10466 -0.00064 -0.00991 0.01625 0.00637 -3.09829 D81 1.04966 -0.00057 0.00407 -0.01199 -0.00779 1.04187 D82 -1.02543 0.00029 -0.00560 0.01474 0.00919 -1.01625 D83 -1.02209 -0.00075 -0.00488 0.00517 0.00029 -1.02179 D84 3.13223 -0.00067 0.00910 -0.02307 -0.01386 3.11837 D85 1.05714 0.00018 -0.00057 0.00365 0.00312 1.06025 D86 1.07988 0.00053 -0.00811 0.02108 0.01281 1.09269 D87 -1.04898 0.00061 0.00587 -0.00716 -0.00135 -1.05033 D88 -3.12408 0.00147 -0.00381 0.01957 0.01563 -3.10844 D89 1.86881 0.00002 0.01277 -0.02961 -0.01679 1.85203 D90 -1.37391 0.00059 0.01626 -0.03153 -0.01522 -1.38913 D91 -2.29100 -0.00070 -0.00277 -0.00153 -0.00428 -2.29528 D92 0.74947 -0.00014 0.00072 -0.00345 -0.00272 0.74675 D93 -0.22430 -0.00023 0.01202 -0.02953 -0.01756 -0.24186 D94 2.81616 0.00033 0.01551 -0.03145 -0.01600 2.80017 D95 0.14762 -0.00077 0.01340 -0.04028 -0.02684 0.12078 D96 -2.99424 -0.00132 0.01624 -0.05215 -0.03595 -3.03019 D97 -3.09530 -0.00041 0.01688 -0.04295 -0.02602 -3.12132 D98 0.04603 -0.00096 0.01972 -0.05481 -0.03513 0.01090 D99 -3.12369 -0.00024 -0.00638 0.01083 0.00458 -3.11912 D100 0.01821 0.00040 -0.00943 0.02473 0.01517 0.03338 D101 0.04504 0.00080 -0.01039 0.03292 0.02256 0.06759 D102 3.12483 0.00116 -0.00949 0.03493 0.02547 -3.13288 D103 -3.09684 0.00021 -0.00743 0.02016 0.01270 -3.08414 D104 -0.01705 0.00057 -0.00653 0.02217 0.01561 -0.00144 Item Value Threshold Converged? Maximum Force 0.122743 0.000450 NO RMS Force 0.014762 0.000300 NO Maximum Displacement 1.806845 0.001800 NO RMS Displacement 0.478923 0.001200 NO Predicted change in Energy=-3.067461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.976581 -5.302581 2.555080 2 6 0 6.522189 -6.577539 3.249300 3 8 0 7.612965 -5.633556 1.377561 4 7 0 5.291163 -2.261892 1.337809 5 6 0 3.622584 -3.834880 2.014878 6 6 0 4.578209 -4.691711 2.352541 7 7 0 5.896902 -4.393432 2.179536 8 6 0 6.294242 -3.121007 1.712939 9 1 0 7.631045 -4.755829 3.223798 10 1 0 7.406027 -7.166135 3.450862 11 1 0 6.040172 -6.413221 4.202259 12 1 0 5.877573 -7.163586 2.611791 13 1 0 8.396507 -6.106751 1.561434 14 6 0 4.054064 -2.582287 1.472124 15 8 0 7.439435 -2.829670 1.699823 16 7 0 3.101653 -1.726674 1.109293 17 8 0 2.299651 -4.122906 2.154408 18 1 0 3.451950 -0.868898 0.747197 19 6 0 1.731008 -1.969436 1.231275 20 6 0 1.361943 -3.205088 1.771024 21 6 0 0.055199 -3.582127 1.948654 22 6 0 0.711546 -1.094444 0.860449 23 6 0 -0.945489 -2.702577 1.575320 24 6 0 -0.612289 -1.484505 1.040450 25 8 0 0.759598 0.133382 0.320028 26 1 0 -1.355044 -0.768753 0.736087 27 6 0 1.843536 0.957167 -0.035954 28 6 0 1.197627 2.215477 -0.591223 29 1 0 2.447526 0.496550 -0.808163 30 1 0 2.444810 1.228529 0.814381 31 7 0 2.163513 3.174075 -1.069817 32 1 0 0.577969 2.662693 0.167442 33 1 0 0.567129 1.944059 -1.423520 34 1 0 2.263500 3.279752 -2.050163 35 1 0 4.327371 -5.654916 2.740671 36 1 0 -0.157506 -4.549010 2.370522 37 1 0 -1.977462 -2.983423 1.707457 38 6 0 2.850425 4.006441 -0.249796 39 7 0 2.763660 3.885962 1.011466 40 7 0 3.591457 4.903505 -0.936416 41 1 0 3.312877 4.587039 1.469171 42 1 0 3.575668 4.971752 -1.921737 43 1 0 4.142516 5.559451 -0.448241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521161 0.000000 3 O 1.378797 2.363113 0.000000 4 N 3.683501 4.877913 4.093955 0.000000 5 C 3.700711 4.177761 4.423183 2.390998 0.000000 6 C 2.483219 2.852996 3.323763 2.728004 1.327175 7 N 1.460580 2.511116 2.264054 2.370420 2.347683 8 C 2.435992 3.789456 2.857344 1.372942 2.781822 9 H 1.083718 2.132801 2.044340 3.905346 4.286886 10 H 2.111795 1.080852 2.586542 5.743626 5.241541 11 H 2.196265 1.080496 3.325729 5.098983 4.156587 12 H 2.162031 1.079536 2.622194 5.098384 4.064673 13 H 1.910553 2.565853 0.933628 4.947334 5.306351 14 C 4.136896 5.021159 4.688813 1.284955 1.431693 15 O 2.657252 4.157973 2.827675 2.251332 3.959552 16 N 5.467402 6.309563 5.973912 2.265531 2.352868 17 O 4.840026 5.005381 5.578249 3.616539 1.361095 18 H 5.945503 6.948055 6.357151 2.381587 3.230043 19 C 6.354397 6.947118 6.931421 3.573736 2.769833 20 C 6.044699 6.339310 6.717703 4.063996 2.359364 21 C 7.157740 7.244731 7.852027 5.434286 3.576940 22 C 7.735041 8.338736 8.276504 4.750126 4.161350 23 C 8.395187 8.578098 9.048585 6.256712 4.726797 24 C 8.629181 9.039844 9.218626 5.961836 4.940437 25 O 8.555468 9.317969 9.019124 5.225734 5.178446 26 H 9.658174 10.104902 10.222670 6.838391 5.984415 27 C 8.499769 9.458039 8.872540 4.912810 5.507689 28 C 9.990833 10.973501 10.326664 6.365928 7.019900 29 H 8.090344 9.116393 8.308872 4.505604 5.302038 30 H 8.137714 9.137207 8.609019 4.534174 5.335396 31 N 10.399962 11.521580 10.642394 6.717782 7.795491 32 H 10.492314 11.411113 10.944556 6.916320 7.409531 33 H 10.460599 11.398053 10.719613 6.901554 7.386103 34 H 10.820251 11.974428 10.945918 7.166234 8.306001 35 H 2.678974 2.434577 3.557197 3.795989 2.082314 36 H 7.176151 7.036015 7.908377 5.998784 3.863360 37 H 9.288264 9.356229 9.955316 7.313697 5.672742 38 C 10.561742 11.736531 10.874724 6.911562 8.198249 39 N 10.225496 11.341045 10.689762 6.655139 7.833006 40 N 11.305477 12.566773 11.513326 7.707400 9.223366 41 H 10.602194 11.752292 11.088721 7.130128 8.445261 42 H 11.711961 12.992603 11.817686 8.117460 9.646549 43 H 11.620482 12.908957 11.860058 8.104490 9.725776 6 7 8 9 10 6 C 0.000000 7 N 1.363031 0.000000 8 C 2.412669 1.412323 0.000000 9 H 3.175375 2.056469 2.596609 0.000000 10 H 3.914797 3.403176 4.540870 2.431412 0.000000 11 H 2.919314 2.862077 4.135207 2.497041 1.731195 12 H 2.804590 2.803743 4.162210 3.040808 1.743622 13 H 4.148204 3.092820 3.654743 2.274726 2.381865 14 C 2.345108 2.678943 2.316594 4.537339 6.013545 15 O 3.475608 2.248307 1.181743 2.463595 4.676770 16 N 3.537983 4.008795 3.535700 5.844853 7.321087 17 O 2.356825 3.607497 4.141914 5.474299 6.084169 18 H 4.296450 4.522358 3.752768 6.221464 7.911998 19 C 4.095677 4.912192 4.730880 6.822358 8.008626 20 C 3.590623 4.705836 4.933357 6.619440 7.419076 21 C 4.674603 5.902289 6.260499 7.771551 8.314831 22 C 5.487964 6.285796 6.000015 8.177446 9.401688 23 C 5.922159 7.074065 7.253119 8.971637 9.653436 24 C 6.240915 7.220037 7.129554 9.133516 10.118517 25 O 6.480310 7.095189 6.569896 8.919252 10.356645 26 H 7.294245 8.234839 8.062190 10.140773 11.182704 27 C 6.715145 7.068740 6.284816 8.761254 10.444483 28 C 8.234278 8.569596 7.730634 10.224596 11.953967 29 H 6.438005 6.688533 5.851487 8.409106 10.071880 30 H 6.478160 6.736990 5.877414 8.277370 10.101241 31 N 8.911447 9.042326 8.027124 10.545730 12.443490 32 H 8.652389 9.062476 8.277410 10.682774 12.410039 33 H 8.624433 9.030630 8.263903 10.788187 12.390551 34 H 9.396058 9.485237 8.448522 11.008895 12.877244 35 H 1.068330 2.090369 3.368310 3.457750 3.502325 36 H 4.737899 6.059418 6.640532 7.837882 8.076108 37 H 6.805233 8.013526 8.272850 9.887574 10.420384 38 C 9.242037 9.259619 8.155533 10.568707 12.620413 39 N 8.869472 8.929164 7.877480 10.162008 12.233195 40 N 10.191128 10.072600 8.872256 11.266250 13.396841 41 H 9.406201 9.371802 8.268128 10.441000 12.602304 42 H 10.614003 10.484047 9.278699 11.728105 13.815381 43 H 10.635813 10.442364 9.200596 11.491679 13.703796 11 12 13 14 15 11 H 0.000000 12 H 1.766090 0.000000 13 H 3.552492 2.926633 0.000000 14 C 5.106302 5.060863 5.593447 0.000000 15 O 4.589331 4.696161 3.416782 3.402026 0.000000 16 N 6.337591 6.286752 6.886580 1.330716 4.514607 17 O 4.840531 4.717676 6.438860 2.432485 5.319444 18 H 7.026796 6.998818 7.248912 1.955443 4.544464 19 C 6.866067 6.788153 7.852087 2.414577 5.791863 20 C 6.171616 6.063622 7.612402 2.779341 6.089492 21 C 6.993835 6.867797 8.723594 4.149419 7.426644 22 C 8.237193 8.160240 9.201806 3.709480 6.998574 23 C 8.334816 8.217606 9.942912 5.002064 8.386811 24 C 8.862535 8.765807 10.138786 4.813139 8.189902 25 O 9.263595 9.202804 9.939957 4.422181 7.436648 26 H 9.927920 9.834781 11.147564 5.752312 9.083998 27 C 9.481394 9.446198 9.766884 4.437169 6.976184 28 C 10.994642 10.960293 11.212372 5.952745 8.346410 29 H 9.260474 9.063057 9.198313 4.154505 6.501760 30 H 9.099489 9.243492 9.475606 4.188632 6.496096 31 N 11.607736 11.585151 11.485097 6.570491 8.458795 32 H 11.335239 11.428754 11.831141 6.426137 8.921544 33 H 11.465066 11.288656 11.620011 6.405566 8.931536 34 H 12.137123 11.994109 11.779807 7.069379 8.841817 35 H 2.375912 2.166985 4.260590 3.335410 4.330164 36 H 6.726200 6.581520 8.732258 4.734178 7.817895 37 H 9.070282 8.943889 10.834931 6.049429 9.418155 38 C 11.771349 11.921486 11.675455 6.915569 8.461232 39 N 11.268978 11.590945 11.484152 6.611776 8.211968 40 N 12.667694 12.784005 12.270024 7.877319 9.030985 41 H 11.658201 12.081409 11.840987 7.207538 8.490539 42 H 13.160347 13.157435 12.574029 8.295219 9.429028 43 H 12.983571 13.200375 12.579169 8.365615 9.266132 16 17 18 19 20 16 N 0.000000 17 O 2.734484 0.000000 18 H 0.994786 3.727814 0.000000 19 C 1.397313 2.411008 2.099324 0.000000 20 C 2.377013 1.366992 3.297595 1.397989 0.000000 21 C 3.664440 2.317831 4.510325 2.433873 1.371602 22 C 2.484804 3.656226 2.752001 1.393709 2.388929 23 C 4.189145 3.589375 4.835870 2.796337 2.369613 24 C 3.722466 4.084293 4.121045 2.400544 2.718775 25 O 3.093214 4.883922 2.904445 2.489147 3.689660 26 H 4.573734 5.159338 4.808050 3.348218 3.793263 27 C 3.177649 5.550934 2.556333 3.191166 4.563055 28 C 4.696555 6.994858 4.048051 4.595595 5.915213 29 H 3.007864 5.489815 2.300535 3.279298 4.640347 30 H 3.041650 5.518568 2.327670 3.303074 4.663124 31 N 5.444811 7.978727 4.615977 5.651354 7.028984 32 H 5.150010 7.277126 4.589992 4.890589 6.133266 33 H 5.129642 7.253362 4.576782 4.870112 6.111511 34 H 5.979043 8.513464 5.142853 6.213321 7.580728 35 H 4.426609 2.608143 5.257971 4.754170 3.966816 36 H 4.492038 2.503176 5.404312 3.393902 2.115243 37 H 5.266368 4.448807 5.905238 3.873973 3.347358 38 C 5.897359 8.495283 5.012461 6.257618 7.635801 39 N 5.623655 8.103307 4.811682 5.949822 7.268063 40 N 6.955868 9.627982 6.014537 7.442948 8.834605 41 H 6.327488 8.795415 5.505256 6.748798 8.038315 42 H 7.367546 10.047685 6.422749 7.843746 9.241092 43 H 7.523092 10.194016 6.574924 8.082097 9.459063 21 22 23 24 25 21 C 0.000000 22 C 2.793484 0.000000 23 C 1.383606 2.417209 0.000000 24 C 2.381259 1.391793 1.371425 0.000000 25 O 4.117476 1.342356 3.539173 2.240232 0.000000 26 H 3.372563 2.095790 2.147493 1.075464 2.336377 27 C 5.267069 2.508794 4.875304 3.626497 1.407220 28 C 6.431822 3.646808 5.785682 4.430353 2.314599 29 H 5.473470 2.886027 5.237171 4.087104 2.062476 30 H 5.489921 2.898712 5.246595 4.093594 2.069704 31 N 7.694311 4.904527 7.155256 5.818992 3.626081 32 H 6.514889 3.822850 5.752318 4.402057 2.540411 33 H 6.494025 3.803928 5.733436 4.383746 2.521023 34 H 8.243332 5.478486 7.696103 6.365548 4.216536 35 H 4.814062 6.116153 6.154462 6.684558 7.217542 36 H 1.076141 3.869057 2.159300 3.371514 5.193303 37 H 2.132682 3.393587 1.077637 2.134327 4.373892 38 C 8.380504 5.641496 7.921549 6.618581 4.438113 39 N 7.999152 5.388731 7.581858 6.343484 4.310013 40 N 9.635077 6.891879 9.205715 7.898491 5.687896 41 H 8.807818 6.278274 8.442953 7.242540 5.260688 42 H 10.027087 7.262402 9.568991 8.246016 6.030388 43 H 10.296587 7.599903 9.911796 8.627959 6.440233 26 27 28 29 30 26 H 0.000000 27 C 3.715610 0.000000 28 C 4.145300 1.519495 0.000000 29 H 4.294791 1.083180 2.136357 0.000000 30 H 4.293501 1.076214 2.122559 1.780014 0.000000 31 N 5.584570 2.466970 1.442531 2.705230 2.722954 32 H 3.979285 2.133506 1.076825 3.023115 2.441404 33 H 3.964593 2.128029 1.078848 2.451497 3.007635 34 H 6.103068 3.102871 2.096967 3.053300 3.527889 35 H 7.757756 7.589383 9.101643 7.346331 7.391647 36 H 4.289035 6.333505 7.507770 6.507527 6.524844 37 H 2.497145 5.759146 6.511044 6.165961 6.172084 38 C 6.438976 3.218327 2.460867 3.576791 3.002298 39 N 6.221409 3.243695 2.794923 3.859936 2.683740 40 N 7.709711 4.409041 3.615947 4.554808 4.229130 41 H 7.142227 4.195276 3.787323 4.761007 3.530139 42 H 8.020557 4.761654 3.875873 4.747650 4.772515 43 H 8.465929 5.161037 4.458135 5.351214 4.820093 31 32 33 34 35 31 N 0.000000 32 H 2.075156 0.000000 33 H 2.046090 1.745770 0.000000 34 H 0.991082 2.852990 2.248206 0.000000 35 H 9.856632 9.479564 9.445863 10.346011 0.000000 36 H 8.767503 7.576486 7.555117 9.310921 4.634022 37 H 7.923113 6.385961 6.368520 8.445877 6.924978 38 C 1.355402 2.672790 3.293097 2.028270 10.220865 39 N 2.280066 2.643106 3.811154 3.160890 9.821593 40 N 2.246720 3.914186 4.259360 2.374969 11.204588 41 H 3.124735 3.588500 4.784573 3.898193 10.370321 42 H 2.439588 4.322340 4.297260 2.145027 11.628808 43 H 3.161143 4.634249 5.177414 3.360637 11.660418 36 37 38 39 40 36 H 0.000000 37 H 2.490573 0.000000 38 C 9.439781 8.717657 0.000000 39 N 9.029341 8.375625 1.269971 0.000000 40 N 10.693017 10.010323 1.351036 2.348379 0.000000 41 H 9.814448 9.238851 1.872380 1.001320 2.442255 42 H 11.090761 10.358239 2.062325 3.231404 0.987808 43 H 11.340926 10.727621 2.029955 2.613915 0.986024 41 42 43 41 H 0.000000 42 H 3.422765 0.000000 43 H 2.304421 1.684605 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.155683 -1.490134 0.167777 2 6 0 -6.223988 -0.444390 0.448981 3 8 0 -5.402156 -2.066377 -1.060342 4 7 0 -1.479406 -1.456136 -0.060287 5 6 0 -2.248999 0.799989 0.125450 6 6 0 -3.500145 0.360653 0.180338 7 7 0 -3.793810 -0.967542 0.093664 8 6 0 -2.764118 -1.932030 0.029209 9 1 0 -5.168708 -2.224706 0.964444 10 1 0 -7.177644 -0.953051 0.455687 11 1 0 -6.127385 0.037245 1.411357 12 1 0 -6.257320 0.302382 -0.329876 13 1 0 -6.207701 -2.537657 -1.034789 14 6 0 -1.230747 -0.196184 -0.017897 15 8 0 -3.029151 -3.081822 0.094416 16 7 0 0.024790 0.237577 -0.097176 17 8 0 -1.935566 2.123238 0.183340 18 1 0 0.694761 -0.492304 -0.186693 19 6 0 0.402989 1.581599 -0.041933 20 6 0 -0.628179 2.514352 0.103105 21 6 0 -0.408096 3.866512 0.170319 22 6 0 1.707403 2.065808 -0.122390 23 6 0 0.892413 4.331673 0.088679 24 6 0 1.923475 3.439156 -0.056693 25 8 0 2.876802 1.422888 -0.267574 26 1 0 2.949680 3.753729 -0.124295 27 6 0 3.185525 0.053632 -0.368045 28 6 0 4.697693 0.015061 -0.512012 29 1 0 2.732766 -0.385613 -1.248586 30 1 0 2.912830 -0.491124 0.519150 31 7 0 5.207689 -1.322830 -0.687651 32 1 0 5.149826 0.472343 0.351713 33 1 0 4.978586 0.588243 -1.381768 34 1 0 5.520217 -1.583663 -1.591274 35 1 0 -4.311656 1.050662 0.261979 36 1 0 -1.249137 4.528407 0.282675 37 1 0 1.082816 5.391157 0.139099 38 6 0 5.381428 -2.190363 0.339148 39 7 0 4.973625 -1.898855 1.506001 40 7 0 5.997309 -3.327676 -0.051378 41 1 0 5.196830 -2.633279 2.148998 42 1 0 6.331574 -3.469629 -0.970008 43 1 0 6.173006 -4.040325 0.607033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3071068 0.1071361 0.0816278 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2154.4465368761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.05D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999510 -0.000240 -0.004097 -0.031034 Ang= -3.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.60633056 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0011 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 -0.007570906 0.002730177 0.006670648 2 6 -0.001213477 0.000743897 0.002366740 3 8 -0.007707926 0.001262930 -0.013549285 4 7 0.002498034 0.002036144 -0.003148709 5 6 0.003504275 0.002213560 -0.001243538 6 6 -0.004274777 -0.007747014 -0.002762882 7 7 0.005782691 0.002711745 0.005883197 8 6 -0.026477884 -0.004725792 0.006588149 9 1 0.001034106 0.001031789 -0.004133215 10 1 0.002654364 -0.002167523 -0.000043737 11 1 -0.002653768 0.003171963 0.001826711 12 1 -0.001034456 -0.002066393 -0.001682698 13 1 0.015478850 -0.005802757 0.002456691 14 6 0.006940308 -0.011883799 0.006004478 15 8 0.022942265 0.006218794 -0.001217293 16 7 0.002608936 0.024212554 -0.011133309 17 8 -0.001921403 0.000935099 0.000346103 18 1 -0.003411058 0.001666637 -0.000077873 19 6 -0.005447750 -0.002303659 0.000931127 20 6 0.000237982 -0.005747808 0.002410746 21 6 -0.000364904 -0.002793257 0.001172046 22 6 -0.003486256 -0.004703106 0.002238917 23 6 -0.003698033 -0.001165212 0.000429469 24 6 -0.006928037 -0.001701060 0.001187843 25 8 0.005085666 0.008099574 -0.004085983 26 1 -0.000242041 -0.002823531 0.001304967 27 6 -0.000160692 -0.001598202 -0.000385074 28 6 0.002125032 0.002657507 -0.002513835 29 1 0.002311769 -0.002712343 0.000465039 30 1 0.003013441 -0.002860351 0.003866397 31 7 -0.007823118 -0.011398174 -0.004550911 32 1 -0.000973649 0.000735166 0.002816882 33 1 -0.002493609 -0.001172610 -0.001799101 34 1 -0.000283384 -0.000419149 -0.000436629 35 1 -0.000090291 -0.000208735 0.000966132 36 1 0.000986943 0.002068849 -0.000889578 37 1 0.001857496 0.001959811 -0.000858399 38 6 -0.005848991 -0.007269481 0.006567710 39 7 0.001196520 0.002635045 -0.002367642 40 7 0.010435963 0.011350525 -0.001368373 41 1 -0.000044783 -0.000174998 0.003187209 42 1 -0.000769111 0.000341454 -0.003990349 43 1 0.004225663 0.004661732 0.002551211 ------------------------------------------------------------------- Cartesian Forces: Max 0.026477884 RMS 0.005756300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031735258 RMS 0.005172327 Search for a local minimum. Step number 4 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.39D-02 DEPred=-3.07D-02 R= 4.53D-01 Trust test= 4.53D-01 RLast= 4.18D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00254 0.00826 0.00861 0.00884 Eigenvalues --- 0.00926 0.00937 0.01018 0.01088 0.01179 Eigenvalues --- 0.01244 0.01248 0.01272 0.01458 0.01549 Eigenvalues --- 0.01561 0.01585 0.01698 0.01741 0.01828 Eigenvalues --- 0.01905 0.01975 0.02070 0.02114 0.02143 Eigenvalues --- 0.02210 0.02282 0.02356 0.02536 0.02576 Eigenvalues --- 0.02706 0.03327 0.04162 0.04782 0.05023 Eigenvalues --- 0.05353 0.05446 0.05806 0.05825 0.06046 Eigenvalues --- 0.08199 0.09430 0.10718 0.12856 0.13312 Eigenvalues --- 0.15555 0.15951 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16396 0.17941 0.19415 Eigenvalues --- 0.21061 0.22010 0.22029 0.22119 0.22850 Eigenvalues --- 0.23465 0.23566 0.23689 0.24901 0.24911 Eigenvalues --- 0.24939 0.24975 0.24994 0.24998 0.24998 Eigenvalues --- 0.25000 0.25964 0.27758 0.28658 0.30210 Eigenvalues --- 0.33504 0.33544 0.33564 0.33595 0.33759 Eigenvalues --- 0.33784 0.33969 0.34196 0.34820 0.35082 Eigenvalues --- 0.35976 0.36391 0.36557 0.36818 0.37153 Eigenvalues --- 0.38686 0.38872 0.38931 0.38985 0.39060 Eigenvalues --- 0.39425 0.40089 0.40772 0.42516 0.42897 Eigenvalues --- 0.43823 0.43943 0.45516 0.46143 0.46699 Eigenvalues --- 0.46967 0.47828 0.49026 0.50192 0.56262 Eigenvalues --- 0.56594 0.57417 0.58340 0.59226 0.68959 Eigenvalues --- 0.75947 0.82127 1.09948 RFO step: Lambda=-1.59991248D-02 EMin= 2.30183770D-03 Quartic linear search produced a step of -0.32229. Iteration 1 RMS(Cart)= 0.21127951 RMS(Int)= 0.00838788 Iteration 2 RMS(Cart)= 0.02664832 RMS(Int)= 0.00015600 Iteration 3 RMS(Cart)= 0.00024900 RMS(Int)= 0.00010335 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87458 0.00206 -0.00013 0.00742 0.00729 2.88187 R2 2.60555 0.01415 0.00109 0.04471 0.04580 2.65135 R3 2.76010 -0.00163 -0.00143 -0.00533 -0.00676 2.75334 R4 2.04793 -0.00141 -0.00038 -0.00304 -0.00342 2.04451 R5 2.04252 0.00334 -0.00055 0.00962 0.00906 2.05158 R6 2.04184 0.00328 0.00002 0.01039 0.01040 2.05225 R7 2.04003 0.00273 0.00041 0.00918 0.00958 2.04961 R8 1.76430 0.01642 -0.00138 0.04104 0.03965 1.80395 R9 2.59448 -0.00042 0.00007 0.00366 0.00369 2.59818 R10 2.42821 0.00059 -0.00407 -0.00009 -0.00412 2.42409 R11 2.50800 0.00215 -0.00270 0.00289 0.00023 2.50822 R12 2.70551 0.00394 0.00107 0.00258 0.00371 2.70922 R13 2.57210 0.00442 0.00020 0.00073 0.00089 2.57298 R14 2.57576 0.00389 0.00318 0.01669 0.01983 2.59558 R15 2.01885 0.00056 -0.00049 0.00071 0.00023 2.01908 R16 2.66890 0.00083 -0.00566 -0.00403 -0.00977 2.65913 R17 2.23317 0.02378 -0.00288 0.03837 0.03549 2.26866 R18 2.51469 0.01509 -0.00084 0.04180 0.04100 2.55569 R19 1.87987 0.00026 0.00332 -0.01446 -0.01115 1.86873 R20 2.64054 0.00735 -0.00245 0.04323 0.04083 2.68137 R21 2.58324 -0.00072 -0.00369 -0.00890 -0.01263 2.57061 R22 2.64182 0.00068 0.00297 0.03293 0.03591 2.67773 R23 2.63373 -0.00774 -0.01824 0.01514 -0.00312 2.63061 R24 2.59195 0.00241 -0.00385 -0.00717 -0.01100 2.58095 R25 2.61464 0.00547 0.01056 0.00867 0.01925 2.63389 R26 2.03361 -0.00240 -0.00007 -0.00671 -0.00677 2.02684 R27 2.63011 0.00714 0.00235 0.03055 0.03289 2.66299 R28 2.53669 0.00381 -0.00712 0.05339 0.04628 2.58296 R29 2.59162 0.00214 -0.00327 -0.00872 -0.01200 2.57962 R30 2.03644 -0.00239 -0.00032 -0.00722 -0.00754 2.02890 R31 2.03233 -0.00208 -0.00021 -0.00549 -0.00570 2.02663 R32 2.65926 0.00021 -0.00035 0.00118 0.00083 2.66009 R33 2.87143 0.00242 0.00039 0.00693 0.00732 2.87875 R34 2.04691 0.00211 0.00125 0.00459 0.00583 2.05275 R35 2.03375 0.00402 0.00084 0.00628 0.00712 2.04087 R36 2.72599 0.00068 0.00041 0.00284 0.00325 2.72924 R37 2.03490 0.00285 0.00033 0.00940 0.00974 2.04464 R38 2.03873 0.00314 0.00001 0.00975 0.00976 2.04849 R39 1.87287 0.00036 0.00034 0.00070 0.00105 1.87392 R40 2.56134 0.01452 -0.00499 0.04363 0.03864 2.59998 R41 2.39990 0.00050 -0.00563 -0.00082 -0.00645 2.39344 R42 2.55309 0.01991 -0.00357 0.06334 0.05977 2.61286 R43 1.89222 0.00131 -0.00147 0.00164 0.00017 1.89239 R44 1.86669 0.00402 0.00035 0.00986 0.01021 1.87690 R45 1.86332 0.00673 -0.00153 0.01739 0.01586 1.87917 A1 1.90332 0.00202 -0.00156 0.00950 0.00804 1.91136 A2 2.00230 -0.00375 -0.00053 -0.01878 -0.01938 1.98292 A3 1.89826 0.00185 0.00053 0.01115 0.01168 1.90994 A4 1.84525 0.00268 0.00443 0.02310 0.02762 1.87287 A5 1.94911 -0.00212 -0.00570 -0.02279 -0.02845 1.92066 A6 1.86610 -0.00087 0.00261 -0.00374 -0.00101 1.86509 A7 1.87263 0.00071 0.00271 0.01112 0.01390 1.88653 A8 1.99139 -0.00379 -0.00431 -0.02713 -0.03160 1.95979 A9 1.94321 0.00095 -0.00286 -0.00180 -0.00493 1.93828 A10 1.85786 0.00190 0.00347 0.01994 0.02359 1.88145 A11 1.87840 -0.00066 0.00345 0.00567 0.00909 1.88750 A12 1.91454 0.00106 -0.00167 -0.00447 -0.00659 1.90795 A13 1.91859 0.00158 -0.00826 -0.00664 -0.01490 1.90369 A14 2.11625 -0.00197 -0.00211 -0.00732 -0.00961 2.10664 A15 2.03118 0.00142 0.00214 0.01575 0.01786 2.04904 A16 2.13786 -0.00310 -0.00435 -0.01426 -0.01861 2.11925 A17 2.11406 0.00169 0.00224 -0.00133 0.00084 2.11490 A18 2.12122 -0.00280 -0.00157 -0.01310 -0.01497 2.10625 A19 2.10070 0.00142 -0.00086 0.00584 0.00488 2.10557 A20 2.06073 0.00140 0.00255 0.00819 0.01063 2.07136 A21 2.14876 -0.00002 -0.00507 -0.00859 -0.01362 2.13513 A22 2.02392 0.00013 0.00708 0.01335 0.02046 2.04438 A23 2.10747 -0.00009 -0.00184 -0.00313 -0.00530 2.10217 A24 2.03587 0.00298 0.00456 0.01535 0.01965 2.05552 A25 2.15401 -0.00223 -0.00737 -0.01775 -0.02503 2.12898 A26 2.09257 -0.00069 0.00279 0.00286 0.00574 2.09831 A27 2.15069 0.00042 -0.00046 -0.00411 -0.00461 2.14607 A28 2.09467 -0.00057 -0.00020 -0.00615 -0.00637 2.08830 A29 2.03779 0.00015 0.00066 0.01030 0.01101 2.04880 A30 1.98410 0.00810 0.01071 0.01717 0.02783 2.01193 A31 2.17310 -0.00916 -0.00659 -0.01902 -0.02551 2.14759 A32 2.12586 0.00105 -0.00411 0.00187 -0.00228 2.12358 A33 2.08967 0.00165 0.00073 0.01277 0.01337 2.10304 A34 2.03334 0.00780 0.00933 -0.00730 0.00207 2.03541 A35 2.19594 -0.01191 -0.01362 0.01033 -0.00334 2.19260 A36 2.05390 0.00410 0.00429 -0.00300 0.00123 2.05514 A37 2.11839 -0.00213 -0.00638 0.00454 -0.00188 2.11652 A38 2.01822 0.00535 0.01317 -0.00110 0.01207 2.03029 A39 2.14657 -0.00322 -0.00679 -0.00344 -0.01019 2.13638 A40 2.07072 0.00050 0.00149 0.00651 0.00804 2.07876 A41 2.07837 -0.00078 0.00154 -0.00126 0.00026 2.07863 A42 2.13409 0.00028 -0.00302 -0.00525 -0.00830 2.12579 A43 2.07761 0.00228 0.00832 -0.00471 0.00357 2.08118 A44 2.28522 -0.02952 -0.03129 0.00145 -0.02984 2.25539 A45 1.92033 0.02724 0.02297 0.00331 0.02629 1.94662 A46 2.08763 0.00089 0.00132 0.00518 0.00651 2.09414 A47 2.08730 0.00110 -0.00060 0.00423 0.00362 2.09092 A48 2.10826 -0.00199 -0.00072 -0.00941 -0.01014 2.09812 A49 2.12993 -0.00455 -0.00862 -0.00053 -0.00916 2.12077 A50 2.01949 0.00464 0.00592 0.01515 0.02107 2.04057 A51 2.13375 -0.00008 0.00270 -0.01461 -0.01191 2.12184 A52 2.29811 -0.03174 -0.05889 -0.00863 -0.06751 2.23060 A53 1.82326 0.00628 0.00706 0.03187 0.03882 1.86208 A54 1.94004 -0.00288 -0.00300 -0.00874 -0.01208 1.92796 A55 1.95851 -0.00388 -0.00339 -0.01520 -0.01885 1.93966 A56 1.90568 0.00082 0.00308 0.00253 0.00559 1.91127 A57 1.89380 0.00186 0.00425 0.00139 0.00572 1.89952 A58 1.93796 -0.00150 -0.00697 -0.00876 -0.01588 1.92208 A59 1.96808 -0.00241 -0.00295 -0.01817 -0.02122 1.94686 A60 1.90824 -0.00016 -0.00065 -0.00528 -0.00610 1.90214 A61 1.89864 0.00055 0.00117 0.00647 0.00770 1.90634 A62 1.92098 0.00088 -0.00165 -0.00103 -0.00291 1.91807 A63 1.87815 0.00140 0.00012 0.00721 0.00737 1.88553 A64 1.88779 -0.00017 0.00428 0.01239 0.01666 1.90445 A65 2.05623 0.00090 0.00291 0.00846 0.01136 2.06759 A66 2.14922 -0.00279 -0.00141 -0.01630 -0.01771 2.13152 A67 2.07355 0.00190 -0.00154 0.00759 0.00605 2.07959 A68 2.10362 -0.00576 0.00407 -0.02371 -0.01970 2.08392 A69 1.95871 0.01250 -0.00453 0.05069 0.04610 2.00481 A70 2.22081 -0.00675 0.00047 -0.02682 -0.02641 2.19440 A71 1.92844 0.00551 0.00499 0.03313 0.03812 1.96656 A72 2.14605 -0.00108 -0.00170 -0.00635 -0.00808 2.13796 A73 2.09051 0.00137 -0.00307 0.00086 -0.00224 2.08827 A74 2.04521 -0.00030 0.00472 0.00489 0.00958 2.05479 D1 1.05400 -0.00068 -0.00263 0.00809 0.00554 1.05954 D2 3.10743 -0.00006 0.00094 0.02440 0.02519 3.13262 D3 -0.99713 -0.00083 -0.00683 -0.00446 -0.01116 -1.00829 D4 3.11939 0.00176 0.00156 0.03222 0.03384 -3.12996 D5 -1.11037 0.00237 0.00513 0.04853 0.05349 -1.05688 D6 1.06826 0.00160 -0.00264 0.01968 0.01714 1.08540 D7 -1.07540 -0.00047 0.00495 0.02323 0.02822 -1.04718 D8 0.97803 0.00015 0.00851 0.03954 0.04788 1.02590 D9 -3.12653 -0.00062 0.00074 0.01069 0.01152 -3.11501 D10 -1.13485 -0.00301 0.01435 0.03370 0.04822 -1.08663 D11 2.98687 -0.00127 0.01320 0.03688 0.04987 3.03674 D12 0.96352 -0.00071 0.01048 0.03950 0.05004 1.01356 D13 -0.07200 -0.00364 0.03547 0.13830 0.17382 0.10182 D14 2.98630 -0.00324 0.03789 0.16048 0.19847 -3.09842 D15 2.02584 -0.00148 0.03630 0.15512 0.19134 2.21718 D16 -1.19904 -0.00108 0.03872 0.17730 0.21599 -0.98305 D17 -2.17821 -0.00301 0.03326 0.13862 0.17184 -2.00636 D18 0.88010 -0.00261 0.03568 0.16081 0.19649 1.07659 D19 0.06000 0.00102 -0.00821 -0.02404 -0.03238 0.02762 D20 -3.04005 -0.00060 -0.00754 -0.03693 -0.04427 -3.08432 D21 0.00182 -0.00051 0.00151 -0.00126 0.00008 0.00190 D22 3.13314 -0.00037 0.00173 0.00308 0.00457 3.13771 D23 -0.00879 0.00042 0.00137 0.01401 0.01538 0.00659 D24 -3.11458 -0.00007 -0.00386 -0.01729 -0.02099 -3.13557 D25 3.11825 0.00043 0.00431 0.02578 0.02996 -3.13497 D26 0.01246 -0.00006 -0.00092 -0.00552 -0.00641 0.00606 D27 -0.02979 -0.00018 0.00229 0.00763 0.00987 -0.01992 D28 3.12176 -0.00031 0.00208 0.00352 0.00557 3.12733 D29 3.12614 -0.00014 -0.00059 -0.00384 -0.00450 3.12164 D30 -0.00549 -0.00027 -0.00079 -0.00796 -0.00880 -0.01429 D31 -3.12576 0.00024 -0.00310 -0.00838 -0.01124 -3.13700 D32 0.00060 0.00024 -0.00003 0.00407 0.00402 0.00462 D33 3.12699 0.00037 -0.00568 -0.01737 -0.02299 3.10400 D34 0.07253 -0.00005 -0.00857 -0.04131 -0.04959 0.02294 D35 -0.04962 0.00086 -0.00061 0.01321 0.01258 -0.03704 D36 -3.10407 0.00043 -0.00350 -0.01074 -0.01402 -3.11809 D37 3.12575 -0.00125 0.00953 0.02346 0.03308 -3.12436 D38 -0.05584 0.00026 0.00862 0.03533 0.04396 -0.01188 D39 -0.09701 -0.00086 0.01172 0.04477 0.05677 -0.04024 D40 3.00459 0.00065 0.01081 0.05665 0.06765 3.07224 D41 -0.00039 -0.00031 0.00154 0.00289 0.00445 0.00406 D42 -3.12509 -0.00006 0.00051 0.00104 0.00159 -3.12349 D43 3.13158 -0.00018 0.00173 0.00687 0.00861 3.14019 D44 0.00688 0.00007 0.00070 0.00503 0.00576 0.01264 D45 -0.00328 0.00010 0.00011 0.00151 0.00160 -0.00169 D46 -3.14135 -0.00002 -0.00212 -0.00940 -0.01154 3.13029 D47 -3.12667 0.00031 -0.00110 -0.00059 -0.00169 -3.12836 D48 0.01845 0.00019 -0.00334 -0.01150 -0.01483 0.00362 D49 0.00324 -0.00005 0.00088 0.00292 0.00385 0.00709 D50 -3.14157 -0.00003 0.00187 0.00660 0.00851 -3.13306 D51 -0.00208 -0.00011 -0.00093 -0.00563 -0.00655 -0.00863 D52 -3.14021 -0.00014 -0.00200 -0.00959 -0.01154 3.13143 D53 3.13628 -0.00003 0.00115 0.00439 0.00551 -3.14140 D54 -0.00185 -0.00006 0.00008 0.00044 0.00052 -0.00133 D55 3.13719 0.00026 0.00317 0.01528 0.01846 -3.12754 D56 0.00270 0.00008 0.00137 0.00765 0.00909 0.01178 D57 -0.00084 0.00013 0.00092 0.00426 0.00518 0.00434 D58 -3.13533 -0.00005 -0.00088 -0.00337 -0.00419 -3.13952 D59 -3.13618 -0.00005 -0.00172 -0.00680 -0.00851 3.13850 D60 0.00361 0.00000 -0.00087 -0.00289 -0.00373 -0.00011 D61 0.00213 -0.00003 -0.00071 -0.00304 -0.00377 -0.00164 D62 -3.14126 0.00002 0.00013 0.00088 0.00101 -3.14025 D63 0.00033 0.00005 0.00031 0.00088 0.00119 0.00152 D64 3.14084 0.00004 0.00047 0.00256 0.00306 -3.13928 D65 -3.13941 -0.00000 -0.00056 -0.00317 -0.00373 3.14005 D66 0.00110 -0.00001 -0.00040 -0.00149 -0.00186 -0.00076 D67 0.00329 -0.00013 -0.00133 -0.00654 -0.00788 -0.00459 D68 -3.14134 -0.00007 -0.00058 -0.00345 -0.00401 3.13784 D69 3.13917 -0.00018 0.00007 -0.00041 -0.00028 3.13889 D70 -0.00545 -0.00012 0.00083 0.00268 0.00359 -0.00186 D71 -0.01818 0.00014 0.01360 0.06723 0.08083 0.06265 D72 3.13002 0.00003 0.01193 0.06016 0.07209 -3.08107 D73 -0.00304 0.00004 0.00070 0.00391 0.00463 0.00159 D74 -3.14140 -0.00003 -0.00010 0.00056 0.00052 -3.14088 D75 3.13964 0.00004 0.00054 0.00219 0.00274 -3.14080 D76 0.00128 -0.00003 -0.00026 -0.00115 -0.00137 -0.00009 D77 -3.13977 -0.00004 0.00881 0.04209 0.05097 -3.08880 D78 1.09036 -0.00318 0.00261 0.02520 0.02803 1.11839 D79 -1.09160 0.00396 0.01636 0.05503 0.07110 -1.02050 D80 -3.09829 -0.00056 -0.00205 -0.01161 -0.01361 -3.11191 D81 1.04187 0.00008 0.00251 0.00604 0.00848 1.05035 D82 -1.01625 0.00005 -0.00296 -0.00959 -0.01257 -1.02882 D83 -1.02179 -0.00013 -0.00009 -0.00333 -0.00328 -1.02507 D84 3.11837 0.00051 0.00447 0.01431 0.01882 3.13719 D85 1.06025 0.00049 -0.00100 -0.00132 -0.00224 1.05801 D86 1.09269 -0.00033 -0.00413 -0.01164 -0.01578 1.07691 D87 -1.05033 0.00031 0.00043 0.00601 0.00631 -1.04402 D88 -3.10844 0.00029 -0.00504 -0.00962 -0.01474 -3.12319 D89 1.85203 0.00032 0.00541 0.02908 0.03445 1.88647 D90 -1.38913 0.00050 0.00491 0.02657 0.03144 -1.35770 D91 -2.29528 -0.00093 0.00138 0.00882 0.01023 -2.28505 D92 0.74675 -0.00074 0.00088 0.00632 0.00721 0.75396 D93 -0.24186 0.00016 0.00566 0.02727 0.03295 -0.20891 D94 2.80017 0.00035 0.00516 0.02477 0.02994 2.83010 D95 0.12078 -0.00034 0.00865 0.04354 0.05206 0.17284 D96 -3.03019 -0.00035 0.01159 0.05991 0.07161 -2.95858 D97 -3.12132 -0.00021 0.00839 0.04104 0.04931 -3.07201 D98 0.01090 -0.00023 0.01132 0.05741 0.06885 0.07975 D99 -3.11912 -0.00000 -0.00148 -0.00202 -0.00381 -3.12292 D100 0.03338 -0.00010 -0.00489 -0.02150 -0.02608 0.00730 D101 0.06759 0.00044 -0.00727 -0.03374 -0.04106 0.02654 D102 -3.13288 0.00020 -0.00821 -0.04616 -0.05442 3.09588 D103 -3.08414 0.00044 -0.00409 -0.01596 -0.02000 -3.10414 D104 -0.00144 0.00020 -0.00503 -0.02838 -0.03336 -0.03480 Item Value Threshold Converged? Maximum Force 0.031735 0.000450 NO RMS Force 0.005172 0.000300 NO Maximum Displacement 1.090884 0.001800 NO RMS Displacement 0.229703 0.001200 NO Predicted change in Energy=-1.140197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.975233 -5.085643 2.592562 2 6 0 6.520536 -6.458576 3.076291 3 8 0 7.825483 -5.236310 1.486724 4 7 0 5.192626 -2.115988 1.298111 5 6 0 3.588155 -3.742031 1.993575 6 6 0 4.561534 -4.574787 2.341082 7 7 0 5.878535 -4.219092 2.181225 8 6 0 6.218132 -2.952471 1.670904 9 1 0 7.494727 -4.575858 3.393043 10 1 0 7.401378 -7.021520 3.369278 11 1 0 5.864975 -6.394736 3.939751 12 1 0 6.018857 -7.004235 2.284489 13 1 0 8.601847 -5.723135 1.754197 14 6 0 3.969500 -2.474352 1.443173 15 8 0 7.369043 -2.618491 1.599377 16 7 0 2.977421 -1.632858 1.073466 17 8 0 2.277769 -4.075937 2.152488 18 1 0 3.275416 -0.767398 0.699199 19 6 0 1.601505 -1.946347 1.221497 20 6 0 1.295246 -3.209932 1.784908 21 6 0 0.011354 -3.627471 1.991411 22 6 0 0.538898 -1.117778 0.871975 23 6 0 -1.040808 -2.783972 1.639092 24 6 0 -0.780633 -1.559784 1.094013 25 8 0 0.562950 0.131142 0.317099 26 1 0 -1.570413 -0.890364 0.814258 27 6 0 1.686754 0.866340 -0.104871 28 6 0 1.172002 2.220617 -0.575628 29 1 0 2.183890 0.361129 -0.928032 30 1 0 2.379404 1.020427 0.709286 31 7 0 2.243530 3.051923 -1.072234 32 1 0 0.674884 2.714219 0.248935 33 1 0 0.461642 2.072211 -1.380892 34 1 0 2.302694 3.213346 -2.048852 35 1 0 4.335936 -5.535203 2.751318 36 1 0 -0.159621 -4.594429 2.422846 37 1 0 -2.054418 -3.100037 1.798503 38 6 0 3.104579 3.716525 -0.229700 39 7 0 3.084783 3.457745 1.009980 40 7 0 3.924554 4.642110 -0.848325 41 1 0 3.738679 4.009768 1.530086 42 1 0 3.878208 4.829046 -1.822683 43 1 0 4.547233 5.191187 -0.300925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525021 0.000000 3 O 1.403034 2.392393 0.000000 4 N 3.697586 4.876817 4.087043 0.000000 5 C 3.692747 4.141347 4.521584 2.387889 0.000000 6 C 2.479951 2.815472 3.438154 2.744405 1.327295 7 N 1.457002 2.495716 2.303839 2.381892 2.347050 8 C 2.443988 3.789371 2.798825 1.374897 2.764833 9 H 1.081908 2.143364 2.044419 3.967288 4.232622 10 H 2.128969 1.085647 2.628850 5.764770 5.214239 11 H 2.182044 1.086001 3.347071 5.073264 4.001045 12 H 2.165769 1.084608 2.650638 5.054756 4.078593 13 H 1.937815 2.573065 0.954611 4.984207 5.396220 14 C 4.144196 5.004887 4.743302 1.282772 1.433658 15 O 2.688558 4.200892 2.659701 2.253899 3.963943 16 N 5.496533 6.312886 6.054697 2.278379 2.380799 17 O 4.824866 4.952923 5.706736 3.614934 1.361564 18 H 5.993389 6.969281 6.426078 2.419314 3.259088 19 C 6.372751 6.928011 7.045006 3.595942 2.786999 20 C 6.035963 6.286892 6.843911 4.077162 2.363070 21 C 7.140256 7.180638 7.993978 5.441583 3.578635 22 C 7.754404 8.316437 8.392529 4.778618 4.176440 23 C 8.394266 8.528902 9.200451 6.278389 4.740340 24 C 8.650479 9.013027 9.366765 6.002569 4.965653 25 O 8.573794 9.302169 9.106149 5.238881 5.192677 26 H 9.684565 10.078950 10.374118 6.890208 6.011124 27 C 8.406561 9.334862 8.801108 4.811837 5.408871 28 C 9.853748 10.829207 10.204306 6.203423 6.927609 29 H 8.063428 9.019394 8.306018 4.488241 5.229116 30 H 7.870988 8.870579 8.331323 4.254177 5.078531 31 N 10.101472 11.222862 10.315100 6.404920 7.573969 32 H 10.296837 11.238584 10.764484 6.696392 7.294798 33 H 10.461839 11.373259 10.764008 6.862964 7.414008 34 H 10.594743 11.730446 10.695709 6.925003 8.146833 35 H 2.682014 2.393889 3.723638 3.812710 2.085382 36 H 7.153756 6.966098 8.065371 6.004519 3.867386 37 H 9.279427 9.297439 10.113027 7.330647 5.682327 38 C 10.021242 11.230807 10.265783 6.380623 7.797875 39 N 9.519960 10.696142 9.914036 5.965946 7.284065 40 N 10.759903 12.056822 10.874414 7.203268 8.859084 41 H 9.712397 10.941468 10.109096 6.300211 7.767102 42 H 11.286585 12.585398 11.306836 7.726612 9.386762 43 H 10.949004 12.288877 11.075889 7.507879 9.272914 6 7 8 9 10 6 C 0.000000 7 N 1.373523 0.000000 8 C 2.413579 1.407153 0.000000 9 H 3.116126 2.051307 2.689022 0.000000 10 H 3.886953 3.403546 4.565272 2.447559 0.000000 11 H 2.750803 2.797504 4.137823 2.502659 1.754660 12 H 2.833586 2.790587 4.102802 3.050262 1.757393 13 H 4.241140 3.140212 3.655901 2.286433 2.394873 14 C 2.359782 2.689470 2.310152 4.543737 6.013685 15 O 3.501332 2.263202 1.200523 2.657879 4.745552 16 N 3.573683 4.041312 3.549721 5.869220 7.340288 17 O 2.345208 3.603725 4.125597 5.385679 6.033938 18 H 4.341209 4.570210 3.791877 6.289972 7.954051 19 C 4.113872 4.937554 4.746314 6.808818 8.000555 20 C 3.583406 4.709778 4.930931 6.548696 7.370433 21 C 4.660882 5.899988 6.251595 7.672345 8.248063 22 C 5.503707 6.312211 6.021468 8.166863 9.390651 23 C 5.923347 7.087368 7.260965 8.896210 9.603169 24 C 6.259726 7.252480 7.159266 9.102956 10.097162 25 O 6.498534 7.117228 6.581986 8.925626 10.355697 26 H 7.314844 8.272597 8.102318 10.119771 11.162985 27 C 6.622153 6.975592 6.186282 8.693991 10.341421 28 C 8.134719 8.439286 7.567772 10.095507 11.823050 29 H 6.379934 6.655546 5.831768 8.441001 10.009623 30 H 6.223413 6.470168 5.607535 8.042852 9.847268 31 N 8.671250 8.755908 7.705519 10.280896 12.157495 32 H 8.521311 8.881584 8.053631 10.466179 12.237928 33 H 8.651289 9.033931 8.227884 10.791272 12.386283 34 H 9.221112 9.269376 8.196618 10.827887 12.653269 35 H 1.068450 2.106364 3.373493 3.363052 3.462362 36 H 4.721904 6.054633 6.628512 7.715612 7.997200 37 H 6.800008 8.020630 8.274850 9.793201 10.356517 38 C 8.802130 8.745365 7.601448 10.057896 12.112834 39 N 8.274914 8.252919 7.165582 9.469180 11.576453 40 N 9.773906 9.566457 8.323741 10.756684 12.880867 41 H 8.661951 8.527432 7.391907 9.554658 11.768064 42 H 10.307082 10.094621 8.844908 11.346154 13.409143 43 H 10.117048 9.822768 8.543956 10.850267 13.067776 11 12 13 14 15 11 H 0.000000 12 H 1.770610 0.000000 13 H 3.566253 2.931598 0.000000 14 C 5.019476 5.042570 5.666566 0.000000 15 O 4.690373 4.639734 3.344038 3.406180 0.000000 16 N 6.263310 6.290358 6.987699 1.352412 4.531489 17 O 4.630247 4.752693 6.547202 2.435191 5.324579 18 H 6.990989 6.995552 7.351409 1.987195 4.581991 19 C 6.734557 6.798911 7.971994 2.436254 5.818854 20 C 5.972332 6.079376 7.726807 2.794547 6.105344 21 C 6.761558 6.897718 8.845601 4.158986 7.436888 22 C 8.100904 8.165508 9.327313 3.733040 7.030798 23 C 8.125299 8.250214 10.081306 5.023687 8.411572 24 C 8.697074 8.791606 10.285926 4.849960 8.233678 25 O 9.155444 9.195170 10.047969 4.434098 7.451685 26 H 9.764826 9.855862 11.301064 5.796136 9.138747 27 C 9.302673 9.296349 9.731178 4.332158 6.880183 28 C 10.799859 10.806025 11.123573 5.826173 8.157875 29 H 9.104252 8.903698 9.241363 4.104993 6.492436 30 H 8.807369 8.951093 9.235056 3.909025 6.239429 31 N 11.290449 11.253755 11.199043 6.312366 8.097035 32 H 11.114506 11.276076 11.674396 6.261148 8.664482 33 H 11.366374 11.256089 11.698682 6.399348 8.865488 34 H 11.868802 11.704131 11.575976 6.879128 8.543289 35 H 2.118757 2.282150 4.384925 3.348779 4.362787 36 H 6.468220 6.633241 8.859142 4.743851 7.827081 37 H 8.840632 8.980908 10.974452 6.066740 9.437857 38 C 11.280147 11.390736 11.102386 6.470978 7.852617 39 N 10.648212 10.940118 10.736871 6.013331 7.458076 40 N 12.186176 12.240832 11.665697 7.476430 8.400718 41 H 10.889506 11.272826 10.882557 6.488810 7.557656 42 H 12.772086 12.707390 12.101874 8.000861 8.908548 43 H 12.407796 12.553022 11.823106 7.882648 8.518499 16 17 18 19 20 16 N 0.000000 17 O 2.760876 0.000000 18 H 0.988887 3.748837 0.000000 19 C 1.418920 2.420585 2.112983 0.000000 20 C 2.413094 1.360306 3.326531 1.416994 0.000000 21 C 3.690347 2.315968 4.528127 2.438755 1.365782 22 C 2.500460 3.662525 2.764263 1.392058 2.404707 23 C 4.217957 3.598014 4.855900 2.803180 2.379045 24 C 3.758821 4.099417 4.151541 2.416663 2.740364 25 O 3.084389 4.899874 2.882854 2.492487 3.722028 26 H 4.615331 5.171774 4.848755 3.367790 3.812422 27 C 3.049638 5.465443 2.416501 3.110905 4.510048 28 C 4.563805 6.950679 3.870112 4.558259 5.922684 29 H 2.934564 5.402404 2.261168 3.206882 4.571893 30 H 2.744115 5.297743 1.999814 3.109539 4.497588 31 N 5.204786 7.823452 4.334741 5.536795 6.947901 32 H 4.987846 7.231803 4.368886 4.850297 6.151393 33 H 5.106912 7.320029 4.506383 4.921435 6.214356 34 H 5.804293 8.413414 4.933994 6.148925 7.547925 35 H 4.459714 2.593087 5.297911 4.764174 3.947990 36 H 4.520261 2.506551 5.423708 3.399579 2.107234 37 H 5.291285 4.454833 5.920879 3.876817 3.351494 38 C 5.507296 8.190293 4.582314 6.036002 7.436944 39 N 5.092130 7.662438 4.240844 5.607946 6.947004 40 N 6.630653 9.365955 5.663831 7.286184 8.689173 41 H 5.712026 8.240162 4.870965 6.335460 7.626229 42 H 7.138298 9.882414 6.167935 7.768935 9.182133 43 H 7.135884 9.851360 6.174342 7.870164 9.246887 21 22 23 24 25 21 C 0.000000 22 C 2.798214 0.000000 23 C 1.393795 2.420773 0.000000 24 C 2.389120 1.409196 1.365078 0.000000 25 O 4.151475 1.366845 3.580166 2.295221 0.000000 26 H 3.373342 2.122321 2.132272 1.072446 2.416998 27 C 5.234090 2.491691 4.879116 3.662158 1.407661 28 C 6.491297 3.693407 5.903171 4.570768 2.352406 29 H 5.399258 2.851874 5.184637 4.070254 2.056865 30 H 5.371635 2.825924 5.199600 4.097724 2.060132 31 N 7.680028 4.906335 7.224668 5.925034 3.644936 32 H 6.610108 3.884697 5.925052 4.593451 2.586400 33 H 6.637888 3.906073 5.912713 4.567252 2.580928 34 H 8.268660 5.513696 7.794085 6.493634 4.257278 35 H 4.787369 6.120708 6.141310 6.688040 7.229682 36 H 1.072556 3.870431 2.160675 3.370537 5.223725 37 H 2.140751 3.393095 1.073646 2.119248 4.414260 38 C 8.272585 5.582731 7.933037 6.684798 4.428752 39 N 7.785208 5.237937 7.508349 6.334359 4.231550 40 N 9.579311 6.899159 9.273011 8.023400 5.745209 41 H 8.510770 6.079756 8.307243 7.185698 5.157551 42 H 10.050500 7.333272 9.702507 8.427874 6.135137 43 H 10.178297 7.566074 9.929402 8.712498 6.469971 26 27 28 29 30 26 H 0.000000 27 C 3.813128 0.000000 28 C 4.373881 1.523367 0.000000 29 H 4.323957 1.086267 2.146113 0.000000 30 H 4.388986 1.079981 2.132905 1.775868 0.000000 31 N 5.800572 2.454091 1.444250 2.695315 2.705412 32 H 4.284153 2.136286 1.081977 3.033049 2.446681 33 H 4.210081 2.140853 1.084014 2.469621 3.025377 34 H 6.327622 3.109161 2.105793 3.066838 3.524501 35 H 7.759619 7.493713 9.012868 7.275688 7.139621 36 H 4.277615 6.294319 7.563658 6.424794 6.396057 37 H 2.466912 5.775063 6.660004 6.113667 6.150073 38 C 6.645963 3.185807 2.468250 3.548805 2.945593 39 N 6.373006 3.148453 2.775494 3.762516 2.555092 40 N 7.972898 4.451619 3.676211 4.622019 4.234410 41 H 7.260177 4.094463 3.771329 4.666078 3.384894 42 H 8.327820 4.843179 3.960125 4.861419 4.812781 43 H 8.697959 5.188938 4.504656 5.413697 4.807832 31 32 33 34 35 31 N 0.000000 32 H 2.078505 0.000000 33 H 2.056752 1.764648 0.000000 34 H 0.991635 2.859846 2.266679 0.000000 35 H 9.629976 9.365799 9.484622 10.183949 0.000000 36 H 8.743993 7.670634 7.700551 9.328474 4.604669 37 H 8.034930 6.607256 6.572006 8.581688 6.904673 38 C 1.375851 2.671541 3.318754 2.050737 9.797815 39 N 2.282107 2.634318 3.810097 3.166677 9.245039 40 N 2.324795 3.934602 4.345085 2.472460 10.802979 41 H 3.150398 3.564637 4.792379 3.937656 9.641296 42 H 2.528539 4.361809 4.412283 2.268013 11.337929 43 H 3.237038 4.629558 5.252275 3.464831 11.154204 36 37 38 39 40 36 H 0.000000 37 H 2.492643 0.000000 38 C 9.314664 8.786033 0.000000 39 N 8.795445 8.368851 1.266556 0.000000 40 N 10.615775 10.133836 1.382664 2.358226 0.000000 41 H 9.488202 9.175040 1.893389 1.001409 2.468044 42 H 11.096416 10.544164 2.091363 3.245607 0.993210 43 H 11.195163 10.804341 2.064207 2.619552 0.994415 41 42 43 41 H 0.000000 42 H 3.454235 0.000000 43 H 2.324244 1.701319 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.042158 -1.451312 0.212016 2 6 0 -6.109622 -0.362794 0.248603 3 8 0 -5.259852 -2.284113 -0.895935 4 7 0 -1.355582 -1.402796 -0.068961 5 6 0 -2.150156 0.842376 0.103855 6 6 0 -3.403516 0.409473 0.162136 7 7 0 -3.684349 -0.933826 0.105159 8 6 0 -2.643798 -1.876465 0.011538 9 1 0 -5.086563 -2.029814 1.125192 10 1 0 -7.078560 -0.843789 0.340438 11 1 0 -5.988523 0.304488 1.096819 12 1 0 -6.106040 0.217442 -0.667742 13 1 0 -6.108646 -2.711019 -0.803300 14 6 0 -1.117220 -0.143030 -0.028022 15 8 0 -2.889008 -3.051469 0.033728 16 7 0 0.158509 0.299343 -0.104435 17 8 0 -1.853987 2.169853 0.166656 18 1 0 0.845486 -0.406367 -0.193506 19 6 0 0.505774 1.673820 -0.044796 20 6 0 -0.562900 2.593005 0.099796 21 6 0 -0.362466 3.941534 0.181378 22 6 0 1.798395 2.186954 -0.105205 23 6 0 0.938472 4.438324 0.122845 24 6 0 1.990887 3.580092 -0.016065 25 8 0 2.985875 1.524216 -0.242810 26 1 0 3.001990 3.934478 -0.063212 27 6 0 3.186921 0.143344 -0.427971 28 6 0 4.693595 -0.080822 -0.446181 29 1 0 2.760765 -0.179034 -1.373719 30 1 0 2.759690 -0.424827 0.385057 31 7 0 5.020576 -1.469391 -0.671607 32 1 0 5.109652 0.246988 0.497277 33 1 0 5.131450 0.501603 -1.248770 34 1 0 5.401402 -1.728733 -1.549704 35 1 0 -4.214132 1.099322 0.254853 36 1 0 -1.210324 4.589131 0.291522 37 1 0 1.109065 5.496323 0.188051 38 6 0 4.932174 -2.413120 0.325653 39 7 0 4.377614 -2.108261 1.422780 40 7 0 5.491088 -3.639496 0.016821 41 1 0 4.383588 -2.862807 2.081146 42 1 0 5.942484 -3.817117 -0.849874 43 1 0 5.501705 -4.361457 0.700576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2868025 0.1164911 0.0848883 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2161.0745985498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.14D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000552 0.003449 0.010772 Ang= 1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.60474362 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0017 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 0.008010813 -0.001762894 -0.005698672 2 6 -0.001998106 0.002502783 0.002250154 3 8 -0.002939949 -0.012401735 0.005862172 4 7 -0.000288916 -0.003222110 -0.001218740 5 6 -0.002270206 0.000885281 -0.000448682 6 6 0.002587611 0.001643460 -0.002669232 7 7 -0.002779663 -0.001485245 -0.002983027 8 6 0.013666871 0.009671470 0.001908872 9 1 0.002441838 0.001084920 -0.000545734 10 1 -0.000992230 0.000317574 0.000109630 11 1 0.002597955 -0.001458829 0.000276490 12 1 0.001033955 0.000350579 0.000114395 13 1 -0.005578761 0.006491682 -0.001841465 14 6 -0.003391862 0.004566540 -0.001539691 15 8 -0.013207911 -0.002097372 0.004745755 16 7 -0.005426705 -0.006228197 0.001430529 17 8 -0.000293668 -0.002146686 0.000707934 18 1 0.000902245 0.003259440 -0.000796425 19 6 0.003134987 -0.005076221 0.002951183 20 6 0.003403583 0.010797863 -0.004826108 21 6 -0.005698120 0.000851775 -0.000303990 22 6 -0.006227073 0.006535011 -0.003410641 23 6 0.002931172 -0.004404162 0.002108726 24 6 0.008062881 0.004778678 -0.002751511 25 8 -0.001177082 -0.009979147 0.004857712 26 1 0.000055215 0.000512549 -0.000253364 27 6 0.003477759 -0.004437359 0.001314165 28 6 0.002182656 -0.002029094 0.001465908 29 1 0.000340776 -0.000645185 0.000215060 30 1 -0.000601579 0.001397057 -0.000341622 31 7 0.007195578 0.005585690 0.001633556 32 1 -0.000589623 -0.000670614 -0.001108636 33 1 -0.000256560 0.000554042 0.001434737 34 1 -0.000430395 0.000705455 -0.000076399 35 1 -0.000069608 0.000860767 -0.000826543 36 1 0.000503902 -0.000552187 0.000184719 37 1 -0.000602686 -0.000039022 0.000035037 38 6 0.000788982 0.005701728 -0.003868366 39 7 -0.000316559 0.000080646 0.000357594 40 7 -0.006380535 -0.009703373 0.002445043 41 1 -0.000111880 0.000836846 -0.000714425 42 1 -0.000610716 0.000546363 0.001324273 43 1 -0.001078385 -0.002178767 -0.001510370 ------------------------------------------------------------------- Cartesian Forces: Max 0.013666871 RMS 0.003922669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015980230 RMS 0.003063569 Search for a local minimum. Step number 5 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.59D-03 DEPred=-1.14D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 5.92D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00254 0.00850 0.00874 0.00885 Eigenvalues --- 0.00928 0.00944 0.01019 0.01093 0.01181 Eigenvalues --- 0.01250 0.01256 0.01278 0.01459 0.01538 Eigenvalues --- 0.01557 0.01575 0.01718 0.01757 0.01831 Eigenvalues --- 0.01896 0.01974 0.02071 0.02115 0.02136 Eigenvalues --- 0.02208 0.02281 0.02355 0.02531 0.02571 Eigenvalues --- 0.02705 0.03327 0.04329 0.04835 0.05271 Eigenvalues --- 0.05279 0.05483 0.05520 0.05764 0.05952 Eigenvalues --- 0.08167 0.09220 0.11048 0.12705 0.13506 Eigenvalues --- 0.15505 0.15947 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16082 0.16393 0.17755 0.19890 Eigenvalues --- 0.21636 0.22017 0.22049 0.22118 0.22936 Eigenvalues --- 0.23544 0.23620 0.23720 0.24903 0.24914 Eigenvalues --- 0.24972 0.24991 0.24998 0.24999 0.25000 Eigenvalues --- 0.25440 0.26077 0.27756 0.28662 0.31434 Eigenvalues --- 0.33507 0.33545 0.33566 0.33606 0.33761 Eigenvalues --- 0.33794 0.33978 0.34804 0.34889 0.35097 Eigenvalues --- 0.36370 0.36543 0.36709 0.36869 0.38493 Eigenvalues --- 0.38759 0.38906 0.38937 0.39038 0.39265 Eigenvalues --- 0.39484 0.40512 0.41860 0.42893 0.43340 Eigenvalues --- 0.43940 0.44318 0.45548 0.46178 0.46908 Eigenvalues --- 0.47139 0.48780 0.49038 0.50798 0.56361 Eigenvalues --- 0.56720 0.57437 0.58390 0.59193 0.68973 Eigenvalues --- 0.75916 0.83098 0.93726 RFO step: Lambda=-9.42187172D-03 EMin= 2.31346079D-03 Quartic linear search produced a step of -0.57074. Iteration 1 RMS(Cart)= 0.13632483 RMS(Int)= 0.02348312 Iteration 2 RMS(Cart)= 0.06794911 RMS(Int)= 0.00288312 Iteration 3 RMS(Cart)= 0.00432841 RMS(Int)= 0.00006684 Iteration 4 RMS(Cart)= 0.00000980 RMS(Int)= 0.00006654 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88187 -0.00086 -0.00416 0.00303 -0.00114 2.88073 R2 2.65135 -0.00770 -0.02614 0.01736 -0.00878 2.64257 R3 2.75334 0.00499 0.00386 0.00337 0.00723 2.76056 R4 2.04451 0.00128 0.00195 -0.00049 0.00146 2.04597 R5 2.05158 -0.00094 -0.00517 0.00475 -0.00042 2.05116 R6 2.05225 -0.00143 -0.00594 0.00445 -0.00149 2.05075 R7 2.04961 -0.00074 -0.00547 0.00464 -0.00083 2.04878 R8 1.80395 -0.00836 -0.02263 0.01608 -0.00655 1.79740 R9 2.59818 -0.00051 -0.00211 0.00021 -0.00193 2.59625 R10 2.42409 -0.00012 0.00235 -0.00107 0.00134 2.42543 R11 2.50822 0.00044 -0.00013 0.00161 0.00151 2.50973 R12 2.70922 -0.00106 -0.00212 0.00119 -0.00087 2.70835 R13 2.57298 0.00128 -0.00051 0.00266 0.00217 2.57515 R14 2.59558 -0.00082 -0.01132 0.00825 -0.00312 2.59247 R15 2.01908 -0.00108 -0.00013 -0.00062 -0.00075 2.01833 R16 2.65913 0.00304 0.00558 0.00102 0.00652 2.66565 R17 2.26866 -0.01353 -0.02025 0.01341 -0.00684 2.26182 R18 2.55569 -0.00646 -0.02340 0.01803 -0.00540 2.55029 R19 1.86873 0.00343 0.00636 -0.00302 0.00335 1.87207 R20 2.68137 -0.00786 -0.02330 0.01377 -0.00955 2.67182 R21 2.57061 0.00106 0.00721 -0.00366 0.00358 2.57418 R22 2.67773 -0.01008 -0.02050 0.00160 -0.01887 2.65886 R23 2.63061 -0.00755 0.00178 -0.00316 -0.00136 2.62925 R24 2.58095 0.00317 0.00628 0.00010 0.00638 2.58733 R25 2.63389 -0.00239 -0.01099 0.00406 -0.00694 2.62695 R26 2.02684 0.00049 0.00387 -0.00342 0.00044 2.02728 R27 2.66299 -0.00860 -0.01877 0.00548 -0.01329 2.64971 R28 2.58296 -0.01598 -0.02641 0.00815 -0.01826 2.56471 R29 2.57962 0.00364 0.00685 -0.00010 0.00673 2.58636 R30 2.02890 0.00059 0.00431 -0.00357 0.00073 2.02963 R31 2.02663 0.00035 0.00326 -0.00281 0.00045 2.02707 R32 2.66009 -0.00011 -0.00048 0.00047 -0.00001 2.66008 R33 2.87875 -0.00107 -0.00418 0.00267 -0.00151 2.87724 R34 2.05275 0.00029 -0.00333 0.00353 0.00020 2.05295 R35 2.04087 -0.00044 -0.00406 0.00382 -0.00024 2.04063 R36 2.72924 0.00035 -0.00185 0.00190 0.00004 2.72928 R37 2.04464 -0.00088 -0.00556 0.00457 -0.00098 2.04366 R38 2.04849 -0.00097 -0.00557 0.00470 -0.00087 2.04762 R39 1.87392 0.00016 -0.00060 0.00068 0.00008 1.87400 R40 2.59998 -0.00831 -0.02205 0.01570 -0.00635 2.59363 R41 2.39344 -0.00053 0.00368 -0.00238 0.00130 2.39475 R42 2.61286 -0.01338 -0.03411 0.02098 -0.01314 2.59972 R43 1.89239 0.00002 -0.00010 0.00097 0.00087 1.89326 R44 1.87690 -0.00117 -0.00583 0.00480 -0.00103 1.87587 R45 1.87917 -0.00271 -0.00905 0.00726 -0.00179 1.87738 A1 1.91136 -0.00321 -0.00459 -0.00239 -0.00702 1.90434 A2 1.98292 0.00252 0.01106 -0.00908 0.00201 1.98493 A3 1.90994 -0.00120 -0.00666 0.00136 -0.00529 1.90465 A4 1.87287 -0.00014 -0.01577 0.01405 -0.00178 1.87109 A5 1.92066 0.00239 0.01624 0.00035 0.01658 1.93724 A6 1.86509 -0.00017 0.00058 -0.00400 -0.00350 1.86159 A7 1.88653 -0.00013 -0.00793 0.00275 -0.00523 1.88130 A8 1.95979 0.00200 0.01804 -0.00985 0.00826 1.96805 A9 1.93828 -0.00061 0.00282 -0.00023 0.00271 1.94099 A10 1.88145 -0.00153 -0.01346 0.00421 -0.00935 1.87210 A11 1.88750 -0.00011 -0.00519 -0.00144 -0.00662 1.88087 A12 1.90795 0.00027 0.00376 0.00491 0.00888 1.91683 A13 1.90369 0.00020 0.00850 -0.00014 0.00837 1.91205 A14 2.10664 0.00175 0.00549 -0.00207 0.00320 2.10984 A15 2.04904 -0.00164 -0.01019 0.00520 -0.00507 2.04396 A16 2.11925 0.00104 0.01062 -0.00731 0.00333 2.12258 A17 2.11490 0.00060 -0.00048 0.00211 0.00165 2.11655 A18 2.10625 0.00274 0.00855 -0.00293 0.00541 2.11166 A19 2.10557 -0.00167 -0.00278 0.00010 -0.00261 2.10296 A20 2.07136 -0.00106 -0.00607 0.00284 -0.00316 2.06821 A21 2.13513 -0.00017 0.00777 -0.00546 0.00245 2.13758 A22 2.04438 0.00185 -0.01168 0.01105 -0.00050 2.04389 A23 2.10217 -0.00171 0.00302 -0.00596 -0.00323 2.09894 A24 2.05552 -0.00127 -0.01122 0.00669 -0.00486 2.05065 A25 2.12898 0.00055 0.01429 -0.00965 0.00472 2.13370 A26 2.09831 0.00067 -0.00328 0.00258 -0.00061 2.09770 A27 2.14607 0.00009 0.00263 -0.00211 0.00050 2.14657 A28 2.08830 0.00106 0.00363 -0.00182 0.00186 2.09016 A29 2.04880 -0.00115 -0.00628 0.00392 -0.00239 2.04641 A30 2.01193 0.00004 -0.01588 0.01305 -0.00283 2.00910 A31 2.14759 0.00017 0.01456 -0.01516 -0.00065 2.14694 A32 2.12358 -0.00022 0.00130 0.00202 0.00333 2.12691 A33 2.10304 -0.00324 -0.00763 0.00145 -0.00612 2.09692 A34 2.03541 0.00473 -0.00118 0.00832 0.00710 2.04251 A35 2.19260 -0.00673 0.00191 -0.01121 -0.00934 2.18326 A36 2.05514 0.00200 -0.00070 0.00296 0.00227 2.05741 A37 2.11652 -0.00111 0.00107 -0.00063 0.00047 2.11699 A38 2.03029 0.00168 -0.00689 0.00490 -0.00202 2.02826 A39 2.13638 -0.00058 0.00582 -0.00426 0.00154 2.13792 A40 2.07876 -0.00152 -0.00459 0.00157 -0.00303 2.07573 A41 2.07863 0.00016 -0.00015 -0.00232 -0.00246 2.07617 A42 2.12579 0.00136 0.00474 0.00076 0.00550 2.13129 A43 2.08118 0.00308 -0.00204 0.00298 0.00097 2.08215 A44 2.25539 -0.01077 0.01703 -0.03203 -0.01502 2.24037 A45 1.94662 0.00769 -0.01500 0.02906 0.01403 1.96065 A46 2.09414 -0.00093 -0.00372 0.00294 -0.00080 2.09334 A47 2.09092 0.00062 -0.00207 0.00411 0.00205 2.09298 A48 2.09812 0.00031 0.00578 -0.00705 -0.00125 2.09687 A49 2.12077 -0.00206 0.00523 -0.00617 -0.00095 2.11983 A50 2.04057 0.00056 -0.01203 0.01180 -0.00023 2.04034 A51 2.12184 0.00149 0.00680 -0.00562 0.00117 2.12302 A52 2.23060 -0.01167 0.03853 -0.03902 -0.00048 2.23012 A53 1.86208 -0.00289 -0.02216 0.01237 -0.00971 1.85236 A54 1.92796 0.00048 0.00690 -0.00691 0.00021 1.92818 A55 1.93966 0.00163 0.01076 -0.00708 0.00384 1.94350 A56 1.91127 0.00103 -0.00319 0.00418 0.00100 1.91227 A57 1.89952 -0.00031 -0.00326 -0.00113 -0.00445 1.89508 A58 1.92208 -0.00001 0.00906 -0.00084 0.00833 1.93042 A59 1.94686 0.00189 0.01211 -0.00492 0.00722 1.95409 A60 1.90214 -0.00005 0.00348 -0.00210 0.00143 1.90357 A61 1.90634 -0.00082 -0.00439 -0.00013 -0.00456 1.90178 A62 1.91807 -0.00011 0.00166 0.00381 0.00558 1.92365 A63 1.88553 -0.00051 -0.00421 0.00494 0.00072 1.88624 A64 1.90445 -0.00044 -0.00951 -0.00153 -0.01104 1.89341 A65 2.06759 -0.00056 -0.00648 0.00368 -0.00281 2.06478 A66 2.13152 0.00150 0.01011 -0.00710 0.00300 2.13452 A67 2.07959 -0.00094 -0.00345 0.00370 0.00025 2.07984 A68 2.08392 0.00486 0.01124 -0.00619 0.00499 2.08891 A69 2.00481 -0.00732 -0.02631 0.01907 -0.00731 1.99750 A70 2.19440 0.00247 0.01507 -0.01274 0.00227 2.19667 A71 1.96656 -0.00179 -0.02176 0.01695 -0.00481 1.96176 A72 2.13796 0.00011 0.00461 -0.00385 0.00078 2.13874 A73 2.08827 -0.00015 0.00128 0.00179 0.00308 2.09135 A74 2.05479 0.00003 -0.00547 0.00172 -0.00373 2.05106 D1 1.05954 0.00014 -0.00316 -0.00291 -0.00611 1.05343 D2 3.13262 -0.00064 -0.01438 -0.00183 -0.01614 3.11648 D3 -1.00829 0.00070 0.00637 -0.00271 0.00359 -1.00470 D4 -3.12996 -0.00065 -0.01931 0.00733 -0.01201 3.14122 D5 -1.05688 -0.00143 -0.03053 0.00841 -0.02204 -1.07891 D6 1.08540 -0.00009 -0.00978 0.00752 -0.00230 1.08309 D7 -1.04718 -0.00006 -0.01611 -0.00271 -0.01884 -1.06602 D8 1.02590 -0.00085 -0.02732 -0.00162 -0.02887 0.99704 D9 -3.11501 0.00050 -0.00658 -0.00251 -0.00913 -3.12414 D10 -1.08663 -0.00046 -0.02752 -0.08023 -0.10781 -1.19444 D11 3.03674 -0.00149 -0.02846 -0.07656 -0.10489 2.93185 D12 1.01356 -0.00246 -0.02856 -0.07983 -0.10847 0.90509 D13 0.10182 -0.00414 -0.09921 -0.21244 -0.31166 -0.20984 D14 -3.09842 -0.00486 -0.11327 -0.21967 -0.33301 2.85176 D15 2.21718 -0.00669 -0.10921 -0.21133 -0.32047 1.89671 D16 -0.98305 -0.00742 -0.12327 -0.21856 -0.34182 -1.32487 D17 -2.00636 -0.00407 -0.09808 -0.20581 -0.30387 -2.31023 D18 1.07659 -0.00479 -0.11214 -0.21305 -0.32521 0.75137 D19 0.02762 0.00069 0.01848 0.02540 0.04399 0.07161 D20 -3.08432 0.00248 0.02527 0.04025 0.06554 -3.01878 D21 0.00190 0.00028 -0.00005 -0.00220 -0.00216 -0.00026 D22 3.13771 0.00009 -0.00261 -0.00429 -0.00683 3.13089 D23 0.00659 -0.00052 -0.00878 -0.00269 -0.01152 -0.00492 D24 -3.13557 0.00063 0.01198 0.00636 0.01825 -3.11731 D25 -3.13497 -0.00095 -0.01710 -0.00919 -0.02628 3.12194 D26 0.00606 0.00020 0.00366 -0.00014 0.00349 0.00954 D27 -0.01992 -0.00039 -0.00563 -0.00984 -0.01550 -0.03543 D28 3.12733 -0.00021 -0.00318 -0.00779 -0.01096 3.11637 D29 3.12164 0.00004 0.00257 -0.00336 -0.00079 3.12085 D30 -0.01429 0.00022 0.00503 -0.00131 0.00375 -0.01054 D31 -3.13700 0.00039 0.00642 0.01029 0.01665 -3.12036 D32 0.00462 -0.00006 -0.00229 0.00355 0.00127 0.00589 D33 3.10400 0.00086 0.01312 0.01920 0.03238 3.13638 D34 0.02294 0.00148 0.02830 0.02611 0.05428 0.07722 D35 -0.03704 -0.00027 -0.00718 0.01033 0.00319 -0.03385 D36 -3.11809 0.00036 0.00800 0.01724 0.02509 -3.09300 D37 -3.12436 -0.00086 -0.01888 -0.03030 -0.04917 3.10965 D38 -0.01188 -0.00262 -0.02509 -0.04510 -0.07016 -0.08204 D39 -0.04024 -0.00151 -0.03240 -0.03738 -0.06982 -0.11006 D40 3.07224 -0.00327 -0.03861 -0.05218 -0.09081 2.98143 D41 0.00406 -0.00008 -0.00254 -0.00592 -0.00846 -0.00440 D42 -3.12349 0.00001 -0.00091 0.00147 0.00057 -3.12292 D43 3.14019 -0.00026 -0.00491 -0.00791 -0.01285 3.12734 D44 0.01264 -0.00017 -0.00329 -0.00051 -0.00382 0.00882 D45 -0.00169 -0.00002 -0.00091 0.00000 -0.00091 -0.00259 D46 3.13029 0.00040 0.00659 0.00780 0.01433 -3.13856 D47 -3.12836 0.00008 0.00096 0.00779 0.00877 -3.11959 D48 0.00362 0.00049 0.00846 0.01558 0.02400 0.02762 D49 0.00709 -0.00016 -0.00220 -0.00409 -0.00633 0.00076 D50 -3.13306 -0.00030 -0.00486 -0.00735 -0.01225 3.13787 D51 -0.00863 0.00017 0.00374 0.00233 0.00610 -0.00253 D52 3.13143 0.00032 0.00659 0.00579 0.01240 -3.13936 D53 -3.14140 -0.00016 -0.00314 -0.00475 -0.00793 3.13386 D54 -0.00133 -0.00001 -0.00030 -0.00128 -0.00163 -0.00297 D55 -3.12754 -0.00062 -0.01053 -0.00953 -0.01996 3.13568 D56 0.01178 -0.00035 -0.00519 -0.00549 -0.01073 0.00105 D57 0.00434 -0.00019 -0.00296 -0.00163 -0.00459 -0.00025 D58 -3.13952 0.00008 0.00239 0.00241 0.00464 -3.13488 D59 3.13850 0.00027 0.00485 0.00540 0.01030 -3.13439 D60 -0.00011 0.00012 0.00213 0.00269 0.00484 0.00472 D61 -0.00164 0.00013 0.00215 0.00211 0.00430 0.00266 D62 -3.14025 -0.00002 -0.00057 -0.00061 -0.00116 -3.14141 D63 0.00152 -0.00003 -0.00068 0.00007 -0.00060 0.00092 D64 -3.13928 -0.00011 -0.00175 -0.00155 -0.00334 3.14056 D65 3.14005 0.00012 0.00213 0.00286 0.00503 -3.13811 D66 -0.00076 0.00005 0.00106 0.00123 0.00229 0.00153 D67 -0.00459 0.00030 0.00450 0.00384 0.00837 0.00378 D68 3.13784 0.00014 0.00229 0.00157 0.00388 -3.14146 D69 3.13889 0.00010 0.00016 0.00055 0.00058 3.13947 D70 -0.00186 -0.00006 -0.00205 -0.00172 -0.00391 -0.00577 D71 0.06265 -0.00153 -0.04613 -0.04727 -0.09337 -0.03072 D72 -3.08107 -0.00128 -0.04115 -0.04351 -0.08468 3.11743 D73 0.00159 -0.00019 -0.00264 -0.00305 -0.00573 -0.00414 D74 -3.14088 -0.00002 -0.00030 -0.00066 -0.00103 3.14127 D75 -3.14080 -0.00012 -0.00157 -0.00141 -0.00298 3.13941 D76 -0.00009 0.00005 0.00078 0.00098 0.00172 0.00163 D77 -3.08880 -0.00086 -0.02909 -0.02956 -0.05868 3.13570 D78 1.11839 -0.00065 -0.01600 -0.03812 -0.05428 1.06411 D79 -1.02050 -0.00208 -0.04058 -0.02737 -0.06776 -1.08826 D80 -3.11191 0.00070 0.00777 0.00728 0.01504 -3.09687 D81 1.05035 -0.00034 -0.00484 0.00709 0.00230 1.05265 D82 -1.02882 0.00070 0.00718 0.01026 0.01745 -1.01137 D83 -1.02507 0.00016 0.00187 0.00847 0.01026 -1.01482 D84 3.13719 -0.00088 -0.01074 0.00828 -0.00248 3.13470 D85 1.05801 0.00016 0.00128 0.01145 0.01267 1.07068 D86 1.07691 0.00058 0.00901 0.00928 0.01831 1.09522 D87 -1.04402 -0.00046 -0.00360 0.00910 0.00557 -1.03845 D88 -3.12319 0.00058 0.00841 0.01227 0.02072 -3.10247 D89 1.88647 -0.00092 -0.01966 -0.01390 -0.03355 1.85292 D90 -1.35770 -0.00098 -0.01794 -0.01050 -0.02843 -1.38613 D91 -2.28505 0.00018 -0.00584 -0.01722 -0.02305 -2.30810 D92 0.75396 0.00013 -0.00412 -0.01382 -0.01793 0.73603 D93 -0.20891 -0.00072 -0.01881 -0.01395 -0.03277 -0.24168 D94 2.83010 -0.00077 -0.01709 -0.01055 -0.02765 2.80245 D95 0.17284 -0.00096 -0.02972 -0.02808 -0.05773 0.11511 D96 -2.95858 -0.00169 -0.04087 -0.04208 -0.08301 -3.04159 D97 -3.07201 -0.00099 -0.02814 -0.02466 -0.05274 -3.12475 D98 0.07975 -0.00172 -0.03930 -0.03866 -0.07802 0.00174 D99 -3.12292 0.00012 0.00217 -0.00560 -0.00332 -3.12624 D100 0.00730 0.00087 0.01488 0.01025 0.02502 0.03232 D101 0.02654 0.00121 0.02343 0.03758 0.06101 0.08755 D102 3.09588 0.00114 0.03106 0.03194 0.06301 -3.12430 D103 -3.10414 0.00042 0.01141 0.02249 0.03390 -3.07024 D104 -0.03480 0.00035 0.01904 0.01686 0.03590 0.00110 Item Value Threshold Converged? Maximum Force 0.015980 0.000450 NO RMS Force 0.003064 0.000300 NO Maximum Displacement 0.907618 0.001800 NO RMS Displacement 0.184546 0.001200 NO Predicted change in Energy=-8.269479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.985408 -5.137501 2.440468 2 6 0 6.564083 -6.328939 3.293002 3 8 0 7.536510 -5.603630 1.242764 4 7 0 5.190519 -2.125845 1.257623 5 6 0 3.588795 -3.751200 1.962761 6 6 0 4.568406 -4.587502 2.286480 7 7 0 5.882506 -4.245801 2.090473 8 6 0 6.220281 -2.957561 1.625556 9 1 0 7.702549 -4.542623 2.991852 10 1 0 7.450263 -6.922405 3.494567 11 1 0 6.149351 -6.033695 4.251393 12 1 0 5.857218 -6.958812 2.764780 13 1 0 8.365576 -6.034664 1.420337 14 6 0 3.967565 -2.484314 1.409957 15 8 0 7.363604 -2.603790 1.610343 16 7 0 2.973792 -1.644241 1.052195 17 8 0 2.278680 -4.086311 2.130932 18 1 0 3.271088 -0.773173 0.685781 19 6 0 1.604556 -1.959333 1.210097 20 6 0 1.297376 -3.214974 1.765689 21 6 0 0.009909 -3.635597 1.965927 22 6 0 0.546476 -1.129078 0.853779 23 6 0 -1.036217 -2.794273 1.605051 24 6 0 -0.769319 -1.568271 1.058368 25 8 0 0.596797 0.109104 0.300317 26 1 0 -1.555244 -0.897660 0.769840 27 6 0 1.740440 0.866467 -0.015876 28 6 0 1.231993 2.168865 -0.618753 29 1 0 2.353315 0.343191 -0.744418 30 1 0 2.315540 1.098016 0.868277 31 7 0 2.313909 3.024535 -1.046783 32 1 0 0.617662 2.679477 0.110234 33 1 0 0.620823 1.941365 -1.484086 34 1 0 2.488078 3.111535 -2.019164 35 1 0 4.346830 -5.554602 2.681909 36 1 0 -0.159251 -4.604599 2.394065 37 1 0 -2.052328 -3.108608 1.754234 38 6 0 3.027595 3.799860 -0.167437 39 7 0 2.826038 3.683536 1.078257 40 7 0 3.937478 4.643708 -0.761254 41 1 0 3.393590 4.309220 1.616913 42 1 0 4.013937 4.738501 -1.746421 43 1 0 4.507822 5.230619 -0.198030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524419 0.000000 3 O 1.398386 2.382260 0.000000 4 N 3.700111 4.867796 4.195102 0.000000 5 C 3.699597 4.155312 4.419768 2.388413 0.000000 6 C 2.483568 2.833445 3.306281 2.739585 1.328094 7 N 1.460828 2.500017 2.301747 2.380483 2.349905 8 C 2.449824 3.776872 2.980045 1.373876 2.769167 9 H 1.082680 2.139561 2.052466 3.893413 4.313740 10 H 2.124405 1.085425 2.610982 5.754768 5.226271 11 H 2.186689 1.085212 3.340811 5.015308 4.123599 12 H 2.166833 1.084166 2.640658 5.106230 4.009707 13 H 1.936602 2.615119 0.951143 5.038485 5.322224 14 C 4.148341 5.006885 4.742937 1.283481 1.433198 15 O 2.692922 4.165010 3.027217 2.252807 3.961051 16 N 5.497566 6.313303 6.044127 2.277723 2.376265 17 O 4.832609 4.974381 5.543994 3.617306 1.362712 18 H 5.993535 6.964764 6.468181 2.416804 3.255804 19 C 6.369312 6.930285 6.962043 3.590141 2.777498 20 C 6.041949 6.306160 6.701188 4.074420 2.361562 21 C 7.151119 7.209189 7.813184 5.442405 3.580754 22 C 7.748863 8.318650 8.308639 4.766945 4.166661 23 C 8.398518 8.550298 9.028587 6.272140 4.736497 24 C 8.647855 9.024207 9.236066 5.989178 4.957445 25 O 8.539406 9.274322 9.037873 5.197472 5.159236 26 H 9.680392 10.089034 10.248405 6.873987 6.002240 27 C 8.342119 9.273082 8.777285 4.741178 5.352968 28 C 9.789975 10.767807 10.179580 6.134758 6.875020 29 H 7.850972 8.862767 8.135052 4.260755 5.061548 30 H 7.947397 8.893203 8.503577 4.337093 5.131663 31 N 10.030088 11.152810 10.342283 6.333371 7.522850 32 H 10.348107 11.253510 10.851863 6.731912 7.322096 33 H 10.296621 11.249036 10.591949 6.703826 7.286625 34 H 10.400043 11.573913 10.586829 6.743195 8.010271 35 H 2.682231 2.426776 3.499657 3.807463 2.084238 36 H 7.164656 6.998903 7.845272 6.004645 3.868095 37 H 9.288057 9.326354 9.921318 7.326069 5.681433 38 C 10.116416 11.272708 10.523526 6.467072 7.865824 39 N 9.847166 10.914565 10.414752 6.274699 7.525918 40 N 10.733729 11.988953 11.044321 7.174456 8.832684 41 H 10.140016 11.226384 10.750272 6.690897 8.070197 42 H 11.130818 12.425267 11.327110 7.584713 9.274363 43 H 10.981712 12.249036 11.341507 7.530110 9.283679 6 7 8 9 10 6 C 0.000000 7 N 1.371873 0.000000 8 C 2.412926 1.410603 0.000000 9 H 3.212852 2.052595 2.564431 0.000000 10 H 3.900814 3.404931 4.552587 2.445349 0.000000 11 H 2.907189 2.817330 4.045077 2.494426 1.747845 12 H 2.740970 2.795668 4.176081 3.048734 1.752629 13 H 4.154874 3.132850 3.756723 2.266153 2.434812 14 C 2.356416 2.689412 2.311963 4.548531 6.014269 15 O 3.493623 2.262824 1.196901 2.404688 4.712562 16 N 3.567778 4.038162 3.548696 5.875716 7.339141 17 O 2.349092 3.607581 4.131065 5.510696 6.053776 18 H 4.335248 4.566378 3.788465 6.258160 7.947820 19 C 4.104909 4.929894 4.740673 6.858101 8.001449 20 C 3.585345 4.710787 4.931621 6.655252 7.388646 21 C 4.667845 5.905528 6.256541 7.813574 8.276396 22 C 5.494474 6.302110 6.010911 8.211761 9.391415 23 C 5.923835 7.085993 7.258363 9.019201 9.624557 24 C 6.254224 7.244390 7.148869 9.184643 10.107589 25 O 6.463484 7.078741 6.540968 8.909244 10.325471 26 H 7.308503 8.262823 8.089143 10.194598 11.172325 27 C 6.560793 6.908596 6.114447 8.593685 10.275788 28 C 8.075923 8.373477 7.496679 9.997432 11.757444 29 H 6.197152 6.445979 5.609382 8.151392 9.835485 30 H 6.277883 6.540137 5.680508 8.083702 9.878762 31 N 8.610256 8.685335 7.628015 10.129655 12.080878 32 H 8.552976 8.921850 8.090843 10.519414 12.261089 33 H 8.510386 8.873770 8.063701 10.593723 12.247231 34 H 9.063195 9.085244 8.002953 10.530296 12.478160 35 H 1.068056 2.102631 3.371990 3.518667 3.487492 36 H 4.728912 6.060011 6.633382 7.884738 8.030444 37 H 6.804744 8.022959 8.274988 9.937089 10.386195 38 C 8.873762 8.830704 7.685754 10.071411 12.162945 39 N 8.538484 8.558093 7.478275 9.752533 11.819814 40 N 9.741765 9.536186 8.287783 10.613681 12.815094 41 H 8.998898 8.922294 7.797202 9.940458 12.088489 42 H 10.175758 9.946406 8.687207 11.054246 13.238317 43 H 10.127781 9.845279 8.561791 10.765588 13.037991 11 12 13 14 15 11 H 0.000000 12 H 1.775163 0.000000 13 H 3.595348 2.992229 0.000000 14 C 5.043020 5.042565 5.652220 0.000000 15 O 4.495976 4.750593 3.579238 3.404043 0.000000 16 N 6.291769 6.284247 6.962950 1.349556 4.527992 17 O 4.823978 4.632382 6.430500 2.436910 5.322155 18 H 6.976466 7.019432 7.360480 1.984317 4.577626 19 C 6.819462 6.745143 7.897082 2.428860 5.808799 20 C 6.137229 5.983867 7.617701 2.791114 6.098918 21 C 6.976172 6.772957 8.710359 4.159038 7.434238 22 C 8.184819 8.114290 9.247923 3.721538 7.015724 23 C 8.314408 8.136818 9.946253 5.017167 8.401981 24 C 8.831954 8.710956 10.174772 4.837439 8.217141 25 O 9.174739 9.148827 9.967660 4.395361 7.407134 26 H 9.892465 9.780692 11.190828 5.781751 9.119384 27 C 9.233651 9.269029 9.673713 4.268585 6.804942 28 C 10.732229 10.777546 11.060913 5.766377 8.083549 29 H 8.946099 8.826724 9.028315 3.904090 6.271570 30 H 8.775243 9.002926 9.369249 3.981921 6.303727 31 N 11.172861 11.258342 11.170427 6.254405 8.014848 32 H 11.120618 11.286991 11.733831 6.290936 8.698906 33 H 11.272175 11.166281 11.490601 6.258019 8.700518 34 H 11.677331 11.646850 11.402987 6.727651 8.343202 35 H 2.437601 2.063964 4.239380 3.344901 4.353902 36 H 6.729817 6.471294 8.698615 4.742856 7.823732 37 H 9.058669 8.854727 10.826173 6.061962 9.430552 38 C 11.223646 11.504507 11.301900 6.546951 7.935251 39 N 10.748850 11.193390 11.191377 6.281360 7.771943 40 N 12.001081 12.277491 11.764141 7.451427 8.359966 41 H 11.023184 11.591186 11.478467 6.820878 7.971873 42 H 12.512953 12.671849 12.042683 7.882509 8.740559 43 H 12.221978 12.616708 12.016987 7.899221 8.532506 16 17 18 19 20 16 N 0.000000 17 O 2.758724 0.000000 18 H 0.990658 3.748362 0.000000 19 C 1.413868 2.413797 2.111684 0.000000 20 C 2.405545 1.362200 3.320261 1.407009 0.000000 21 C 3.685785 2.318985 4.524106 2.433935 1.369157 22 C 2.489302 3.657441 2.752889 1.391337 2.397163 23 C 4.208134 3.596450 4.845903 2.797641 2.376647 24 C 3.743887 4.096488 4.134717 2.410650 2.735537 25 O 3.047892 4.876616 2.842328 2.474209 3.699678 26 H 4.598834 5.169046 4.828669 3.362338 3.807768 27 C 2.994259 5.424803 2.350239 3.083281 4.475314 28 C 4.512838 6.912565 3.809896 4.530510 5.888596 29 H 2.750035 5.281448 2.033235 3.111653 4.480645 30 H 2.826145 5.336001 2.108963 3.157487 4.521492 31 N 5.161262 7.788661 4.282588 5.516850 6.919163 32 H 5.013300 7.253833 4.392348 4.868492 6.160121 33 H 4.982545 7.221476 4.370463 4.841673 6.132421 34 H 5.682127 8.311205 4.797999 6.076384 7.467771 35 H 4.453327 2.595515 5.291862 4.755234 3.951264 36 H 4.514453 2.506265 5.418974 3.392672 2.108951 37 H 5.281961 4.455944 5.910551 3.871656 3.351412 38 C 5.579304 8.248337 4.658316 6.090233 7.479206 39 N 5.329889 7.859914 4.496039 5.775064 7.099212 40 N 6.614801 9.345029 5.646290 7.275225 8.666860 41 H 5.994900 8.484820 5.168436 6.531530 7.812153 42 H 7.046527 9.793993 6.070090 7.707600 9.108918 43 H 7.154020 9.858921 6.193234 7.880811 9.246145 21 22 23 24 25 21 C 0.000000 22 C 2.794176 0.000000 23 C 1.390121 2.417064 0.000000 24 C 2.388451 1.402164 1.368641 0.000000 25 O 4.140227 1.357183 3.577522 2.292270 0.000000 26 H 3.372925 2.116088 2.136376 1.072682 2.421840 27 C 5.214486 2.482750 4.872191 3.657983 1.407656 28 C 6.470382 3.676236 5.892607 4.558966 2.343241 29 H 5.354277 2.826035 5.181950 4.081001 2.057091 30 H 5.378463 2.844248 5.189125 4.081859 2.062669 31 N 7.664346 4.897801 7.219009 5.918769 3.641825 32 H 6.610077 3.881110 5.910307 4.567935 2.577476 33 H 6.586221 3.859891 5.891927 4.551276 2.557704 34 H 8.218642 5.477811 7.773940 6.479384 4.239284 35 H 4.796258 6.113101 6.144610 6.685932 7.198075 36 H 1.072791 3.866494 2.160762 3.372767 5.212906 37 H 2.139007 3.388679 1.074032 2.122023 4.414229 38 C 8.303234 5.611885 7.945996 6.688496 4.444013 39 N 7.892290 5.329920 7.560193 6.364625 4.283838 40 N 9.560869 6.887110 9.255301 8.003352 5.731467 41 H 8.642408 6.185750 8.371555 7.224034 5.215021 42 H 9.996964 7.294711 9.668459 8.397723 6.107151 43 H 10.174661 7.565996 9.918989 8.697796 6.463310 26 27 28 29 30 26 H 0.000000 27 C 3.819821 0.000000 28 C 4.370407 1.522571 0.000000 29 H 4.371445 1.086373 2.146216 0.000000 30 H 4.356075 1.079853 2.128861 1.781003 0.000000 31 N 5.801214 2.459450 1.444273 2.698627 2.716419 32 H 4.237041 2.136245 1.081456 3.033341 2.440991 33 H 4.227945 2.136490 1.083552 2.470384 3.019422 34 H 6.340398 3.100396 2.104169 3.050716 3.524393 35 H 7.757421 7.436493 8.958154 7.106178 7.188374 36 H 4.281156 6.272894 7.542708 6.375240 6.400971 37 H 2.470711 5.772314 6.653537 6.129264 6.128530 38 C 6.629299 3.206951 2.467390 3.568771 2.979880 39 N 6.346504 3.211157 2.777598 3.834517 2.643788 40 N 7.951164 4.432845 3.669442 4.583045 4.225871 41 H 7.233263 4.153487 3.775158 4.731537 3.469074 42 H 8.313463 4.812091 3.951440 4.804209 4.793154 43 H 8.674869 5.170823 4.503598 5.369115 4.798074 31 32 33 34 35 31 N 0.000000 32 H 2.082068 0.000000 33 H 2.056947 1.756893 0.000000 34 H 0.991680 2.866961 2.267652 0.000000 35 H 9.572748 9.397886 9.350302 10.032795 0.000000 36 H 8.726949 7.673150 7.648412 9.274894 4.614122 37 H 8.032756 6.582820 6.567700 8.575780 6.913225 38 C 1.372489 2.672103 3.313626 2.047868 9.867376 39 N 2.283058 2.611920 3.803121 3.167874 9.498826 40 N 2.310676 3.954602 4.338818 2.455739 10.771650 41 H 3.148237 3.554141 4.786560 3.933885 9.966838 42 H 2.513417 4.384225 4.405225 2.247144 11.210214 43 H 3.224971 4.662263 5.251846 3.447668 11.164271 36 37 38 39 40 36 H 0.000000 37 H 2.496220 0.000000 38 C 9.346240 8.787796 0.000000 39 N 8.907102 8.389793 1.267245 0.000000 40 N 10.595773 10.114537 1.375713 2.353940 0.000000 41 H 9.627190 9.203317 1.891376 1.001871 2.462392 42 H 11.038688 10.518141 2.084972 3.240812 0.992666 43 H 11.190712 10.788402 2.058903 2.617398 0.993468 41 42 43 41 H 0.000000 42 H 3.446901 0.000000 43 H 2.320454 1.698122 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.032372 -1.524154 0.129275 2 6 0 -6.072013 -0.509154 0.590550 3 8 0 -5.359276 -1.961540 -1.158091 4 7 0 -1.339542 -1.429110 -0.082386 5 6 0 -2.158374 0.805451 0.119537 6 6 0 -3.405721 0.352150 0.169297 7 7 0 -3.674013 -0.989721 0.072152 8 6 0 -2.618171 -1.923098 0.010469 9 1 0 -5.011125 -2.352124 0.826563 10 1 0 -7.038187 -1.003735 0.597213 11 1 0 -5.888234 -0.147818 1.597201 12 1 0 -6.133796 0.328316 -0.095193 13 1 0 -6.155394 -2.480952 -1.125231 14 6 0 -1.115930 -0.166232 -0.032776 15 8 0 -2.845701 -3.095407 0.091042 16 7 0 0.150326 0.293484 -0.113763 17 8 0 -1.878879 2.137219 0.192054 18 1 0 0.846299 -0.405485 -0.205783 19 6 0 0.476900 1.667375 -0.044508 20 6 0 -0.590004 2.570997 0.113159 21 6 0 -0.401822 3.924953 0.190501 22 6 0 1.764304 2.188619 -0.126452 23 6 0 0.890608 4.430084 0.107405 24 6 0 1.948778 3.576504 -0.050245 25 8 0 2.935024 1.520598 -0.284910 26 1 0 2.956967 3.936563 -0.117764 27 6 0 3.128987 0.129023 -0.370894 28 6 0 4.626353 -0.079027 -0.552095 29 1 0 2.598999 -0.276303 -1.228233 30 1 0 2.819904 -0.367894 0.536643 31 7 0 4.962010 -1.474296 -0.714833 32 1 0 5.146207 0.333283 0.301895 33 1 0 4.950520 0.450502 -1.440127 34 1 0 5.216225 -1.794468 -1.618323 35 1 0 -4.225679 1.030573 0.259591 36 1 0 -1.256494 4.562063 0.310948 37 1 0 1.056393 5.489665 0.165272 38 6 0 5.048964 -2.336628 0.349379 39 7 0 4.709181 -1.943401 1.505160 40 7 0 5.499020 -3.595910 0.026513 41 1 0 4.829232 -2.654224 2.200906 42 1 0 5.808569 -3.834662 -0.885936 43 1 0 5.578438 -4.288738 0.734087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2894633 0.1151444 0.0849603 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2160.6720051982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.11D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.001395 0.000457 0.006709 Ang= -0.79 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.001903 -0.003101 -0.004019 Ang= -0.62 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(RHF) = -1204.61363095 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0016 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 -0.001474678 -0.001508747 0.000789345 2 6 -0.000125155 0.001181870 0.001643267 3 8 0.000354332 -0.001048975 0.000327819 4 7 0.002082168 -0.001750138 -0.001756129 5 6 -0.000683994 0.000312782 -0.000574139 6 6 0.000903797 -0.001260954 -0.006164451 7 7 0.002064294 0.001710842 0.004436818 8 6 0.000595500 0.004467020 0.006596513 9 1 -0.000513602 0.000184108 -0.004245106 10 1 -0.000586294 -0.000081115 -0.000220245 11 1 -0.000917929 0.000731833 -0.000858370 12 1 0.002208652 -0.001083194 0.001052234 13 1 -0.002496692 0.004201201 -0.001021283 14 6 -0.003391922 0.002160097 -0.000165679 15 8 -0.001263336 -0.005533116 -0.001855950 16 7 -0.000101108 -0.002756457 0.000565270 17 8 0.000014857 -0.000634954 0.001214816 18 1 0.000051949 0.000959128 0.000541230 19 6 0.001958056 -0.003117697 0.001083948 20 6 0.002528951 0.004165138 -0.002065533 21 6 -0.003498731 0.000561041 -0.000226504 22 6 -0.003433916 0.003237384 -0.001067818 23 6 0.001719970 -0.002999091 0.001093293 24 6 0.004064473 0.003673173 -0.001161733 25 8 -0.001286809 -0.004276291 0.001013035 26 1 -0.000185424 0.000213520 -0.000022382 27 6 0.001246863 -0.001271689 -0.000109723 28 6 0.000025639 -0.000394575 -0.000556535 29 1 -0.000205616 0.001115308 -0.000009198 30 1 0.000774361 -0.001063132 0.000899314 31 7 0.003210067 0.003404292 0.002020172 32 1 0.000604137 -0.000258200 -0.000453529 33 1 -0.000188179 0.000366381 0.000531321 34 1 0.000047639 0.000141101 -0.000071464 35 1 0.000082165 0.000531186 0.000257010 36 1 0.000180963 -0.000250084 0.000129739 37 1 -0.000298679 0.000031183 0.000007599 38 6 0.002118718 0.000975003 -0.001538421 39 7 -0.000838509 0.000083897 0.000189263 40 7 -0.003820787 -0.004373679 0.000633725 41 1 -0.000062668 0.000072254 -0.000706207 42 1 -0.000377571 0.000286288 0.000552588 43 1 -0.001085949 -0.001103944 -0.000727924 ------------------------------------------------------------------- Cartesian Forces: Max 0.006596513 RMS 0.001958653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008296203 RMS 0.001780401 Search for a local minimum. Step number 6 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -7.30D-03 DEPred=-8.27D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 4.2426D-01 1.1792D+00 Trust test= 8.83D-01 RLast= 3.93D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00254 0.00812 0.00882 0.00897 Eigenvalues --- 0.00928 0.00943 0.01017 0.01092 0.01180 Eigenvalues --- 0.01249 0.01256 0.01292 0.01459 0.01546 Eigenvalues --- 0.01561 0.01580 0.01725 0.01798 0.01894 Eigenvalues --- 0.01902 0.01973 0.02075 0.02116 0.02138 Eigenvalues --- 0.02209 0.02285 0.02352 0.02538 0.02574 Eigenvalues --- 0.02704 0.03327 0.04257 0.04858 0.05184 Eigenvalues --- 0.05295 0.05479 0.05600 0.05802 0.05973 Eigenvalues --- 0.08151 0.09287 0.10970 0.12764 0.13479 Eigenvalues --- 0.15587 0.15922 0.15953 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16025 0.16048 0.16392 0.18124 0.19921 Eigenvalues --- 0.21818 0.22007 0.22019 0.22108 0.23239 Eigenvalues --- 0.23516 0.23555 0.23786 0.24803 0.24914 Eigenvalues --- 0.24952 0.24987 0.24997 0.24998 0.25122 Eigenvalues --- 0.25951 0.26799 0.27760 0.28662 0.31684 Eigenvalues --- 0.33516 0.33544 0.33566 0.33589 0.33764 Eigenvalues --- 0.33797 0.34005 0.34612 0.34909 0.35138 Eigenvalues --- 0.36354 0.36534 0.36614 0.36830 0.38497 Eigenvalues --- 0.38781 0.38818 0.38934 0.38951 0.39072 Eigenvalues --- 0.39624 0.40494 0.41917 0.42823 0.43428 Eigenvalues --- 0.43940 0.44088 0.45813 0.46224 0.46742 Eigenvalues --- 0.46979 0.49022 0.49752 0.53573 0.56466 Eigenvalues --- 0.57330 0.57432 0.58474 0.59075 0.68899 Eigenvalues --- 0.75766 0.78103 0.93903 RFO step: Lambda=-5.31501782D-03 EMin= 2.28157303D-03 Quartic linear search produced a step of -0.01005. Iteration 1 RMS(Cart)= 0.08374489 RMS(Int)= 0.00301070 Iteration 2 RMS(Cart)= 0.00516573 RMS(Int)= 0.00044072 Iteration 3 RMS(Cart)= 0.00002993 RMS(Int)= 0.00044029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88073 0.00016 -0.00006 0.00144 0.00138 2.88211 R2 2.64257 -0.00130 -0.00037 0.00440 0.00403 2.64659 R3 2.76056 -0.00486 -0.00000 -0.01358 -0.01359 2.74698 R4 2.04597 -0.00240 0.00002 -0.00744 -0.00742 2.03855 R5 2.05116 -0.00048 -0.00009 0.00050 0.00042 2.05157 R6 2.05075 -0.00021 -0.00009 0.00129 0.00120 2.05196 R7 2.04878 -0.00132 -0.00009 -0.00223 -0.00231 2.04646 R8 1.79740 -0.00427 -0.00033 -0.00124 -0.00157 1.79583 R9 2.59625 -0.00218 -0.00002 -0.00635 -0.00602 2.59023 R10 2.42543 0.00118 0.00003 0.00180 0.00166 2.42709 R11 2.50973 0.00001 -0.00002 0.00083 0.00047 2.51020 R12 2.70835 0.00032 -0.00003 0.00211 0.00156 2.70991 R13 2.57515 0.00027 -0.00003 0.00081 0.00076 2.57591 R14 2.59247 -0.00158 -0.00017 -0.00319 -0.00320 2.58927 R15 2.01833 -0.00040 0.00001 -0.00021 -0.00020 2.01813 R16 2.66565 -0.00445 0.00003 -0.00900 -0.00846 2.65719 R17 2.26182 -0.00282 -0.00029 0.00253 0.00224 2.26406 R18 2.55029 -0.00441 -0.00036 -0.00234 -0.00269 2.54760 R19 1.87207 0.00066 0.00008 -0.00001 0.00007 1.87214 R20 2.67182 -0.00298 -0.00031 -0.00022 -0.00051 2.67131 R21 2.57418 0.00035 0.00009 0.00094 0.00103 2.57521 R22 2.65886 -0.00391 -0.00017 -0.00780 -0.00796 2.65090 R23 2.62925 -0.00155 0.00005 0.00289 0.00293 2.63218 R24 2.58733 0.00206 0.00005 0.00465 0.00469 2.59202 R25 2.62695 -0.00140 -0.00012 -0.00383 -0.00395 2.62300 R26 2.02728 0.00025 0.00006 -0.00029 -0.00022 2.02706 R27 2.64971 -0.00433 -0.00020 -0.00775 -0.00795 2.64176 R28 2.56471 -0.00642 -0.00028 -0.00581 -0.00609 2.55861 R29 2.58636 0.00240 0.00005 0.00497 0.00502 2.59138 R30 2.02963 0.00027 0.00007 -0.00023 -0.00016 2.02946 R31 2.02707 0.00028 0.00005 0.00014 0.00019 2.02727 R32 2.66008 -0.00006 -0.00001 0.00005 0.00005 2.66013 R33 2.87724 -0.00051 -0.00006 -0.00062 -0.00067 2.87657 R34 2.05295 -0.00065 -0.00006 -0.00134 -0.00140 2.05154 R35 2.04063 0.00092 -0.00007 0.00331 0.00324 2.04386 R36 2.72928 -0.00102 -0.00003 -0.00273 -0.00276 2.72652 R37 2.04366 -0.00077 -0.00009 -0.00063 -0.00071 2.04294 R38 2.04762 -0.00040 -0.00009 0.00055 0.00046 2.04808 R39 1.87400 0.00009 -0.00001 0.00027 0.00026 1.87427 R40 2.59363 -0.00543 -0.00032 -0.00475 -0.00508 2.58855 R41 2.39475 -0.00038 0.00005 -0.00091 -0.00086 2.39388 R42 2.59972 -0.00688 -0.00047 -0.00525 -0.00571 2.59401 R43 1.89326 -0.00037 -0.00001 -0.00027 -0.00028 1.89298 R44 1.87587 -0.00055 -0.00009 0.00041 0.00031 1.87618 R45 1.87738 -0.00169 -0.00014 -0.00075 -0.00089 1.87649 A1 1.90434 0.00311 -0.00001 0.02945 0.02936 1.93370 A2 1.98493 0.00408 0.00017 0.02010 0.02025 2.00518 A3 1.90465 -0.00040 -0.00006 0.00865 0.00883 1.91348 A4 1.87109 -0.00441 -0.00026 -0.01377 -0.01471 1.85639 A5 1.93724 -0.00055 0.00012 -0.01558 -0.01604 1.92120 A6 1.86159 -0.00202 0.00005 -0.03125 -0.03144 1.83015 A7 1.88130 0.00017 -0.00009 0.00120 0.00111 1.88241 A8 1.96805 -0.00138 0.00023 -0.01128 -0.01102 1.95703 A9 1.94099 0.00208 0.00002 0.01252 0.01256 1.95355 A10 1.87210 0.00069 -0.00014 0.00807 0.00793 1.88003 A11 1.88087 -0.00144 -0.00002 -0.01201 -0.01203 1.86884 A12 1.91683 -0.00019 -0.00002 0.00114 0.00115 1.91798 A13 1.91205 -0.00015 0.00007 0.00094 0.00101 1.91306 A14 2.10984 -0.00123 0.00006 -0.00747 -0.00649 2.10336 A15 2.04396 -0.00091 -0.00013 0.00025 -0.00030 2.04367 A16 2.12258 0.00056 0.00015 -0.00137 -0.00094 2.12163 A17 2.11655 0.00035 -0.00003 0.00108 0.00120 2.11775 A18 2.11166 -0.00094 0.00010 -0.00675 -0.00651 2.10515 A19 2.10296 0.00045 -0.00002 0.00406 0.00387 2.10683 A20 2.06821 0.00050 -0.00008 0.00320 0.00297 2.07117 A21 2.13758 0.00642 0.00011 0.02539 0.02448 2.16206 A22 2.04389 -0.00830 -0.00020 -0.02708 -0.02832 2.01557 A23 2.09894 0.00196 0.00009 0.00582 0.00643 2.10536 A24 2.05065 0.00069 -0.00015 0.00382 0.00186 2.05251 A25 2.13370 0.00415 0.00020 0.01683 0.01318 2.14687 A26 2.09770 -0.00470 -0.00005 -0.01412 -0.01787 2.07982 A27 2.14657 0.00040 0.00004 0.00294 0.00277 2.14934 A28 2.09016 -0.00016 0.00005 -0.00340 -0.00326 2.08690 A29 2.04641 -0.00024 -0.00009 0.00059 0.00052 2.04693 A30 2.00910 0.00012 -0.00025 0.00197 0.00167 2.01077 A31 2.14694 0.00005 0.00026 -0.00362 -0.00344 2.14350 A32 2.12691 -0.00018 -0.00001 0.00126 0.00121 2.12812 A33 2.09692 -0.00178 -0.00007 -0.00367 -0.00386 2.09306 A34 2.04251 0.00193 -0.00009 0.00429 0.00418 2.04669 A35 2.18326 -0.00278 0.00013 -0.00604 -0.00590 2.17735 A36 2.05741 0.00086 -0.00004 0.00179 0.00174 2.05914 A37 2.11699 -0.00031 0.00001 0.00120 0.00118 2.11817 A38 2.02826 0.00090 -0.00010 0.00032 0.00025 2.02852 A39 2.13792 -0.00059 0.00009 -0.00152 -0.00143 2.13649 A40 2.07573 -0.00052 -0.00005 -0.00074 -0.00080 2.07492 A41 2.07617 0.00003 0.00002 -0.00173 -0.00171 2.07446 A42 2.13129 0.00048 0.00003 0.00248 0.00251 2.13380 A43 2.08215 0.00131 -0.00005 0.00151 0.00145 2.08360 A44 2.24037 -0.00398 0.00045 -0.01035 -0.00990 2.23047 A45 1.96065 0.00267 -0.00041 0.00886 0.00846 1.96911 A46 2.09334 -0.00003 -0.00006 0.00174 0.00167 2.09501 A47 2.09298 0.00014 -0.00006 0.00179 0.00173 2.09471 A48 2.09687 -0.00011 0.00011 -0.00352 -0.00340 2.09347 A49 2.11983 -0.00104 0.00010 -0.00275 -0.00265 2.11718 A50 2.04034 0.00049 -0.00021 0.00434 0.00413 2.04447 A51 2.12302 0.00054 0.00011 -0.00159 -0.00148 2.12154 A52 2.23012 -0.00566 0.00068 -0.00984 -0.00916 2.22096 A53 1.85236 -0.00093 -0.00029 0.00034 0.00005 1.85242 A54 1.92818 0.00080 0.00012 0.00312 0.00324 1.93142 A55 1.94350 -0.00029 0.00015 -0.00568 -0.00552 1.93798 A56 1.91227 -0.00058 -0.00007 -0.00465 -0.00472 1.90755 A57 1.89508 0.00131 -0.00001 0.00729 0.00728 1.90236 A58 1.93042 -0.00033 0.00008 -0.00036 -0.00027 1.93014 A59 1.95409 -0.00020 0.00014 -0.00340 -0.00326 1.95082 A60 1.90357 0.00013 0.00005 -0.00206 -0.00202 1.90155 A61 1.90178 0.00016 -0.00003 0.00333 0.00330 1.90508 A62 1.92365 -0.00009 -0.00003 -0.00161 -0.00165 1.92200 A63 1.88624 0.00015 -0.00008 0.00503 0.00495 1.89119 A64 1.89341 -0.00015 -0.00006 -0.00111 -0.00117 1.89224 A65 2.06478 0.00019 -0.00009 0.00190 0.00182 2.06660 A66 2.13452 -0.00012 0.00015 -0.00396 -0.00381 2.13071 A67 2.07984 -0.00007 -0.00006 0.00207 0.00201 2.08184 A68 2.08891 0.00202 0.00015 0.00110 0.00123 2.09013 A69 1.99750 -0.00438 -0.00039 -0.00433 -0.00475 1.99275 A70 2.19667 0.00236 0.00024 0.00341 0.00363 2.20030 A71 1.96176 -0.00113 -0.00033 -0.00051 -0.00084 1.96092 A72 2.13874 0.00014 0.00007 -0.00038 -0.00039 2.13835 A73 2.09135 -0.00034 -0.00001 -0.00085 -0.00094 2.09041 A74 2.05106 0.00018 -0.00006 -0.00020 -0.00035 2.05071 D1 1.05343 0.00096 0.00001 0.07405 0.07393 1.12736 D2 3.11648 0.00112 -0.00009 0.07814 0.07793 -3.08877 D3 -1.00470 0.00143 0.00008 0.08078 0.08072 -0.92398 D4 3.14122 0.00019 -0.00022 0.09029 0.09023 -3.05174 D5 -1.07891 0.00035 -0.00032 0.09438 0.09423 -0.98468 D6 1.08309 0.00065 -0.00015 0.09702 0.09702 1.18011 D7 -1.06602 -0.00004 -0.00009 0.06959 0.06947 -0.99654 D8 0.99704 0.00012 -0.00019 0.07368 0.07347 1.07051 D9 -3.12414 0.00042 -0.00002 0.07632 0.07626 -3.04788 D10 -1.19444 -0.00049 0.00060 -0.11430 -0.11372 -1.30815 D11 2.93185 -0.00458 0.00055 -0.14794 -0.14717 2.78469 D12 0.90509 0.00069 0.00059 -0.09427 -0.09388 0.81121 D13 -0.20984 -0.00300 0.00138 -0.17281 -0.17130 -0.38114 D14 2.85176 -0.00184 0.00135 -0.11340 -0.11215 2.73961 D15 1.89671 0.00038 0.00130 -0.13289 -0.13177 1.76494 D16 -1.32487 0.00153 0.00126 -0.07347 -0.07262 -1.39749 D17 -2.31023 -0.00357 0.00133 -0.17436 -0.17263 -2.48286 D18 0.75137 -0.00242 0.00129 -0.11495 -0.11348 0.63789 D19 0.07161 0.00093 -0.00012 0.04098 0.04112 0.11273 D20 -3.01878 -0.00226 -0.00021 -0.10537 -0.10676 -3.12554 D21 -0.00026 -0.00080 0.00002 -0.03187 -0.03224 -0.03250 D22 3.13089 -0.00047 0.00002 -0.01622 -0.01643 3.11445 D23 -0.00492 0.00064 -0.00004 0.02632 0.02655 0.02163 D24 -3.11731 0.00009 0.00003 0.00524 0.00545 -3.11186 D25 3.12194 0.00068 -0.00004 0.02348 0.02362 -3.13763 D26 0.00954 0.00013 0.00003 0.00241 0.00252 0.01207 D27 -0.03543 0.00005 0.00006 -0.00254 -0.00241 -0.03783 D28 3.11637 -0.00027 0.00005 -0.01781 -0.01786 3.09851 D29 3.12085 0.00001 0.00005 0.00030 0.00053 3.12138 D30 -0.01054 -0.00031 0.00005 -0.01496 -0.01492 -0.02547 D31 -3.12036 0.00024 -0.00005 0.01504 0.01505 -3.10531 D32 0.00589 0.00027 -0.00005 0.01207 0.01198 0.01787 D33 3.13638 0.00032 -0.00009 0.04365 0.04402 -3.10279 D34 0.07722 -0.00042 -0.00005 -0.01617 -0.01656 0.06067 D35 -0.03385 0.00087 -0.00016 0.06433 0.06472 0.03087 D36 -3.09300 0.00012 -0.00011 0.00451 0.00414 -3.08887 D37 3.10965 -0.00181 0.00016 -0.07710 -0.07593 3.03372 D38 -0.08204 0.00158 0.00026 0.06702 0.06700 -0.01504 D39 -0.11006 -0.00045 0.00013 -0.01808 -0.01792 -0.12798 D40 2.98143 0.00294 0.00023 0.12605 0.12501 3.10645 D41 -0.00440 -0.00052 0.00004 -0.02824 -0.02828 -0.03268 D42 -3.12292 -0.00022 -0.00002 -0.00926 -0.00937 -3.13229 D43 3.12734 -0.00021 0.00004 -0.01346 -0.01337 3.11397 D44 0.00882 0.00010 -0.00002 0.00553 0.00554 0.01436 D45 -0.00259 0.00014 -0.00001 0.00620 0.00616 0.00357 D46 -3.13856 -0.00008 -0.00003 -0.00132 -0.00135 -3.13992 D47 -3.11959 0.00046 -0.00007 0.02643 0.02633 -3.09326 D48 0.02762 0.00024 -0.00009 0.01891 0.01881 0.04644 D49 0.00076 -0.00002 0.00002 0.00048 0.00054 0.00130 D50 3.13787 0.00005 0.00004 0.00077 0.00082 3.13870 D51 -0.00253 -0.00019 0.00000 -0.00946 -0.00947 -0.01200 D52 -3.13936 -0.00027 -0.00001 -0.00977 -0.00978 3.13405 D53 3.13386 0.00001 0.00002 -0.00253 -0.00251 3.13135 D54 -0.00297 -0.00007 0.00001 -0.00284 -0.00282 -0.00579 D55 3.13568 0.00046 0.00002 0.01597 0.01596 -3.13154 D56 0.00105 0.00037 0.00002 0.01265 0.01266 0.01371 D57 -0.00025 0.00023 -0.00001 0.00839 0.00840 0.00815 D58 -3.13488 0.00014 -0.00000 0.00507 0.00510 -3.12978 D59 -3.13439 -0.00015 -0.00002 -0.00256 -0.00257 -3.13696 D60 0.00472 -0.00005 -0.00001 0.00018 0.00017 0.00490 D61 0.00266 -0.00008 -0.00001 -0.00226 -0.00227 0.00039 D62 -3.14141 0.00002 0.00000 0.00048 0.00047 -3.14094 D63 0.00092 0.00006 -0.00001 0.00167 0.00167 0.00259 D64 3.14056 0.00008 0.00000 0.00325 0.00327 -3.13936 D65 -3.13811 -0.00004 -0.00001 -0.00115 -0.00117 -3.13928 D66 0.00153 -0.00002 -0.00000 0.00043 0.00043 0.00196 D67 0.00378 -0.00026 -0.00000 -0.00923 -0.00924 -0.00546 D68 -3.14146 -0.00013 0.00000 -0.00585 -0.00585 3.13587 D69 3.13947 -0.00020 -0.00000 -0.00649 -0.00648 3.13299 D70 -0.00577 -0.00007 0.00000 -0.00311 -0.00308 -0.00886 D71 -0.03072 0.00073 0.00013 0.02300 0.02312 -0.00760 D72 3.11743 0.00064 0.00013 0.01989 0.02002 3.13745 D73 -0.00414 0.00011 0.00001 0.00407 0.00409 -0.00005 D74 3.14127 -0.00003 0.00001 0.00052 0.00054 -3.14138 D75 3.13941 0.00009 0.00000 0.00248 0.00249 -3.14129 D76 0.00163 -0.00005 -0.00000 -0.00107 -0.00107 0.00057 D77 3.13570 0.00023 0.00008 0.02232 0.02239 -3.12509 D78 1.06411 0.00103 0.00026 0.02600 0.02626 1.09037 D79 -1.08826 0.00109 -0.00003 0.02823 0.02820 -1.06007 D80 -3.09687 -0.00015 -0.00001 0.00118 0.00117 -3.09570 D81 1.05265 0.00001 -0.00011 0.00690 0.00679 1.05944 D82 -1.01137 0.00002 -0.00005 0.00751 0.00746 -1.00391 D83 -1.01482 -0.00004 -0.00007 0.00261 0.00254 -1.01228 D84 3.13470 0.00012 -0.00016 0.00833 0.00817 -3.14032 D85 1.07068 0.00013 -0.00010 0.00894 0.00883 1.07952 D86 1.09522 0.00002 -0.00003 0.00384 0.00382 1.09904 D87 -1.03845 0.00018 -0.00012 0.00957 0.00944 -1.02900 D88 -3.10247 0.00019 -0.00006 0.01017 0.01011 -3.09236 D89 1.85292 -0.00006 -0.00001 -0.00574 -0.00575 1.84717 D90 -1.38613 -0.00013 -0.00003 -0.00540 -0.00543 -1.39156 D91 -2.30810 -0.00009 0.00013 -0.01181 -0.01167 -2.31978 D92 0.73603 -0.00017 0.00011 -0.01147 -0.01135 0.72468 D93 -0.24168 -0.00024 -0.00000 -0.01108 -0.01108 -0.25276 D94 2.80245 -0.00031 -0.00002 -0.01074 -0.01076 2.79169 D95 0.11511 -0.00035 0.00006 -0.02123 -0.02116 0.09395 D96 -3.04159 -0.00004 0.00011 -0.00886 -0.00875 -3.05034 D97 -3.12475 -0.00041 0.00003 -0.02090 -0.02085 3.13758 D98 0.00174 -0.00010 0.00009 -0.00853 -0.00845 -0.00671 D99 -3.12624 0.00026 0.00007 0.00907 0.00916 -3.11708 D100 0.03232 -0.00003 0.00001 -0.00475 -0.00476 0.02756 D101 0.08755 0.00022 -0.00020 0.02191 0.02171 0.10925 D102 -3.12430 -0.00016 -0.00009 -0.00277 -0.00285 -3.12715 D103 -3.07024 0.00054 -0.00014 0.03514 0.03500 -3.03524 D104 0.00110 0.00016 -0.00003 0.01046 0.01044 0.01154 Item Value Threshold Converged? Maximum Force 0.008296 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.354134 0.001800 NO RMS Displacement 0.086282 0.001200 NO Predicted change in Energy=-3.399837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.963398 -5.090922 2.396908 2 6 0 6.661908 -6.245956 3.346158 3 8 0 7.403738 -5.568934 1.156323 4 7 0 5.144450 -2.096882 1.299329 5 6 0 3.544888 -3.745020 1.966613 6 6 0 4.526178 -4.583899 2.279416 7 7 0 5.836336 -4.215099 2.121716 8 6 0 6.168821 -2.917208 1.694959 9 1 0 7.712432 -4.449010 2.833487 10 1 0 7.593842 -6.766845 3.543125 11 1 0 6.268457 -5.901327 4.297734 12 1 0 5.982704 -6.965039 2.905292 13 1 0 8.299404 -5.877163 1.232938 14 6 0 3.922266 -2.466310 1.438498 15 8 0 7.323385 -2.611395 1.600774 16 7 0 2.929087 -1.631596 1.072009 17 8 0 2.235150 -4.090138 2.120095 18 1 0 3.223543 -0.747942 0.734485 19 6 0 1.561410 -1.963226 1.205190 20 6 0 1.254727 -3.219476 1.748901 21 6 0 -0.035954 -3.645549 1.933291 22 6 0 0.503985 -1.134037 0.838538 23 6 0 -1.078219 -2.804473 1.568734 24 6 0 -0.809594 -1.571776 1.031370 25 8 0 0.570435 0.101420 0.288598 26 1 0 -1.596067 -0.902296 0.741333 27 6 0 1.731381 0.831231 -0.029430 28 6 0 1.253334 2.159968 -0.597820 29 1 0 2.317805 0.310220 -0.779928 30 1 0 2.325741 1.019757 0.854299 31 7 0 2.355758 2.987276 -1.024345 32 1 0 0.671394 2.674453 0.154098 33 1 0 0.616438 1.971813 -1.454311 34 1 0 2.523418 3.085315 -1.996961 35 1 0 4.310292 -5.561318 2.651654 36 1 0 -0.205125 -4.617412 2.354589 37 1 0 -2.095770 -3.118831 1.707034 38 6 0 3.098805 3.722371 -0.138976 39 7 0 2.889216 3.607445 1.105057 40 7 0 4.033037 4.536620 -0.729301 41 1 0 3.477176 4.210165 1.647720 42 1 0 4.094263 4.652647 -1.713428 43 1 0 4.626127 5.097381 -0.163764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525148 0.000000 3 O 1.400517 2.409160 0.000000 4 N 3.671175 4.868983 4.144874 0.000000 5 C 3.699029 4.227722 4.344417 2.391700 0.000000 6 C 2.492171 2.908902 3.242219 2.743735 1.328342 7 N 1.453638 2.511016 2.285082 2.375262 2.344305 8 C 2.418495 3.748354 2.974357 1.370691 2.764795 9 H 1.078752 2.143699 2.040197 3.805349 4.314568 10 H 2.126028 1.085645 2.677304 5.730855 5.292527 11 H 2.180100 1.085849 3.356756 4.972688 4.183493 12 H 2.175438 1.082942 2.650914 5.194299 4.146394 13 H 1.938534 2.698723 0.950312 4.924293 5.262104 14 C 4.129845 5.042869 4.671889 1.284360 1.434022 15 O 2.628969 4.085823 2.991827 2.259059 3.961816 16 N 5.477039 6.355943 5.960892 2.275082 2.376150 17 O 4.840921 5.074146 5.461685 3.620878 1.363113 18 H 5.967549 6.990805 6.394838 2.414244 3.256361 19 C 6.354852 6.995755 6.865589 3.586767 2.772858 20 C 6.042446 6.399095 6.609194 4.073362 2.359753 21 C 7.162050 7.322544 7.723477 5.443975 3.582378 22 C 7.733658 8.386887 8.208282 4.761651 4.163758 23 C 8.401269 8.655206 8.930617 6.268562 4.734560 24 C 8.641092 9.112054 9.135191 5.983158 4.955722 25 O 8.501491 9.313640 8.921877 5.174526 5.143754 26 H 9.672123 10.175164 10.146242 6.868258 6.000985 27 C 8.266379 9.262358 8.633873 4.689189 5.311787 28 C 9.703021 10.745566 10.031969 6.071304 6.833478 29 H 7.800394 8.881399 8.011256 4.255275 5.049177 30 H 7.824826 8.820561 8.323949 4.225709 5.042486 31 N 9.909218 11.085883 10.170848 6.246994 7.462150 32 H 10.243074 11.209335 10.690292 6.639686 7.263045 33 H 10.246854 11.274925 10.475959 6.681295 7.277412 34 H 10.289332 11.521659 10.423855 6.677612 7.962839 35 H 2.706499 2.545812 3.435911 3.811420 2.086639 36 H 7.184268 7.126815 7.761187 6.007045 3.869649 37 H 9.296967 9.442593 9.825831 7.323346 5.681243 38 C 9.951881 11.144927 10.321754 6.333806 7.771386 39 N 9.691720 10.786345 10.226900 6.137033 7.431752 40 N 10.538015 11.823040 10.818476 7.025235 8.723062 41 H 9.961187 11.061540 10.549414 6.532995 7.961862 42 H 10.957369 12.287056 11.120648 7.465637 9.185060 43 H 10.762036 12.047210 11.100813 7.359805 9.159457 6 7 8 9 10 6 C 0.000000 7 N 1.370181 0.000000 8 C 2.411996 1.406126 0.000000 9 H 3.236882 2.020165 2.454669 0.000000 10 H 3.971496 3.408906 4.501790 2.426934 0.000000 11 H 2.974014 2.786601 3.960976 2.517599 1.753625 12 H 2.860597 2.863142 4.229005 3.054099 1.744098 13 H 4.123698 3.101465 3.676164 2.223941 2.574164 14 C 2.357125 2.681179 2.305665 4.499162 6.033617 15 O 3.489368 2.248235 1.198086 2.246724 4.594959 16 N 3.567159 4.028458 3.540725 5.824175 7.364587 17 O 2.349041 3.603354 4.126775 5.535191 6.156733 18 H 4.335694 4.557662 3.781916 6.184969 7.950797 19 C 4.100212 4.917921 4.730559 6.831218 8.057973 20 C 3.584061 4.703340 4.923677 6.662585 7.482477 21 C 4.670476 5.902854 6.251920 7.841772 8.399276 22 C 5.491422 6.290744 6.000293 8.181111 9.450365 23 C 5.922896 7.078611 7.249015 9.032145 9.736697 24 C 6.253077 7.234943 7.137843 9.173387 10.193890 25 O 6.446974 7.051410 6.513976 8.842567 10.348587 26 H 7.307653 8.253530 8.078537 10.178627 11.255995 27 C 6.516540 6.851536 6.059306 8.476451 10.240233 28 C 8.029305 8.309107 7.429438 9.857606 11.706300 29 H 6.179716 6.424804 5.601042 8.050406 9.829049 30 H 6.186586 6.429180 5.565579 7.927234 9.778234 31 N 8.540975 8.595716 7.536378 9.943600 11.976736 32 H 8.488817 8.832558 7.991409 10.368176 12.187859 33 H 8.497302 8.849474 8.040484 10.486435 12.248375 34 H 9.006403 9.013045 7.934073 10.345296 12.388173 35 H 1.067950 2.102844 3.370566 3.583971 3.609670 36 H 4.732019 6.059318 6.629705 7.933814 8.176587 37 H 6.806192 8.018234 8.267059 9.961883 10.515124 38 C 8.768132 8.695300 7.541375 9.843402 11.991118 39 N 8.435454 8.420886 7.326315 9.547636 11.649188 40 N 9.616623 9.379381 8.123925 10.342773 12.597670 41 H 8.878907 8.762156 7.618834 9.712093 11.875784 42 H 10.071898 9.817335 8.557078 10.798414 13.049261 43 H 9.985305 9.664902 8.370687 10.471026 12.779211 11 12 13 14 15 11 H 0.000000 12 H 1.775397 0.000000 13 H 3.676724 3.057343 0.000000 14 C 5.047691 5.160955 5.552973 0.000000 15 O 4.382935 4.738503 3.428288 3.408078 0.000000 16 N 6.307717 6.413354 6.847703 1.348134 4.533150 17 O 4.928497 4.788084 6.384018 2.438801 5.324144 18 H 6.966034 7.139865 7.233376 1.984096 4.586024 19 C 6.872318 6.888854 7.792319 2.425111 5.811795 20 C 6.231081 6.141682 7.546986 2.789153 6.100846 21 C 7.101037 6.941760 8.657296 4.159678 7.439079 22 C 8.241494 8.263681 9.133529 3.717465 7.019103 23 C 8.426838 8.303814 9.873905 5.013598 8.403883 24 C 8.917003 8.873228 10.077243 4.832850 8.218903 25 O 9.196390 9.277639 9.816934 4.376103 7.394829 26 H 9.974420 9.943709 11.086538 5.777904 9.122296 27 C 9.199823 9.352442 9.472859 4.222389 6.766073 28 C 10.681871 10.858383 10.844088 5.715963 8.027779 29 H 8.942796 8.941013 8.838261 3.899336 6.265732 30 H 8.677768 9.018699 9.132115 3.878511 6.222454 31 N 11.074340 11.298025 10.908737 6.185559 7.931814 32 H 11.047209 11.344553 11.510020 6.216534 8.618703 33 H 11.270212 11.299127 11.307329 6.244500 8.678852 34 H 11.593456 11.705057 11.140928 6.676802 8.272598 35 H 2.580619 2.198119 4.245648 3.346848 4.345702 36 H 6.879790 6.641073 8.670184 4.743607 7.827566 37 H 9.187726 9.027230 10.765352 6.059261 9.433412 38 C 11.061042 11.480644 11.003610 6.439432 7.809635 39 N 10.584385 11.161897 10.919903 6.169998 7.653859 40 N 11.799107 12.218823 11.423622 7.331620 8.206690 41 H 10.819246 11.521473 11.188392 6.694565 7.831296 42 H 12.338863 12.643948 11.714998 7.787411 8.612634 43 H 11.982228 12.520440 11.656945 7.763511 8.355479 16 17 18 19 20 16 N 0.000000 17 O 2.761243 0.000000 18 H 0.990693 3.750615 0.000000 19 C 1.413597 2.411375 2.112147 0.000000 20 C 2.404793 1.362743 3.318698 1.402797 0.000000 21 C 3.686364 2.321738 4.523006 2.431443 1.371639 22 C 2.486603 3.657575 2.748798 1.392888 2.396128 23 C 4.204864 3.596575 4.840501 2.794191 2.376409 24 C 3.739381 4.098529 4.127110 2.409379 2.737003 25 O 3.029904 4.867732 2.821207 2.466766 3.691759 26 H 4.595460 5.171223 4.822086 3.363094 3.809402 27 C 2.951811 5.393897 2.303020 3.059766 4.449482 28 C 4.469053 6.885844 3.756687 4.510708 5.869030 29 H 2.752088 5.270685 2.057550 3.111492 4.470332 30 H 2.727838 5.265119 1.986243 3.099277 4.463013 31 N 5.104644 7.745441 4.218813 5.487193 6.886722 32 H 4.947909 7.215967 4.308491 4.837871 6.133683 33 H 4.971438 7.221071 4.357165 4.842567 6.133307 34 H 5.642021 8.277704 4.758658 6.055328 7.442543 35 H 4.454854 2.598680 5.293879 4.753407 3.954196 36 H 4.514797 2.507578 5.417868 3.389169 2.110035 37 H 5.278666 4.457682 5.904410 3.868105 3.352269 38 C 5.491836 8.178301 4.556555 6.041224 7.426570 39 N 5.239297 7.791720 4.383890 5.727606 7.049322 40 N 6.519994 9.261340 5.542973 7.217978 8.603344 41 H 5.895593 8.405998 5.047885 6.478946 7.755584 42 H 6.971944 9.725661 5.993061 7.661817 9.056545 43 H 7.048845 9.764390 6.077985 7.817845 9.175769 21 22 23 24 25 21 C 0.000000 22 C 2.792438 0.000000 23 C 1.388030 2.413899 0.000000 24 C 2.390087 1.397959 1.371299 0.000000 25 O 4.136725 1.353958 3.577851 2.292547 0.000000 26 H 3.373449 2.115035 2.137999 1.072784 2.430256 27 C 5.197818 2.474298 4.864805 3.654627 1.407680 28 C 6.463189 3.670847 5.897098 4.564630 2.343013 29 H 5.343205 2.827588 5.172089 4.074719 2.058798 30 H 5.339186 2.820971 5.169342 4.071575 2.060209 31 N 7.646062 4.887190 7.215304 5.918647 3.638594 32 H 6.603658 3.873123 5.922919 4.581855 2.578524 33 H 6.592133 3.862138 5.901150 4.557324 2.556994 34 H 8.203767 5.470018 7.770172 6.478291 4.235747 35 H 4.803756 6.113606 6.148899 6.689918 7.185901 36 H 1.072673 3.864601 2.160233 3.375231 5.209336 37 H 2.138099 3.384141 1.073945 2.122298 4.414818 38 C 8.270868 5.592256 7.934954 6.683808 4.436977 39 N 7.864383 5.314322 7.554352 6.364822 4.282005 40 N 9.518087 6.860662 9.235668 7.991467 5.718106 41 H 8.610219 6.168884 8.364389 7.224066 5.213266 42 H 9.960788 7.272437 9.650688 8.386010 6.094189 43 H 10.127758 7.538385 9.898506 8.686373 6.450807 26 27 28 29 30 26 H 0.000000 27 C 3.830287 0.000000 28 C 4.392024 1.522214 0.000000 29 H 4.370678 1.085631 2.141922 0.000000 30 H 4.368939 1.081565 2.135131 1.781630 0.000000 31 N 5.819219 2.455246 1.442810 2.688459 2.720539 32 H 4.275436 2.134179 1.081078 3.028642 2.442368 33 H 4.239874 2.138764 1.083798 2.471909 3.026187 34 H 6.353696 3.095059 2.104038 3.037203 3.526370 35 H 7.761501 7.396194 8.917530 7.086658 7.104892 36 H 4.282453 6.254703 7.535031 6.361755 6.358760 37 H 2.468868 5.767615 6.662925 6.117435 6.115949 38 C 6.648632 3.200084 2.461179 3.558589 2.981333 39 N 6.370857 3.214811 2.769673 3.840752 2.660172 40 N 7.964382 4.417844 3.659578 4.561474 4.217935 41 H 7.259241 4.156660 3.767125 4.737846 3.483392 42 H 8.322445 4.798153 3.940673 4.783712 4.787356 43 H 8.690859 5.157290 4.493610 5.350227 4.791163 31 32 33 34 35 31 N 0.000000 32 H 2.079343 0.000000 33 H 2.059435 1.756048 0.000000 34 H 0.991819 2.868075 2.273968 0.000000 35 H 9.508504 9.343837 9.340855 9.978317 0.000000 36 H 8.706698 7.666925 7.655101 9.258128 4.622574 37 H 8.034991 6.605372 6.577600 8.576007 6.920671 38 C 1.369803 2.660141 3.310092 2.046709 9.769453 39 N 2.281126 2.587186 3.793571 3.166851 9.406256 40 N 2.302343 3.943185 4.333247 2.447897 10.652516 41 H 3.145308 3.530117 4.776677 3.931748 9.858187 42 H 2.504135 4.372292 4.398781 2.237068 11.109712 43 H 3.216786 4.648820 5.245217 3.439536 11.028790 36 37 38 39 40 36 H 0.000000 37 H 2.497922 0.000000 38 C 9.310521 8.785978 0.000000 39 N 8.876066 8.393762 1.266789 0.000000 40 N 10.548398 10.104649 1.372689 2.352990 0.000000 41 H 9.590887 9.207357 1.890342 1.001724 2.462881 42 H 10.998522 10.507708 2.082125 3.238586 0.992833 43 H 11.138236 10.779143 2.055232 2.616616 0.992995 41 42 43 41 H 0.000000 42 H 3.445853 0.000000 43 H 2.321361 1.697682 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -4.980202 -1.530158 0.082039 2 6 0 -6.068780 -0.624991 0.649263 3 8 0 -5.252859 -1.860129 -1.251462 4 7 0 -1.313349 -1.406004 -0.045638 5 6 0 -2.135181 0.833462 0.126439 6 6 0 -3.384102 0.382262 0.159715 7 7 0 -3.642311 -0.961954 0.097989 8 6 0 -2.589142 -1.893257 0.071533 9 1 0 -4.907216 -2.426490 0.677830 10 1 0 -6.995575 -1.190100 0.667381 11 1 0 -5.852199 -0.312736 1.666444 12 1 0 -6.238182 0.243764 0.025299 13 1 0 -5.951109 -2.503911 -1.284364 14 6 0 -1.091715 -0.141624 -0.003195 15 8 0 -2.844951 -3.063587 0.054180 16 7 0 0.173760 0.315229 -0.088766 17 8 0 -1.856086 2.166125 0.191178 18 1 0 0.871722 -0.384938 -0.152704 19 6 0 0.496739 1.690515 -0.038466 20 6 0 -0.565019 2.594941 0.111609 21 6 0 -0.371347 3.951040 0.181456 22 6 0 1.787588 2.206646 -0.124810 23 6 0 0.921871 4.448681 0.100407 24 6 0 1.979841 3.589300 -0.050009 25 8 0 2.945630 1.523227 -0.283179 26 1 0 2.989042 3.947273 -0.115077 27 6 0 3.104407 0.128474 -0.388134 28 6 0 4.600087 -0.117723 -0.527654 29 1 0 2.594880 -0.249874 -1.268946 30 1 0 2.746896 -0.371078 0.502044 31 7 0 4.897606 -1.518185 -0.706228 32 1 0 5.101641 0.259773 0.352499 33 1 0 4.970397 0.422692 -1.391043 34 1 0 5.164855 -1.832519 -1.608157 35 1 0 -4.207074 1.059478 0.227630 36 1 0 -1.224702 4.590600 0.297110 37 1 0 1.094620 5.507227 0.155139 38 6 0 4.930533 -2.394850 0.345786 39 7 0 4.595258 -2.001804 1.502445 40 7 0 5.339826 -3.661251 0.009657 41 1 0 4.681729 -2.724767 2.190412 42 1 0 5.675003 -3.891001 -0.896206 43 1 0 5.382387 -4.367009 0.706890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2856223 0.1179526 0.0862487 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2166.7750490843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.11D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 -0.002308 0.000974 0.003235 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.61563306 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0015 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 0.000762136 0.000149848 -0.001898568 2 6 0.000042617 0.001896641 -0.000800290 3 8 0.000954117 -0.005598965 0.002914246 4 7 0.002293117 0.002252832 0.006354732 5 6 -0.000875337 0.000227285 -0.000703599 6 6 0.002898894 -0.000397416 -0.003325202 7 7 -0.002305020 0.004307686 0.011282056 8 6 0.002678082 -0.006220868 -0.019181727 9 1 0.000566466 -0.002354158 -0.000503863 10 1 -0.000497062 0.000329713 0.000176210 11 1 -0.000245140 0.000088084 -0.001076803 12 1 -0.000630481 0.000140857 -0.000132398 13 1 -0.002335362 0.002971825 -0.000841187 14 6 -0.003656663 0.001654238 -0.000000414 15 8 -0.002324413 0.004540310 0.006165302 16 7 -0.000072740 -0.003769224 0.000663976 17 8 -0.000398875 0.000192933 0.000695276 18 1 0.000292097 -0.000300766 0.000583792 19 6 0.001593374 -0.001068220 0.000677205 20 6 0.001475475 0.001955669 -0.001324043 21 6 -0.001955608 0.000608211 -0.000305250 22 6 -0.000928396 0.001775409 -0.000670350 23 6 0.001062150 -0.001571619 0.000830199 24 6 0.002161097 0.001641654 -0.000829277 25 8 -0.001202445 -0.002110909 0.000340459 26 1 -0.000042770 0.000218522 -0.000157763 27 6 0.000192143 -0.000274784 0.000078815 28 6 -0.000567574 -0.000331522 0.000837657 29 1 0.000026389 -0.000170108 0.000239295 30 1 -0.000367762 0.000915233 -0.000860888 31 7 0.002021250 0.001478761 0.000658813 32 1 0.000297017 0.000012738 -0.000516933 33 1 0.000394564 0.000030269 0.000503606 34 1 0.000238898 -0.000103164 0.000132342 35 1 0.001008737 -0.001527031 0.000475033 36 1 -0.000053237 -0.000312720 0.000100789 37 1 -0.000300444 -0.000237919 0.000102645 38 6 0.000080249 0.002850545 -0.001746975 39 7 0.000015421 -0.000679899 0.001276570 40 7 -0.001316191 -0.002937461 0.000155587 41 1 0.000152056 -0.000024394 -0.000529467 42 1 -0.000282865 0.000226428 0.000766752 43 1 -0.000847962 -0.000474547 -0.000606360 ------------------------------------------------------------------- Cartesian Forces: Max 0.019181727 RMS 0.002618483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007652878 RMS 0.001446569 Search for a local minimum. Step number 7 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.00D-03 DEPred=-3.40D-03 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 7.1352D-01 1.5794D+00 Trust test= 5.89D-01 RLast= 5.26D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00254 0.00575 0.00882 0.00894 Eigenvalues --- 0.00927 0.00958 0.01017 0.01093 0.01178 Eigenvalues --- 0.01243 0.01254 0.01281 0.01460 0.01562 Eigenvalues --- 0.01580 0.01617 0.01730 0.01806 0.01898 Eigenvalues --- 0.01972 0.02055 0.02113 0.02134 0.02190 Eigenvalues --- 0.02274 0.02349 0.02426 0.02568 0.02702 Eigenvalues --- 0.03326 0.03625 0.04283 0.04862 0.05119 Eigenvalues --- 0.05273 0.05478 0.05599 0.05801 0.05960 Eigenvalues --- 0.08855 0.09259 0.10985 0.12746 0.13525 Eigenvalues --- 0.15624 0.15754 0.15954 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16038 0.16056 0.16393 0.18347 0.20616 Eigenvalues --- 0.21824 0.22003 0.22040 0.22114 0.23191 Eigenvalues --- 0.23540 0.23578 0.23755 0.24900 0.24913 Eigenvalues --- 0.24957 0.24976 0.24993 0.24997 0.25349 Eigenvalues --- 0.26095 0.27565 0.28659 0.31512 0.32431 Eigenvalues --- 0.33543 0.33562 0.33579 0.33673 0.33769 Eigenvalues --- 0.33797 0.34107 0.34514 0.34914 0.35070 Eigenvalues --- 0.36191 0.36545 0.36702 0.36829 0.38491 Eigenvalues --- 0.38804 0.38934 0.38948 0.39026 0.39087 Eigenvalues --- 0.39658 0.40565 0.41875 0.42790 0.43395 Eigenvalues --- 0.43939 0.44438 0.45957 0.46228 0.46727 Eigenvalues --- 0.46969 0.49018 0.49420 0.51737 0.56409 Eigenvalues --- 0.56797 0.57403 0.58372 0.58985 0.68856 Eigenvalues --- 0.75773 0.78136 0.91826 RFO step: Lambda=-3.96365032D-03 EMin= 2.33200952D-03 Quartic linear search produced a step of -0.20460. Iteration 1 RMS(Cart)= 0.06803141 RMS(Int)= 0.00316280 Iteration 2 RMS(Cart)= 0.00465739 RMS(Int)= 0.00046705 Iteration 3 RMS(Cart)= 0.00002547 RMS(Int)= 0.00046659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88211 -0.00274 -0.00028 -0.00489 -0.00517 2.87694 R2 2.64659 -0.00137 -0.00082 0.00055 -0.00027 2.64632 R3 2.74698 -0.00005 0.00278 -0.01271 -0.00993 2.73705 R4 2.03855 -0.00121 0.00152 -0.00868 -0.00716 2.03138 R5 2.05157 -0.00055 -0.00008 -0.00073 -0.00081 2.05076 R6 2.05196 -0.00083 -0.00025 -0.00065 -0.00090 2.05106 R7 2.04646 0.00036 0.00047 -0.00156 -0.00109 2.04538 R8 1.79583 -0.00323 0.00032 -0.00627 -0.00595 1.78988 R9 2.59023 -0.00085 0.00123 -0.00573 -0.00426 2.58597 R10 2.42709 0.00212 -0.00034 0.00456 0.00427 2.43136 R11 2.51020 0.00034 -0.00010 0.00129 0.00096 2.51116 R12 2.70991 -0.00092 -0.00032 0.00070 0.00015 2.71006 R13 2.57591 -0.00009 -0.00016 0.00099 0.00081 2.57672 R14 2.58927 -0.00272 0.00065 -0.00794 -0.00733 2.58194 R15 2.01813 0.00136 0.00004 0.00225 0.00229 2.02042 R16 2.65719 0.00234 0.00173 -0.00331 -0.00139 2.65580 R17 2.26406 -0.00157 -0.00046 0.00068 0.00022 2.26427 R18 2.54760 -0.00311 0.00055 -0.00779 -0.00726 2.54034 R19 1.87214 -0.00038 -0.00001 -0.00049 -0.00050 1.87164 R20 2.67131 -0.00170 0.00010 -0.00490 -0.00476 2.66655 R21 2.57521 -0.00015 -0.00021 0.00153 0.00134 2.57655 R22 2.65090 -0.00140 0.00163 -0.00987 -0.00819 2.64271 R23 2.63218 0.00120 -0.00060 0.00464 0.00404 2.63621 R24 2.59202 0.00092 -0.00096 0.00528 0.00431 2.59634 R25 2.62300 -0.00166 0.00081 -0.00658 -0.00577 2.61723 R26 2.02706 0.00033 0.00005 0.00043 0.00048 2.02754 R27 2.64176 -0.00188 0.00163 -0.00929 -0.00766 2.63410 R28 2.55861 -0.00181 0.00125 -0.00841 -0.00716 2.55145 R29 2.59138 0.00106 -0.00103 0.00564 0.00461 2.59599 R30 2.02946 0.00037 0.00003 0.00061 0.00065 2.03011 R31 2.02727 0.00021 -0.00004 0.00046 0.00042 2.02769 R32 2.66013 0.00021 -0.00001 0.00037 0.00036 2.66049 R33 2.87657 -0.00036 0.00014 -0.00105 -0.00091 2.87565 R34 2.05154 -0.00007 0.00029 -0.00161 -0.00132 2.05023 R35 2.04386 -0.00075 -0.00066 0.00179 0.00112 2.04499 R36 2.72652 0.00021 0.00057 -0.00203 -0.00146 2.72505 R37 2.04294 -0.00051 0.00015 -0.00184 -0.00169 2.04125 R38 2.04808 -0.00064 -0.00009 -0.00095 -0.00105 2.04703 R39 1.87427 -0.00010 -0.00005 -0.00007 -0.00012 1.87414 R40 2.58855 -0.00219 0.00104 -0.00724 -0.00620 2.58235 R41 2.39388 0.00077 0.00018 0.00182 0.00200 2.39588 R42 2.59401 -0.00369 0.00117 -0.01075 -0.00958 2.58443 R43 1.89298 -0.00021 0.00006 -0.00024 -0.00019 1.89280 R44 1.87618 -0.00075 -0.00006 -0.00112 -0.00118 1.87500 R45 1.87649 -0.00112 0.00018 -0.00229 -0.00211 1.87438 A1 1.93370 -0.00055 -0.00601 0.02088 0.01487 1.94858 A2 2.00518 -0.00464 -0.00414 -0.00010 -0.00422 2.00096 A3 1.91348 0.00061 -0.00181 0.00730 0.00541 1.91889 A4 1.85639 0.00283 0.00301 -0.00813 -0.00498 1.85140 A5 1.92120 -0.00008 0.00328 -0.00818 -0.00488 1.91632 A6 1.83015 0.00206 0.00643 -0.01453 -0.00806 1.82209 A7 1.88241 0.00051 -0.00023 0.00437 0.00414 1.88655 A8 1.95703 -0.00069 0.00225 -0.01257 -0.01030 1.94672 A9 1.95355 -0.00028 -0.00257 0.00966 0.00708 1.96063 A10 1.88003 0.00022 -0.00162 0.00868 0.00708 1.88711 A11 1.86884 0.00023 0.00246 -0.00747 -0.00502 1.86382 A12 1.91798 0.00008 -0.00023 -0.00229 -0.00252 1.91546 A13 1.91306 0.00016 -0.00021 0.00470 0.00449 1.91755 A14 2.10336 0.00066 0.00133 -0.00091 0.00047 2.10382 A15 2.04367 -0.00072 0.00006 -0.00251 -0.00311 2.04056 A16 2.12163 0.00085 0.00019 0.00226 0.00280 2.12444 A17 2.11775 -0.00012 -0.00025 0.00057 0.00044 2.11819 A18 2.10515 0.00106 0.00133 -0.00119 -0.00049 2.10466 A19 2.10683 0.00080 -0.00079 0.00679 0.00614 2.11298 A20 2.07117 -0.00186 -0.00061 -0.00537 -0.00583 2.06534 A21 2.16206 -0.00765 -0.00501 0.00248 -0.00343 2.15863 A22 2.01557 0.00691 0.00579 -0.01144 -0.00654 2.00903 A23 2.10536 0.00076 -0.00131 0.01073 0.00834 2.11370 A24 2.05251 -0.00131 -0.00038 0.00271 -0.00121 2.05130 A25 2.14687 -0.00198 -0.00270 0.01226 0.00569 2.15256 A26 2.07982 0.00402 0.00366 -0.00302 -0.00314 2.07668 A27 2.14934 0.00001 -0.00057 0.00343 0.00256 2.15190 A28 2.08690 0.00015 0.00067 -0.00229 -0.00138 2.08551 A29 2.04693 -0.00017 -0.00011 -0.00122 -0.00131 2.04562 A30 2.01077 -0.00102 -0.00034 -0.00253 -0.00283 2.00794 A31 2.14350 0.00124 0.00070 0.00129 0.00192 2.14542 A32 2.12812 -0.00021 -0.00025 0.00080 0.00058 2.12871 A33 2.09306 -0.00063 0.00079 -0.00423 -0.00357 2.08949 A34 2.04669 -0.00047 -0.00085 0.00218 0.00133 2.04801 A35 2.17735 0.00073 0.00121 -0.00317 -0.00196 2.17539 A36 2.05914 -0.00026 -0.00036 0.00099 0.00063 2.05977 A37 2.11817 0.00015 -0.00024 0.00119 0.00094 2.11911 A38 2.02852 -0.00049 -0.00005 -0.00152 -0.00156 2.02696 A39 2.13649 0.00035 0.00029 0.00034 0.00063 2.13712 A40 2.07492 -0.00016 0.00016 -0.00129 -0.00113 2.07379 A41 2.07446 0.00008 0.00035 -0.00113 -0.00078 2.07368 A42 2.13380 0.00008 -0.00051 0.00242 0.00191 2.13571 A43 2.08360 -0.00018 -0.00030 -0.00037 -0.00067 2.08293 A44 2.23047 0.00248 0.00203 -0.00210 -0.00007 2.23040 A45 1.96911 -0.00230 -0.00173 0.00247 0.00074 1.96985 A46 2.09501 -0.00016 -0.00034 0.00048 0.00014 2.09515 A47 2.09471 -0.00007 -0.00035 0.00072 0.00036 2.09507 A48 2.09347 0.00023 0.00070 -0.00119 -0.00050 2.09297 A49 2.11718 0.00041 0.00054 -0.00019 0.00036 2.11754 A50 2.04447 -0.00037 -0.00085 0.00097 0.00013 2.04460 A51 2.12154 -0.00004 0.00030 -0.00079 -0.00049 2.12105 A52 2.22096 0.00202 0.00187 0.00061 0.00248 2.22344 A53 1.85242 -0.00069 -0.00001 -0.00273 -0.00274 1.84968 A54 1.93142 0.00000 -0.00066 0.00309 0.00243 1.93385 A55 1.93798 0.00088 0.00113 -0.00127 -0.00014 1.93784 A56 1.90755 0.00054 0.00096 -0.00212 -0.00115 1.90640 A57 1.90236 -0.00088 -0.00149 0.00317 0.00168 1.90404 A58 1.93014 0.00010 0.00006 -0.00024 -0.00019 1.92995 A59 1.95082 0.00052 0.00067 -0.00058 0.00009 1.95092 A60 1.90155 0.00024 0.00041 0.00030 0.00071 1.90226 A61 1.90508 -0.00036 -0.00067 0.00090 0.00022 1.90530 A62 1.92200 -0.00032 0.00034 -0.00276 -0.00242 1.91959 A63 1.89119 -0.00014 -0.00101 0.00343 0.00242 1.89361 A64 1.89224 0.00005 0.00024 -0.00129 -0.00105 1.89120 A65 2.06660 -0.00028 -0.00037 -0.00043 -0.00080 2.06580 A66 2.13071 0.00083 0.00078 0.00034 0.00112 2.13183 A67 2.08184 -0.00055 -0.00041 0.00021 -0.00020 2.08164 A68 2.09013 0.00148 -0.00025 0.00389 0.00363 2.09377 A69 1.99275 -0.00253 0.00097 -0.00978 -0.00882 1.98394 A70 2.20030 0.00105 -0.00074 0.00588 0.00514 2.20543 A71 1.96092 -0.00095 0.00017 -0.00509 -0.00491 1.95600 A72 2.13835 0.00004 0.00008 -0.00060 -0.00070 2.13765 A73 2.09041 -0.00009 0.00019 -0.00043 -0.00042 2.08999 A74 2.05071 0.00001 0.00007 -0.00234 -0.00245 2.04826 D1 1.12736 0.00015 -0.01513 0.06468 0.04962 1.17698 D2 -3.08877 0.00034 -0.01594 0.07076 0.05487 -3.03391 D3 -0.92398 -0.00029 -0.01652 0.06555 0.04908 -0.87490 D4 -3.05174 0.00013 -0.01846 0.06986 0.05138 -3.00035 D5 -0.98468 0.00032 -0.01928 0.07594 0.05663 -0.92805 D6 1.18011 -0.00031 -0.01985 0.07073 0.05084 1.23096 D7 -0.99654 0.00020 -0.01421 0.05642 0.04220 -0.95435 D8 1.07051 0.00039 -0.01503 0.06250 0.04744 1.11796 D9 -3.04788 -0.00024 -0.01560 0.05729 0.04166 -3.00622 D10 -1.30815 -0.00272 0.02327 -0.15345 -0.13017 -1.43833 D11 2.78469 0.00148 0.03011 -0.16102 -0.13094 2.65375 D12 0.81121 -0.00237 0.01921 -0.13596 -0.11674 0.69447 D13 -0.38114 -0.00141 0.03505 -0.19375 -0.15855 -0.53970 D14 2.73961 -0.00023 0.02295 -0.09615 -0.07332 2.66629 D15 1.76494 -0.00304 0.02696 -0.17312 -0.14598 1.61896 D16 -1.39749 -0.00185 0.01486 -0.07552 -0.06074 -1.45823 D17 -2.48286 -0.00092 0.03532 -0.19270 -0.15730 -2.64017 D18 0.63789 0.00026 0.02322 -0.09510 -0.07207 0.56582 D19 0.11273 -0.00420 -0.00841 -0.08665 -0.09491 0.01782 D20 -3.12554 0.00494 0.02184 0.05801 0.08076 -3.04478 D21 -0.03250 0.00173 0.00660 0.01193 0.01877 -0.01374 D22 3.11445 0.00181 0.00336 0.02890 0.03237 -3.13636 D23 0.02163 -0.00065 -0.00543 0.01247 0.00686 0.02849 D24 -3.11186 -0.00102 -0.00112 -0.02215 -0.02336 -3.13523 D25 -3.13763 0.00006 -0.00483 0.03282 0.02782 -3.10981 D26 0.01207 -0.00031 -0.00052 -0.00180 -0.00241 0.00966 D27 -0.03783 0.00071 0.00049 0.02761 0.02794 -0.00990 D28 3.09851 0.00064 0.00365 0.01100 0.01462 3.11313 D29 3.12138 -0.00001 -0.00011 0.00729 0.00704 3.12842 D30 -0.02547 -0.00009 0.00305 -0.00932 -0.00628 -0.03174 D31 -3.10531 -0.00038 -0.00308 -0.00458 -0.00768 -3.11299 D32 0.01787 0.00036 -0.00245 0.01660 0.01417 0.03204 D33 -3.10279 -0.00047 -0.00901 0.01327 0.00456 -3.09823 D34 0.06067 -0.00178 0.00339 -0.08886 -0.08541 -0.02474 D35 0.03087 -0.00010 -0.01324 0.04725 0.03403 0.06490 D36 -3.08887 -0.00140 -0.00085 -0.05488 -0.05594 3.13838 D37 3.03372 0.00320 0.01554 0.03102 0.04619 3.07990 D38 -0.01504 -0.00525 -0.01371 -0.10875 -0.12209 -0.13713 D39 -0.12798 0.00423 0.00367 0.12509 0.12887 0.00089 D40 3.10645 -0.00422 -0.02558 -0.01468 -0.03940 3.06704 D41 -0.03268 -0.00020 0.00579 -0.03264 -0.02673 -0.05941 D42 -3.13229 -0.00024 0.00192 -0.02091 -0.01888 3.13202 D43 3.11397 -0.00013 0.00274 -0.01667 -0.01396 3.10001 D44 0.01436 -0.00016 -0.00113 -0.00494 -0.00611 0.00825 D45 0.00357 0.00014 -0.00126 0.01143 0.01021 0.01378 D46 -3.13992 0.00026 0.00028 0.00811 0.00841 -3.13150 D47 -3.09326 0.00012 -0.00539 0.02401 0.01867 -3.07459 D48 0.04644 0.00023 -0.00385 0.02069 0.01688 0.06332 D49 0.00130 -0.00039 -0.00011 -0.00969 -0.00981 -0.00851 D50 3.13870 -0.00031 -0.00017 -0.00650 -0.00667 3.13203 D51 -0.01200 0.00014 0.00194 -0.00400 -0.00205 -0.01405 D52 3.13405 0.00005 0.00200 -0.00738 -0.00539 3.12866 D53 3.13135 0.00003 0.00051 -0.00091 -0.00037 3.13098 D54 -0.00579 -0.00005 0.00058 -0.00429 -0.00371 -0.00950 D55 -3.13154 -0.00016 -0.00327 0.01029 0.00703 -3.12451 D56 0.01371 -0.00004 -0.00259 0.00988 0.00730 0.02102 D57 0.00815 -0.00005 -0.00172 0.00695 0.00522 0.01337 D58 -3.12978 0.00007 -0.00104 0.00655 0.00550 -3.12429 D59 -3.13696 -0.00000 0.00053 -0.00301 -0.00250 -3.13946 D60 0.00490 -0.00005 -0.00004 -0.00165 -0.00170 0.00320 D61 0.00039 0.00008 0.00046 0.00021 0.00068 0.00107 D62 -3.14094 0.00003 -0.00010 0.00157 0.00148 -3.13946 D63 0.00259 -0.00001 -0.00034 0.00116 0.00082 0.00340 D64 -3.13936 -0.00005 -0.00067 0.00147 0.00080 -3.13856 D65 -3.13928 0.00004 0.00024 -0.00025 -0.00002 -3.13930 D66 0.00196 -0.00000 -0.00009 0.00006 -0.00003 0.00193 D67 -0.00546 0.00011 0.00189 -0.00581 -0.00392 -0.00938 D68 3.13587 0.00007 0.00120 -0.00350 -0.00229 3.13358 D69 3.13299 0.00002 0.00132 -0.00548 -0.00415 3.12884 D70 -0.00886 -0.00002 0.00063 -0.00316 -0.00253 -0.01139 D71 -0.00760 -0.00052 -0.00473 0.00447 -0.00026 -0.00786 D72 3.13745 -0.00041 -0.00410 0.00410 0.00000 3.13745 D73 -0.00005 -0.00009 -0.00084 0.00166 0.00083 0.00078 D74 -3.14138 -0.00004 -0.00011 -0.00076 -0.00087 3.14094 D75 -3.14129 -0.00005 -0.00051 0.00135 0.00085 -3.14045 D76 0.00057 -0.00000 0.00022 -0.00107 -0.00085 -0.00028 D77 -3.12509 0.00014 -0.00458 0.01552 0.01094 -3.11415 D78 1.09037 -0.00010 -0.00537 0.01800 0.01263 1.10300 D79 -1.06007 -0.00085 -0.00577 0.01702 0.01125 -1.04881 D80 -3.09570 0.00019 -0.00024 0.00324 0.00300 -3.09270 D81 1.05944 0.00009 -0.00139 0.00689 0.00550 1.06494 D82 -1.00391 0.00011 -0.00153 0.00775 0.00622 -0.99769 D83 -1.01228 0.00009 -0.00052 0.00424 0.00372 -1.00855 D84 -3.14032 -0.00001 -0.00167 0.00789 0.00622 -3.13410 D85 1.07952 0.00001 -0.00181 0.00875 0.00694 1.08646 D86 1.09904 0.00000 -0.00078 0.00460 0.00382 1.10286 D87 -1.02900 -0.00010 -0.00193 0.00825 0.00632 -1.02269 D88 -3.09236 -0.00008 -0.00207 0.00911 0.00704 -3.08531 D89 1.84717 -0.00030 0.00118 -0.00840 -0.00722 1.83995 D90 -1.39156 -0.00031 0.00111 -0.00688 -0.00577 -1.39733 D91 -2.31978 0.00012 0.00239 -0.01031 -0.00792 -2.32770 D92 0.72468 0.00012 0.00232 -0.00879 -0.00647 0.71821 D93 -0.25276 -0.00008 0.00227 -0.01141 -0.00914 -0.26191 D94 2.79169 -0.00008 0.00220 -0.00990 -0.00770 2.78400 D95 0.09395 0.00032 0.00433 -0.00243 0.00189 0.09584 D96 -3.05034 -0.00019 0.00179 -0.00723 -0.00543 -3.05577 D97 3.13758 0.00033 0.00427 -0.00093 0.00332 3.14090 D98 -0.00671 -0.00017 0.00173 -0.00574 -0.00400 -0.01071 D99 -3.11708 -0.00037 -0.00187 -0.00266 -0.00456 -3.12164 D100 0.02756 0.00021 0.00097 0.00279 0.00379 0.03135 D101 0.10925 0.00058 -0.00444 0.03663 0.03218 0.14143 D102 -3.12715 0.00008 0.00058 -0.00645 -0.00586 -3.13301 D103 -3.03524 0.00004 -0.00716 0.03146 0.02430 -3.01094 D104 0.01154 -0.00046 -0.00214 -0.01161 -0.01374 -0.00220 Item Value Threshold Converged? Maximum Force 0.007653 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.428072 0.001800 NO RMS Displacement 0.068870 0.001200 NO Predicted change in Energy=-2.693760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.948793 -5.102005 2.371553 2 6 0 6.696819 -6.143049 3.453436 3 8 0 7.279503 -5.697972 1.148240 4 7 0 5.140514 -2.117440 1.263438 5 6 0 3.537099 -3.770550 1.922305 6 6 0 4.520485 -4.608155 2.234086 7 7 0 5.826046 -4.227808 2.101312 8 6 0 6.165324 -2.957169 1.605840 9 1 0 7.736788 -4.438121 2.677925 10 1 0 7.637776 -6.638320 3.670220 11 1 0 6.336730 -5.686299 4.369814 12 1 0 6.005836 -6.911568 3.131818 13 1 0 8.200368 -5.919317 1.136535 14 6 0 3.916550 -2.484273 1.414213 15 8 0 7.318776 -2.634007 1.577492 16 7 0 2.926302 -1.644772 1.065267 17 8 0 2.226700 -4.112786 2.080344 18 1 0 3.223141 -0.752768 0.753559 19 6 0 1.560354 -1.976434 1.189042 20 6 0 1.249920 -3.234108 1.715899 21 6 0 -0.044210 -3.658874 1.896072 22 6 0 0.505028 -1.138661 0.827775 23 6 0 -1.080572 -2.811134 1.541873 24 6 0 -0.806360 -1.571615 1.016930 25 8 0 0.576891 0.096929 0.288229 26 1 0 -1.590577 -0.896155 0.733904 27 6 0 1.739332 0.826614 -0.025438 28 6 0 1.260063 2.164915 -0.568499 29 1 0 2.319127 0.318264 -0.788653 30 1 0 2.340527 0.997856 0.857914 31 7 0 2.360148 2.994883 -0.993273 32 1 0 0.689855 2.670941 0.196744 33 1 0 0.611687 1.992026 -1.418873 34 1 0 2.521493 3.101762 -1.965960 35 1 0 4.312861 -5.586165 2.612896 36 1 0 -0.215569 -4.635043 2.307050 37 1 0 -2.099909 -3.122241 1.677005 38 6 0 3.109267 3.718130 -0.108335 39 7 0 2.913572 3.592321 1.137983 40 7 0 4.037728 4.525109 -0.705936 41 1 0 3.512806 4.188677 1.675135 42 1 0 4.071035 4.662465 -1.688023 43 1 0 4.635952 5.084916 -0.146859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522411 0.000000 3 O 1.400372 2.418996 0.000000 4 N 3.661341 4.839804 4.172380 0.000000 5 C 3.689750 4.237564 4.280155 2.395374 0.000000 6 C 2.481826 2.929017 3.158947 2.744131 1.328849 7 N 1.448382 2.500926 2.276460 2.371843 2.341027 8 C 2.408415 3.721012 2.993793 1.368437 2.769351 9 H 1.074962 2.142366 2.033783 3.758586 4.319028 10 H 2.126381 1.085214 2.715327 5.698006 5.300459 11 H 2.170038 1.085372 3.356709 4.880293 4.183101 12 H 2.177542 1.082367 2.651344 5.217594 4.174156 13 H 1.938997 2.771055 0.947165 4.881913 5.194296 14 C 4.118679 5.027421 4.659191 1.286619 1.434102 15 O 2.618861 4.027328 3.094136 2.260596 3.963799 16 N 5.462534 6.336769 5.948586 2.272756 2.372028 17 O 4.833375 5.097971 5.377030 3.624783 1.363542 18 H 5.950988 6.957795 6.408190 2.408034 3.251391 19 C 6.340568 6.990811 6.823502 3.583708 2.768401 20 C 6.032916 6.414802 6.538253 4.072885 2.358297 21 C 7.156172 7.351053 7.638976 5.445880 3.583146 22 C 7.720975 8.383095 8.172120 4.757683 4.161525 23 C 8.390898 8.674304 8.853228 6.265832 4.731606 24 C 8.627923 9.117689 9.078835 5.976956 4.951833 25 O 8.483530 9.295664 8.901995 5.165377 5.137161 26 H 9.658774 10.178737 10.094922 6.861453 5.997292 27 C 8.248186 9.233387 8.639516 4.679391 5.306560 28 C 9.685746 10.712448 10.050167 6.062381 6.827791 29 H 7.797436 8.883021 8.034424 4.254874 5.054813 30 H 7.793300 8.758227 8.325376 4.208259 5.030149 31 N 9.896328 11.049061 10.215276 6.241717 7.460355 32 H 10.213853 11.152402 10.694275 6.623805 7.251011 33 H 10.239703 11.267106 10.496948 6.677782 7.275217 34 H 10.281868 11.500858 10.477224 6.672957 7.961076 35 H 2.690872 2.588413 3.310390 3.812885 2.091693 36 H 7.179854 7.167245 7.658249 6.009582 3.870129 37 H 9.288749 9.469076 9.741014 7.321501 5.679466 38 C 9.934112 11.081497 10.374624 6.329423 7.770898 39 N 9.664161 10.698210 10.265038 6.129958 7.430734 40 N 10.517917 11.755031 10.883863 7.015556 8.716435 41 H 9.930145 10.956498 10.592991 6.525798 7.963100 42 H 10.959312 12.251060 11.210589 7.471414 9.188868 43 H 10.745464 11.969816 11.177492 7.356456 9.160141 6 7 8 9 10 6 C 0.000000 7 N 1.366302 0.000000 8 C 2.413699 1.405391 0.000000 9 H 3.251232 2.006900 2.410826 0.000000 10 H 3.987675 3.399177 4.469972 2.415642 0.000000 11 H 3.003743 2.744830 3.888069 2.525984 1.757411 12 H 2.884077 2.880423 4.241618 3.052893 1.740049 13 H 4.057746 3.070733 3.624358 2.187403 2.693146 14 C 2.355377 2.675480 2.305935 4.473109 6.016078 15 O 3.486948 2.245625 1.198202 2.154185 4.529436 16 N 3.562190 4.019201 3.536364 5.791739 7.342975 17 O 2.351696 3.601244 4.131993 5.551938 6.179463 18 H 4.328865 4.546148 3.773885 6.136613 7.914268 19 C 4.096395 4.908875 4.726660 6.813590 8.051365 20 C 3.585125 4.698608 4.924430 6.667429 7.497515 21 C 4.674594 5.901332 6.255793 7.858909 8.428381 22 C 5.489900 6.283149 5.995942 8.161363 9.444673 23 C 5.922861 7.072575 7.247650 9.037895 9.756373 24 C 6.251186 7.226344 7.132388 9.163031 10.198768 25 O 6.440195 7.038767 6.503399 8.805762 10.327513 26 H 7.305791 8.244757 8.072302 10.164865 11.258637 27 C 6.509760 6.838968 6.047106 8.425858 10.206604 28 C 8.022425 8.297168 7.417889 9.802414 11.667858 29 H 6.184863 6.427841 5.590642 7.999463 9.826679 30 H 6.170366 6.403315 5.552539 7.872859 9.709845 31 N 8.537511 8.588141 7.527395 9.881068 11.933152 32 H 8.474062 8.809119 7.977590 10.312821 12.124396 33 H 8.496187 8.846896 8.030337 10.435402 12.237143 34 H 9.004398 9.010293 7.921232 10.276907 12.361718 35 H 1.069162 2.096802 3.370074 3.611857 3.644177 36 H 4.736693 6.058819 6.634965 7.963436 8.218661 37 H 6.807929 8.013930 8.267187 9.974667 10.543160 38 C 8.763874 8.683395 7.539064 9.782720 11.918092 39 N 8.428014 8.400293 7.327250 9.493304 11.549733 40 N 9.606940 9.364416 8.115138 10.270008 12.519315 41 H 8.871983 8.738988 7.622583 9.657601 11.756683 42 H 10.076177 9.822224 8.561215 10.738711 13.005389 43 H 9.981876 9.653881 8.371742 10.405903 12.689180 11 12 13 14 15 11 H 0.000000 12 H 1.772967 0.000000 13 H 3.739189 3.127569 0.000000 14 C 4.984558 5.188085 5.497975 0.000000 15 O 4.251819 4.736800 3.430001 3.409431 0.000000 16 N 6.235783 6.441529 6.789152 1.344290 4.531532 17 O 4.960843 4.818780 6.311817 2.439545 5.326245 18 H 6.863780 7.164519 7.184198 1.978735 4.581720 19 C 6.833314 6.920422 7.722621 2.420798 5.808848 20 C 6.239563 6.176348 7.473603 2.786429 6.100024 21 C 7.137664 6.979265 8.582515 4.159267 7.440794 22 C 8.199745 8.300239 9.064672 3.713902 7.016075 23 C 8.442760 8.340184 9.795966 5.009428 8.401291 24 C 8.899224 8.910323 10.001898 4.826661 8.213449 25 O 9.125832 9.310127 9.748448 4.368497 7.387369 26 H 9.950253 9.982018 11.011670 5.771776 9.116378 27 C 9.103425 9.383538 9.412904 4.216023 6.758364 28 C 10.573601 10.890236 10.790263 5.709905 8.021405 29 H 8.877256 9.012901 8.786510 3.906224 6.269851 30 H 8.542892 9.009113 9.069876 3.862452 6.204126 31 N 10.951659 11.333366 10.867715 6.183812 7.929769 32 H 10.915364 11.344549 11.449173 6.202421 8.601833 33 H 11.191143 11.361321 11.256445 6.243857 8.681211 34 H 11.485995 11.764131 11.102026 6.676492 8.274601 35 H 2.681946 2.211818 4.171731 3.348975 4.338527 36 H 6.949300 6.675979 8.593455 4.743140 7.829608 37 H 9.219680 9.065240 10.686975 6.055893 9.431855 38 C 10.904752 11.483866 10.970387 6.437364 7.804590 39 N 10.404592 11.129652 10.882163 6.165003 7.639774 40 N 11.632777 12.222905 11.393346 7.324012 8.199529 41 H 10.618427 11.469637 11.155038 6.690243 7.813063 42 H 12.203593 12.685920 11.704855 7.792535 8.628436 43 H 11.803053 12.511672 11.638097 7.761901 8.351808 16 17 18 19 20 16 N 0.000000 17 O 2.758789 0.000000 18 H 0.990428 3.747396 0.000000 19 C 1.411075 2.408825 2.109944 0.000000 20 C 2.399910 1.363450 3.313118 1.398461 0.000000 21 C 3.683855 2.323150 4.519554 2.430046 1.373921 22 C 2.484979 3.657664 2.746372 1.395024 2.394687 23 C 4.200309 3.594760 4.835314 2.792079 2.374949 24 C 3.733692 4.097298 4.120285 2.407247 2.735091 25 O 3.026061 4.863666 2.818005 2.465258 3.686057 26 H 4.590472 5.170225 4.815893 3.361923 3.807724 27 C 2.950641 5.391615 2.302818 3.060077 4.445362 28 C 4.467579 6.881881 3.756911 4.508868 5.862425 29 H 2.767524 5.279573 2.083930 3.122923 4.476084 30 H 2.714702 5.256040 1.963308 3.092687 4.453659 31 N 5.107300 7.744927 4.223869 5.487819 6.882772 32 H 4.937753 7.206163 4.295272 4.831202 6.122998 33 H 4.975409 7.219523 4.367269 4.842506 6.127529 34 H 5.646397 8.277028 4.769224 6.055238 7.437489 35 H 4.455589 2.608931 5.292103 4.757500 3.964642 36 H 4.511663 2.507754 5.413882 3.387041 2.111808 37 H 5.274460 4.456838 5.899323 3.866330 3.351921 38 C 5.492862 8.178782 4.554640 6.042381 7.424191 39 N 5.237613 7.792850 4.373032 5.731041 7.049954 40 N 6.514588 9.255075 5.536214 7.210990 8.593172 41 H 5.894493 8.410264 5.034986 6.485132 7.760158 42 H 6.976551 9.726623 6.000416 7.658721 9.049931 43 H 7.048464 9.765380 6.073330 7.817070 9.172853 21 22 23 24 25 21 C 0.000000 22 C 2.791844 0.000000 23 C 1.384979 2.412722 0.000000 24 C 2.389647 1.393903 1.373741 0.000000 25 O 4.132431 1.350169 3.574303 2.286576 0.000000 26 H 3.372611 2.111677 2.140109 1.073009 2.425441 27 C 5.195462 2.472607 4.862256 3.649463 1.407869 28 C 6.456915 3.665142 5.890102 4.554706 2.340357 29 H 5.348900 2.833094 5.175175 4.074364 2.060109 30 H 5.333842 2.816855 5.165281 4.065755 2.060733 31 N 7.642103 4.883019 7.209394 5.909365 3.635985 32 H 6.594931 3.865931 5.915820 4.572816 2.578113 33 H 6.584203 3.854867 5.890679 4.543515 2.550843 34 H 8.197825 5.463724 7.761579 6.466274 4.229878 35 H 4.817920 6.120992 6.159303 6.698517 7.187427 36 H 1.072927 3.864220 2.158788 3.376097 5.205304 37 H 2.135852 3.382525 1.074288 2.124478 4.411010 38 C 8.269356 5.589882 7.931533 6.676807 4.436585 39 N 7.867846 5.317848 7.557814 6.365437 4.289513 40 N 9.508430 6.849126 9.223346 7.975180 5.707410 41 H 8.618888 6.176186 8.373424 7.229757 5.223553 42 H 9.951164 7.259388 9.634624 8.364778 6.079369 43 H 10.125776 7.533084 9.893334 8.676553 6.445563 26 27 28 29 30 26 H 0.000000 27 C 3.825287 0.000000 28 C 4.380930 1.521730 0.000000 29 H 4.367926 1.084933 2.140142 0.000000 30 H 4.365345 1.082160 2.136372 1.781428 0.000000 31 N 5.807887 2.454284 1.442036 2.684743 2.723123 32 H 4.267678 2.133614 1.080184 3.026653 2.441532 33 H 4.222085 2.138090 1.083244 2.472653 3.026718 34 H 6.338906 3.090907 2.102805 3.029005 3.526108 35 H 7.770289 7.396458 8.917403 7.099843 7.093616 36 H 4.283073 6.252346 7.528990 6.367362 6.353201 37 H 2.470692 5.764679 6.654750 6.119184 6.112575 38 C 6.639994 3.200696 2.458411 3.556155 2.987388 39 N 6.371582 3.222037 2.771942 3.845093 2.671716 40 N 7.946135 4.407332 3.647579 4.545105 4.215167 41 H 7.265394 4.164208 3.768867 4.740803 3.496202 42 H 8.295652 4.786939 3.923348 4.769710 4.786002 43 H 8.678629 5.151532 4.483393 5.338590 4.794017 31 32 33 34 35 31 N 0.000000 32 H 2.076285 0.000000 33 H 2.060091 1.754210 0.000000 34 H 0.991755 2.866670 2.275561 0.000000 35 H 9.510622 9.335082 9.347878 9.982735 0.000000 36 H 8.703001 7.658366 7.647541 9.252474 4.637333 37 H 8.027558 6.598098 6.564521 8.565440 6.933284 38 C 1.366521 2.653909 3.306788 2.043566 9.768502 39 N 2.281547 2.584529 3.794355 3.166834 9.400956 40 N 2.288761 3.932051 4.320017 2.431573 10.645572 41 H 3.142318 3.529620 4.776468 3.927042 9.852259 42 H 2.488100 4.353263 4.378445 2.216782 11.117140 43 H 3.203737 4.638644 5.232465 3.422421 11.026903 36 37 38 39 40 36 H 0.000000 37 H 2.497251 0.000000 38 C 9.309356 8.781436 0.000000 39 N 8.879626 8.397075 1.267845 0.000000 40 N 10.539307 10.091132 1.367619 2.352415 0.000000 41 H 9.599902 9.216945 1.888127 1.001626 2.461347 42 H 10.989961 10.488356 2.076580 3.235929 0.992206 43 H 11.137168 10.772916 2.049477 2.616342 0.991878 41 42 43 41 H 0.000000 42 H 3.441937 0.000000 43 H 2.320423 1.694929 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -4.965393 -1.539623 0.070090 2 6 0 -6.017290 -0.721268 0.805986 3 8 0 -5.294573 -1.709234 -1.280433 4 7 0 -1.309507 -1.409208 -0.081271 5 6 0 -2.138121 0.831018 0.099299 6 6 0 -3.385103 0.373025 0.132743 7 7 0 -3.633985 -0.969736 0.089917 8 6 0 -2.585696 -1.899321 -0.020018 9 1 0 -4.852316 -2.499508 0.540596 10 1 0 -6.930063 -1.306632 0.849375 11 1 0 -5.709874 -0.499337 1.822979 12 1 0 -6.259648 0.197889 0.288367 13 1 0 -5.905530 -2.426784 -1.375176 14 6 0 -1.091883 -0.142660 -0.018966 15 8 0 -2.840266 -3.069360 0.023453 16 7 0 0.169832 0.316173 -0.087254 17 8 0 -1.861575 2.163929 0.177507 18 1 0 0.868863 -0.384099 -0.131097 19 6 0 0.490250 1.689490 -0.037582 20 6 0 -0.568874 2.591411 0.105555 21 6 0 -0.375495 3.949589 0.180507 22 6 0 1.783993 2.205282 -0.116817 23 6 0 0.915976 4.444943 0.110550 24 6 0 1.976058 3.583482 -0.035309 25 8 0 2.938533 1.523074 -0.273622 26 1 0 2.986024 3.941289 -0.092678 27 6 0 3.099477 0.128839 -0.384525 28 6 0 4.597354 -0.111795 -0.503373 29 1 0 2.605563 -0.246431 -1.274638 30 1 0 2.728711 -0.376278 0.497779 31 7 0 4.901658 -1.508953 -0.689970 32 1 0 5.084315 0.256267 0.387804 33 1 0 4.979787 0.439739 -1.353651 34 1 0 5.177481 -1.814630 -1.592222 35 1 0 -4.216112 1.040826 0.213814 36 1 0 -1.230384 4.588241 0.292130 37 1 0 1.089925 5.503389 0.169948 38 6 0 4.928002 -2.392792 0.351909 39 7 0 4.578869 -2.015901 1.511000 40 7 0 5.338775 -3.648019 -0.003130 41 1 0 4.660697 -2.751048 2.186364 42 1 0 5.702246 -3.855095 -0.902841 43 1 0 5.384336 -4.363271 0.682553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2863005 0.1181256 0.0865220 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2168.8306316336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.10D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.003039 -0.000263 -0.000316 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.61720201 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0014 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 -0.000172597 -0.000914654 -0.003418807 2 6 0.000434355 0.000362426 -0.000901443 3 8 0.000647078 -0.006457670 0.002078043 4 7 0.001780399 -0.000308312 -0.001529967 5 6 -0.000087264 0.000446365 0.000049608 6 6 0.000833157 -0.000768661 -0.000761813 7 7 -0.000426938 0.004030720 0.002137251 8 6 -0.002402998 0.004038498 0.012056985 9 1 0.001207346 -0.002130930 0.001658706 10 1 -0.000214544 0.000378885 0.000506798 11 1 0.000214681 -0.000327030 -0.000499437 12 1 -0.001452901 0.000246091 -0.000683298 13 1 0.000459652 0.001215055 -0.000586560 14 6 -0.000830779 -0.002330541 -0.003119767 15 8 -0.000195925 0.002640819 -0.007549735 16 7 0.000122991 -0.000416117 0.000694707 17 8 -0.000343906 0.000660891 -0.000096191 18 1 0.000120536 -0.000096753 -0.000124829 19 6 -0.000051008 0.000848607 0.000630706 20 6 0.000314077 -0.000858812 -0.000005912 21 6 -0.000045570 -0.000083209 -0.000178346 22 6 0.000839627 -0.000492923 0.000198619 23 6 -0.000232642 -0.000018975 0.000260577 24 6 -0.000454079 -0.000225940 -0.000262156 25 8 -0.000316484 0.000748726 -0.000766141 26 1 -0.000005480 0.000016903 -0.000105218 27 6 -0.000218116 0.000135673 0.000607175 28 6 -0.000309357 -0.000138196 0.001178946 29 1 0.000245059 -0.000938966 0.000207215 30 1 -0.000711904 0.001308680 -0.001265122 31 7 -0.000888639 -0.000540129 -0.000710299 32 1 -0.000162752 0.000131823 0.000017400 33 1 0.000338075 -0.000105132 0.000072982 34 1 0.000318244 -0.000215884 0.000117077 35 1 0.000678112 -0.000995403 -0.000208962 36 1 -0.000073011 -0.000121169 -0.000004912 37 1 -0.000093249 -0.000100866 0.000051014 38 6 -0.001011852 0.000830385 0.000338237 39 7 0.000376263 -0.000336982 -0.000008138 40 7 0.002328503 -0.000134857 -0.000229000 41 1 0.000016891 0.000081004 -0.000024255 42 1 -0.000408269 0.000419452 0.000166017 43 1 -0.000164786 0.000517108 0.000012243 ------------------------------------------------------------------- Cartesian Forces: Max 0.012056985 RMS 0.001704552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012412694 RMS 0.001692528 Search for a local minimum. Step number 8 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.57D-03 DEPred=-2.69D-03 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 1.2000D+00 1.4361D+00 Trust test= 5.82D-01 RLast= 4.79D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00254 0.00510 0.00882 0.00896 Eigenvalues --- 0.00928 0.00988 0.01017 0.01093 0.01179 Eigenvalues --- 0.01230 0.01254 0.01285 0.01460 0.01566 Eigenvalues --- 0.01576 0.01621 0.01737 0.01830 0.01893 Eigenvalues --- 0.01971 0.02066 0.02115 0.02135 0.02192 Eigenvalues --- 0.02289 0.02348 0.02471 0.02571 0.02702 Eigenvalues --- 0.03327 0.04274 0.04689 0.04966 0.05198 Eigenvalues --- 0.05474 0.05615 0.05767 0.05961 0.08276 Eigenvalues --- 0.08609 0.09263 0.10964 0.12743 0.13485 Eigenvalues --- 0.15551 0.15771 0.15954 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16018 Eigenvalues --- 0.16024 0.16038 0.16393 0.18554 0.20036 Eigenvalues --- 0.21788 0.22000 0.22022 0.22110 0.23143 Eigenvalues --- 0.23530 0.23609 0.23838 0.24787 0.24909 Eigenvalues --- 0.24934 0.24976 0.24995 0.25000 0.25187 Eigenvalues --- 0.25907 0.27687 0.27791 0.28660 0.31696 Eigenvalues --- 0.33518 0.33544 0.33566 0.33592 0.33764 Eigenvalues --- 0.33796 0.34028 0.34508 0.34840 0.35088 Eigenvalues --- 0.36347 0.36540 0.36792 0.37042 0.38499 Eigenvalues --- 0.38614 0.38833 0.38934 0.38950 0.39071 Eigenvalues --- 0.39471 0.40519 0.41899 0.42789 0.43216 Eigenvalues --- 0.43927 0.43946 0.45868 0.46233 0.46722 Eigenvalues --- 0.46970 0.49021 0.49591 0.52320 0.56430 Eigenvalues --- 0.56974 0.57399 0.58365 0.58971 0.68819 Eigenvalues --- 0.75742 0.77991 0.92261 RFO step: Lambda=-3.18768352D-03 EMin= 2.49618389D-03 Quartic linear search produced a step of -0.22130. Iteration 1 RMS(Cart)= 0.07659137 RMS(Int)= 0.00233386 Iteration 2 RMS(Cart)= 0.00368072 RMS(Int)= 0.00022697 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00022690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87694 -0.00140 0.00114 -0.00895 -0.00781 2.86913 R2 2.64632 0.00119 0.00006 -0.00005 0.00001 2.64633 R3 2.73705 0.00513 0.00220 0.00478 0.00697 2.74402 R4 2.03138 0.00004 0.00158 -0.00438 -0.00280 2.02859 R5 2.05076 -0.00026 0.00018 -0.00157 -0.00139 2.04937 R6 2.05106 -0.00063 0.00020 -0.00270 -0.00250 2.04856 R7 2.04538 0.00096 0.00024 0.00153 0.00177 2.04715 R8 1.78988 0.00017 0.00132 -0.00567 -0.00435 1.78553 R9 2.58597 -0.00034 0.00094 -0.00274 -0.00184 2.58413 R10 2.43136 0.00051 -0.00094 0.00400 0.00294 2.43430 R11 2.51116 0.00017 -0.00021 0.00097 0.00080 2.51196 R12 2.71006 -0.00138 -0.00003 -0.00290 -0.00300 2.70706 R13 2.57672 -0.00004 -0.00018 0.00069 0.00052 2.57724 R14 2.58194 -0.00021 0.00162 -0.00636 -0.00463 2.57731 R15 2.02042 0.00070 -0.00051 0.00340 0.00289 2.02332 R16 2.65580 0.00474 0.00031 0.00849 0.00887 2.66467 R17 2.26427 0.00070 -0.00005 -0.00050 -0.00054 2.26373 R18 2.54034 0.00038 0.00161 -0.00624 -0.00463 2.53571 R19 1.87164 -0.00001 0.00011 -0.00005 0.00006 1.87170 R20 2.66655 0.00041 0.00105 -0.00485 -0.00380 2.66274 R21 2.57655 -0.00038 -0.00030 0.00060 0.00030 2.57685 R22 2.64271 0.00079 0.00181 -0.00493 -0.00312 2.63958 R23 2.63621 0.00113 -0.00089 0.00281 0.00192 2.63813 R24 2.59634 0.00017 -0.00095 0.00299 0.00203 2.59837 R25 2.61723 -0.00014 0.00128 -0.00418 -0.00291 2.61432 R26 2.02754 0.00012 -0.00011 0.00079 0.00069 2.02822 R27 2.63410 0.00082 0.00170 -0.00404 -0.00235 2.63175 R28 2.55145 0.00170 0.00158 -0.00434 -0.00276 2.54869 R29 2.59599 0.00014 -0.00102 0.00319 0.00217 2.59816 R30 2.03011 0.00012 -0.00014 0.00095 0.00081 2.03092 R31 2.02769 0.00004 -0.00009 0.00043 0.00034 2.02803 R32 2.66049 0.00021 -0.00008 0.00062 0.00055 2.66103 R33 2.87565 -0.00002 0.00020 -0.00079 -0.00059 2.87506 R34 2.05023 0.00043 0.00029 0.00012 0.00042 2.05064 R35 2.04499 -0.00122 -0.00025 -0.00229 -0.00254 2.04245 R36 2.72505 0.00089 0.00032 0.00115 0.00148 2.72653 R37 2.04125 0.00016 0.00037 -0.00119 -0.00081 2.04044 R38 2.04703 -0.00024 0.00023 -0.00177 -0.00154 2.04550 R39 1.87414 -0.00009 0.00003 -0.00031 -0.00028 1.87387 R40 2.58235 0.00152 0.00137 -0.00268 -0.00131 2.58104 R41 2.39588 -0.00007 -0.00044 0.00210 0.00166 2.39754 R42 2.58443 0.00169 0.00212 -0.00573 -0.00361 2.58081 R43 1.89280 0.00005 0.00004 -0.00004 -0.00000 1.89280 R44 1.87500 -0.00012 0.00026 -0.00151 -0.00125 1.87375 R45 1.87438 0.00020 0.00047 -0.00170 -0.00123 1.87315 A1 1.94858 -0.00317 -0.00329 -0.01278 -0.01601 1.93257 A2 2.00096 -0.00530 0.00093 -0.03060 -0.02962 1.97134 A3 1.91889 0.00065 -0.00120 -0.00300 -0.00398 1.91491 A4 1.85140 0.00585 0.00110 0.01928 0.01989 1.87130 A5 1.91632 0.00038 0.00108 0.00934 0.01006 1.92638 A6 1.82209 0.00217 0.00178 0.02154 0.02308 1.84517 A7 1.88655 0.00067 -0.00092 0.00790 0.00699 1.89353 A8 1.94672 0.00009 0.00228 -0.00700 -0.00475 1.94198 A9 1.96063 -0.00126 -0.00157 -0.00278 -0.00437 1.95625 A10 1.88711 -0.00034 -0.00157 0.00275 0.00119 1.88830 A11 1.86382 0.00072 0.00111 0.00471 0.00583 1.86965 A12 1.91546 0.00019 0.00056 -0.00457 -0.00406 1.91140 A13 1.91755 0.00009 -0.00099 0.00415 0.00316 1.92072 A14 2.10382 0.00132 -0.00010 0.00474 0.00464 2.10847 A15 2.04056 -0.00012 0.00069 -0.00473 -0.00389 2.03666 A16 2.12444 0.00031 -0.00062 0.00475 0.00407 2.12851 A17 2.11819 -0.00019 -0.00010 -0.00002 -0.00018 2.11801 A18 2.10466 0.00175 0.00011 0.00633 0.00673 2.11139 A19 2.11298 -0.00002 -0.00136 0.00600 0.00451 2.11749 A20 2.06534 -0.00172 0.00129 -0.01226 -0.01109 2.05425 A21 2.15863 -0.01061 0.00076 -0.04050 -0.04022 2.11841 A22 2.00903 0.01241 0.00145 0.03611 0.03670 2.04573 A23 2.11370 -0.00185 -0.00184 -0.00070 -0.00273 2.11097 A24 2.05130 -0.00091 0.00027 -0.00567 -0.00466 2.04664 A25 2.15256 -0.00514 -0.00126 -0.01316 -0.01395 2.13861 A26 2.07668 0.00647 0.00070 0.01986 0.02101 2.09769 A27 2.15190 -0.00021 -0.00057 0.00020 -0.00039 2.15151 A28 2.08551 -0.00001 0.00031 0.00089 0.00120 2.08671 A29 2.04562 0.00022 0.00029 -0.00096 -0.00068 2.04494 A30 2.00794 -0.00029 0.00063 -0.00305 -0.00242 2.00552 A31 2.14542 0.00035 -0.00043 0.00333 0.00288 2.14831 A32 2.12871 -0.00005 -0.00013 -0.00013 -0.00025 2.12846 A33 2.08949 0.00047 0.00079 -0.00169 -0.00091 2.08858 A34 2.04801 -0.00091 -0.00029 -0.00055 -0.00090 2.04711 A35 2.17539 0.00122 0.00043 0.00057 0.00098 2.17638 A36 2.05977 -0.00031 -0.00014 0.00002 -0.00013 2.05964 A37 2.11911 0.00008 -0.00021 0.00016 -0.00007 2.11904 A38 2.02696 -0.00039 0.00035 -0.00143 -0.00108 2.02588 A39 2.13712 0.00031 -0.00014 0.00128 0.00115 2.13827 A40 2.07379 0.00009 0.00025 -0.00077 -0.00053 2.07327 A41 2.07368 0.00001 0.00017 -0.00010 0.00008 2.07375 A42 2.13571 -0.00010 -0.00042 0.00087 0.00045 2.13616 A43 2.08293 -0.00050 0.00015 -0.00137 -0.00122 2.08171 A44 2.23040 0.00221 0.00002 0.00395 0.00396 2.23436 A45 1.96985 -0.00171 -0.00016 -0.00260 -0.00277 1.96708 A46 2.09515 -0.00008 -0.00003 -0.00076 -0.00080 2.09435 A47 2.09507 -0.00004 -0.00008 -0.00037 -0.00045 2.09462 A48 2.09297 0.00012 0.00011 0.00114 0.00125 2.09422 A49 2.11754 0.00049 -0.00008 0.00161 0.00154 2.11907 A50 2.04460 -0.00028 -0.00003 -0.00179 -0.00182 2.04278 A51 2.12105 -0.00021 0.00011 0.00018 0.00028 2.12133 A52 2.22344 0.00223 -0.00055 0.00490 0.00435 2.22779 A53 1.84968 0.00008 0.00061 -0.00260 -0.00200 1.84768 A54 1.93385 -0.00058 -0.00054 -0.00133 -0.00187 1.93198 A55 1.93784 0.00087 0.00003 0.00630 0.00632 1.94416 A56 1.90640 0.00091 0.00025 0.00528 0.00554 1.91194 A57 1.90404 -0.00147 -0.00037 -0.00761 -0.00797 1.89607 A58 1.92995 0.00017 0.00004 -0.00023 -0.00018 1.92977 A59 1.95092 0.00054 -0.00002 0.00323 0.00321 1.95412 A60 1.90226 0.00005 -0.00016 0.00342 0.00326 1.90552 A61 1.90530 -0.00036 -0.00005 -0.00374 -0.00379 1.90151 A62 1.91959 -0.00012 0.00054 -0.00047 0.00005 1.91963 A63 1.89361 -0.00025 -0.00053 -0.00190 -0.00244 1.89117 A64 1.89120 0.00011 0.00023 -0.00071 -0.00048 1.89072 A65 2.06580 -0.00020 0.00018 -0.00180 -0.00162 2.06418 A66 2.13183 0.00064 -0.00025 0.00462 0.00437 2.13620 A67 2.08164 -0.00043 0.00005 -0.00248 -0.00243 2.07921 A68 2.09377 -0.00033 -0.00080 0.00303 0.00218 2.09594 A69 1.98394 0.00103 0.00195 -0.00556 -0.00365 1.98029 A70 2.20543 -0.00070 -0.00114 0.00235 0.00117 2.20661 A71 1.95600 -0.00011 0.00109 -0.00545 -0.00436 1.95164 A72 2.13765 -0.00015 0.00015 -0.00270 -0.00306 2.13459 A73 2.08999 0.00012 0.00009 -0.00128 -0.00171 2.08828 A74 2.04826 -0.00007 0.00054 -0.00397 -0.00396 2.04431 D1 1.17698 -0.00079 -0.01098 0.01682 0.00570 1.18268 D2 -3.03391 -0.00074 -0.01214 0.02104 0.00874 -3.02516 D3 -0.87490 -0.00136 -0.01086 0.00765 -0.00334 -0.87824 D4 -3.00035 0.00062 -0.01137 0.01005 -0.00122 -3.00158 D5 -0.92805 0.00067 -0.01253 0.01427 0.00182 -0.92623 D6 1.23096 0.00004 -0.01125 0.00088 -0.01026 1.22070 D7 -0.95435 0.00042 -0.00934 0.01570 0.00641 -0.94794 D8 1.11796 0.00048 -0.01050 0.01992 0.00945 1.12741 D9 -3.00622 -0.00015 -0.00922 0.00653 -0.00263 -3.00885 D10 -1.43833 -0.00197 0.02881 -0.13202 -0.10331 -1.54163 D11 2.65375 0.00262 0.02898 -0.09898 -0.06982 2.58392 D12 0.69447 -0.00303 0.02583 -0.13797 -0.11222 0.58225 D13 -0.53970 -0.00002 0.03509 -0.12994 -0.09489 -0.63459 D14 2.66629 0.00072 0.01623 -0.04052 -0.02426 2.64203 D15 1.61896 -0.00319 0.03230 -0.15191 -0.11990 1.49906 D16 -1.45823 -0.00245 0.01344 -0.06248 -0.04927 -1.50751 D17 -2.64017 0.00070 0.03481 -0.12360 -0.08856 -2.72872 D18 0.56582 0.00144 0.01595 -0.03417 -0.01793 0.54789 D19 0.01782 0.00152 0.02100 -0.04912 -0.02850 -0.01068 D20 -3.04478 -0.00497 -0.01787 -0.06543 -0.08346 -3.12824 D21 -0.01374 -0.00054 -0.00415 0.01507 0.01114 -0.00260 D22 -3.13636 -0.00102 -0.00716 0.00658 -0.00038 -3.13675 D23 0.02849 0.00026 -0.00152 0.00343 0.00166 0.03015 D24 -3.13523 0.00095 0.00517 0.00729 0.01205 -3.12318 D25 -3.10981 -0.00019 -0.00616 0.00621 0.00003 -3.10978 D26 0.00966 0.00050 0.00053 0.01008 0.01042 0.02008 D27 -0.00990 -0.00038 -0.00618 0.00920 0.00319 -0.00671 D28 3.11313 0.00008 -0.00324 0.01753 0.01447 3.12760 D29 3.12842 0.00007 -0.00156 0.00643 0.00482 3.13323 D30 -0.03174 0.00053 0.00139 0.01476 0.01610 -0.01564 D31 -3.11299 0.00021 0.00170 -0.00177 -0.00024 -3.11323 D32 0.03204 -0.00026 -0.00313 0.00114 -0.00193 0.03011 D33 -3.09823 0.00109 -0.00101 0.05421 0.05182 -3.04641 D34 -0.02474 0.00078 0.01890 -0.03920 -0.02012 -0.04486 D35 0.06490 0.00040 -0.00753 0.05023 0.04161 0.10650 D36 3.13838 0.00009 0.01238 -0.04318 -0.03033 3.10805 D37 3.07990 -0.00276 -0.01022 -0.02689 -0.03865 3.04125 D38 -0.13713 0.00291 0.02702 -0.01280 0.01335 -0.12378 D39 0.00089 -0.00167 -0.02852 0.06167 0.03318 0.03407 D40 3.06704 0.00400 0.00872 0.07576 0.08518 -3.13096 D41 -0.05941 0.00028 0.00592 -0.00556 0.00036 -0.05905 D42 3.13202 0.00010 0.00418 -0.00883 -0.00465 3.12736 D43 3.10001 -0.00016 0.00309 -0.01355 -0.01046 3.08954 D44 0.00825 -0.00034 0.00135 -0.01683 -0.01548 -0.00723 D45 0.01378 -0.00010 -0.00226 0.00339 0.00115 0.01492 D46 -3.13150 0.00032 -0.00186 0.01788 0.01604 -3.11547 D47 -3.07459 -0.00028 -0.00413 -0.00004 -0.00417 -3.07876 D48 0.06332 0.00014 -0.00374 0.01446 0.01072 0.07404 D49 -0.00851 -0.00021 0.00217 -0.01554 -0.01341 -0.02192 D50 3.13203 -0.00023 0.00148 -0.01322 -0.01177 3.12026 D51 -0.01405 0.00039 0.00045 0.01353 0.01399 -0.00006 D52 3.12866 0.00041 0.00119 0.01106 0.01224 3.14090 D53 3.13098 -0.00000 0.00008 0.00002 0.00012 3.13110 D54 -0.00950 0.00002 0.00082 -0.00245 -0.00162 -0.01112 D55 -3.12451 -0.00058 -0.00155 -0.01572 -0.01728 3.14139 D56 0.02102 -0.00040 -0.00162 -0.00881 -0.01042 0.01060 D57 0.01337 -0.00016 -0.00116 -0.00114 -0.00230 0.01107 D58 -3.12429 0.00002 -0.00122 0.00577 0.00457 -3.11972 D59 -3.13946 0.00008 0.00055 0.00039 0.00094 -3.13853 D60 0.00320 0.00001 0.00038 -0.00156 -0.00119 0.00201 D61 0.00107 0.00006 -0.00015 0.00274 0.00259 0.00366 D62 -3.13946 -0.00001 -0.00033 0.00079 0.00047 -3.13899 D63 0.00340 -0.00000 -0.00018 0.00060 0.00041 0.00382 D64 -3.13856 -0.00006 -0.00018 -0.00210 -0.00228 -3.14084 D65 -3.13930 0.00007 0.00000 0.00262 0.00262 -3.13668 D66 0.00193 0.00001 0.00001 -0.00009 -0.00008 0.00185 D67 -0.00938 0.00022 0.00087 0.00445 0.00531 -0.00407 D68 3.13358 0.00014 0.00051 0.00336 0.00386 3.13744 D69 3.12884 0.00007 0.00092 -0.00147 -0.00053 3.12830 D70 -0.01139 -0.00001 0.00056 -0.00255 -0.00198 -0.01337 D71 -0.00786 -0.00099 0.00006 -0.04468 -0.04463 -0.05249 D72 3.13745 -0.00082 -0.00000 -0.03814 -0.03814 3.09932 D73 0.00078 -0.00014 -0.00018 -0.00419 -0.00437 -0.00359 D74 3.14094 -0.00005 0.00019 -0.00305 -0.00286 3.13809 D75 -3.14045 -0.00007 -0.00019 -0.00149 -0.00167 3.14106 D76 -0.00028 0.00001 0.00019 -0.00035 -0.00016 -0.00044 D77 -3.11415 0.00006 -0.00242 -0.01334 -0.01576 -3.12991 D78 1.10300 -0.00077 -0.00279 -0.01741 -0.02021 1.08279 D79 -1.04881 -0.00119 -0.00249 -0.02063 -0.02312 -1.07194 D80 -3.09270 0.00032 -0.00066 0.00795 0.00729 -3.08541 D81 1.06494 0.00008 -0.00122 0.00410 0.00288 1.06782 D82 -0.99769 0.00012 -0.00138 0.00513 0.00376 -0.99393 D83 -1.00855 0.00016 -0.00082 0.00768 0.00686 -1.00169 D84 -3.13410 -0.00008 -0.00138 0.00383 0.00245 -3.13164 D85 1.08646 -0.00005 -0.00154 0.00487 0.00333 1.08980 D86 1.10286 0.00003 -0.00085 0.00596 0.00511 1.10797 D87 -1.02269 -0.00022 -0.00140 0.00211 0.00070 -1.02198 D88 -3.08531 -0.00018 -0.00156 0.00315 0.00159 -3.08373 D89 1.83995 -0.00029 0.00160 -0.01290 -0.01130 1.82865 D90 -1.39733 -0.00021 0.00128 -0.00879 -0.00751 -1.40484 D91 -2.32770 0.00006 0.00175 -0.00673 -0.00498 -2.33268 D92 0.71821 0.00013 0.00143 -0.00262 -0.00119 0.71701 D93 -0.26191 -0.00002 0.00202 -0.00900 -0.00697 -0.26888 D94 2.78400 0.00006 0.00170 -0.00489 -0.00319 2.78081 D95 0.09584 0.00023 -0.00042 0.01591 0.01549 0.11133 D96 -3.05577 -0.00001 0.00120 -0.00210 -0.00090 -3.05667 D97 3.14090 0.00032 -0.00074 0.02009 0.01935 -3.12293 D98 -0.01071 0.00008 0.00088 0.00208 0.00297 -0.00774 D99 -3.12164 -0.00009 0.00101 -0.01004 -0.00905 -3.13069 D100 0.03135 0.00017 -0.00084 0.01049 0.00966 0.04101 D101 0.14143 0.00059 -0.00712 0.05185 0.04468 0.18611 D102 -3.13301 -0.00027 0.00130 -0.02065 -0.01932 3.13086 D103 -3.01094 0.00034 -0.00538 0.03248 0.02706 -2.98388 D104 -0.00220 -0.00053 0.00304 -0.04002 -0.03693 -0.03913 Item Value Threshold Converged? Maximum Force 0.012413 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.323598 0.001800 NO RMS Displacement 0.077013 0.001200 NO Predicted change in Energy=-1.983720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.945558 -5.166068 2.353722 2 6 0 6.658643 -6.128947 3.492016 3 8 0 7.158683 -5.862217 1.157475 4 7 0 5.175336 -2.132540 1.246676 5 6 0 3.570429 -3.771462 1.935500 6 6 0 4.557395 -4.602213 2.256001 7 7 0 5.861853 -4.228691 2.118301 8 6 0 6.203030 -2.970222 1.581471 9 1 0 7.802277 -4.565703 2.594466 10 1 0 7.559941 -6.695553 3.698682 11 1 0 6.378077 -5.598242 4.394678 12 1 0 5.884779 -6.842666 3.236496 13 1 0 8.071717 -6.090558 1.073830 14 6 0 3.949710 -2.494538 1.408521 15 8 0 7.353436 -2.660461 1.456520 16 7 0 2.960714 -1.654702 1.066320 17 8 0 2.259650 -4.110541 2.099432 18 1 0 3.259720 -0.765147 0.749624 19 6 0 1.595868 -1.980077 1.195871 20 6 0 1.283976 -3.234981 1.724086 21 6 0 -0.011245 -3.662487 1.898043 22 6 0 0.540997 -1.145060 0.823154 23 6 0 -1.045758 -2.819918 1.532303 24 6 0 -0.769217 -1.582130 1.001528 25 8 0 0.609266 0.085715 0.275843 26 1 0 -1.552198 -0.910101 0.706479 27 6 0 1.764792 0.843325 0.004376 28 6 0 1.272504 2.153289 -0.592586 29 1 0 2.398303 0.332593 -0.713520 30 1 0 2.314917 1.061098 0.908864 31 7 0 2.363989 3.008239 -0.991891 32 1 0 0.651247 2.661055 0.129967 33 1 0 0.671336 1.937370 -1.466445 34 1 0 2.568350 3.088249 -1.958906 35 1 0 4.358001 -5.581472 2.640288 36 1 0 -0.182964 -4.637890 2.311626 37 1 0 -2.065591 -3.133847 1.660370 38 6 0 3.049245 3.784366 -0.101083 39 7 0 2.816776 3.682231 1.141970 40 7 0 3.974611 4.598849 -0.688850 41 1 0 3.379278 4.313434 1.679024 42 1 0 4.018293 4.729063 -1.670838 43 1 0 4.518279 5.208553 -0.127405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518279 0.000000 3 O 1.400376 2.402347 0.000000 4 N 3.682598 4.817990 4.225176 0.000000 5 C 3.675776 4.185396 4.225180 2.395052 0.000000 6 C 2.455770 2.876438 3.092098 2.738590 1.329274 7 N 1.452073 2.476478 2.296381 2.371684 2.343736 8 C 2.443248 3.719585 3.075171 1.367463 2.774512 9 H 1.073482 2.134767 2.039633 3.825917 4.355869 10 H 2.127372 1.084478 2.704292 5.702611 5.251222 11 H 2.162016 1.084050 3.340436 4.834005 4.155427 12 H 2.171525 1.083304 2.628011 5.162169 4.059692 13 H 1.939340 2.801049 0.944864 4.907628 5.136368 14 C 4.123783 4.988808 4.658519 1.288176 1.432514 15 O 2.692472 4.081223 3.221583 2.250968 3.971762 16 N 5.464986 6.291069 5.944278 2.272753 2.368101 17 O 4.810045 5.036308 5.287360 3.625039 1.363814 18 H 5.960423 6.916918 6.430271 2.405496 3.246656 19 C 6.333273 6.936649 6.783612 3.583074 2.766768 20 C 6.014902 6.355129 6.460310 4.072589 2.358045 21 C 7.132006 7.287769 7.536254 5.446617 3.583527 22 C 7.715539 8.329919 8.133702 4.757267 4.160861 23 C 8.369006 8.610919 8.758363 6.265467 4.730452 24 C 8.613408 9.058101 9.010830 5.975011 4.949546 25 O 8.488074 9.249906 8.891008 5.168381 5.138167 26 H 9.645647 10.119954 10.030269 6.859000 5.994930 27 C 8.274816 9.204673 8.682626 4.693708 5.318443 28 C 9.717883 10.690645 10.097433 6.081390 6.839178 29 H 7.766645 8.808435 8.033524 4.198947 5.023391 30 H 7.893544 8.788480 8.453175 4.300632 5.097443 31 N 9.950035 11.047065 10.309891 6.272357 7.482611 32 H 10.287239 11.164960 10.772588 6.685280 7.291012 33 H 10.218531 11.202663 10.478749 6.649151 7.250430 34 H 10.290406 11.462973 10.530614 6.657985 7.951490 35 H 2.636310 2.513587 3.181410 3.808585 2.095980 36 H 7.148186 7.100997 7.531987 6.010181 3.870417 37 H 9.263448 9.404138 9.632452 7.321529 5.678642 38 C 10.065664 11.145039 10.560682 6.430124 7.842821 39 N 9.839084 10.795456 10.485651 6.275773 7.533607 40 N 10.650699 11.822406 11.089686 7.106307 8.781383 41 H 10.150592 11.094345 10.867372 6.705469 8.091221 42 H 11.076081 12.309464 11.403360 7.545345 9.244739 43 H 10.939855 12.092158 11.453584 7.497430 9.262541 6 7 8 9 10 6 C 0.000000 7 N 1.363851 0.000000 8 C 2.413815 1.410083 0.000000 9 H 3.262691 2.026217 2.475744 0.000000 10 H 3.934297 3.386225 4.494651 2.411282 0.000000 11 H 2.980084 2.706299 3.853735 2.516991 1.756503 12 H 2.782616 2.843194 4.223295 3.045252 1.743968 13 H 3.995392 3.072616 3.672354 2.170280 2.741857 14 C 2.351552 2.677193 2.309468 4.531938 5.993925 15 O 3.496772 2.263210 1.197914 2.264140 4.620812 16 N 3.557043 4.018543 3.536748 5.852340 7.313850 17 O 2.354971 3.604190 4.137495 5.583274 6.110072 18 H 4.321598 4.543183 3.770597 6.203426 7.896744 19 C 4.095133 4.909762 4.728110 6.867390 8.004371 20 C 3.587134 4.701045 4.928239 6.709444 7.433864 21 C 4.678001 5.904437 6.260724 7.896324 8.352524 22 C 5.489664 6.284719 5.997073 8.219765 9.399054 23 C 5.924157 7.074116 7.250513 9.080951 9.683584 24 C 6.250392 7.226518 7.132697 9.214644 10.138867 25 O 6.440917 7.042614 6.506429 8.874182 10.296277 26 H 7.304781 8.244660 8.071758 10.219301 11.200706 27 C 6.520915 6.854191 6.060391 8.509840 10.201292 28 C 8.033788 8.315088 7.435521 9.896468 11.672568 29 H 6.150775 6.389107 5.536381 8.008683 9.772660 30 H 6.238315 6.482696 5.641043 8.038237 9.770312 31 N 8.560304 8.618671 7.556614 9.990071 11.965073 32 H 8.516635 8.864112 8.039928 10.461215 12.166014 33 H 8.469014 8.821121 7.998368 10.470496 12.192571 34 H 8.992494 9.000466 7.902546 10.330061 12.355042 35 H 1.070692 2.089032 3.368064 3.591228 3.551591 36 H 4.740820 6.061735 6.640420 7.990575 8.130836 37 H 6.809906 8.015781 8.270617 10.014867 10.463811 38 C 8.841101 8.777557 7.642108 9.979026 12.025527 39 N 8.538316 8.532784 7.477634 9.746455 11.693280 40 N 9.678395 9.453425 8.210423 10.460411 12.636002 41 H 9.011638 8.906403 7.812472 9.961928 11.948002 42 H 10.138215 9.899376 8.638841 10.904312 13.110945 43 H 10.096201 9.793362 8.523555 10.664394 12.868504 11 12 13 14 15 11 H 0.000000 12 H 1.770118 0.000000 13 H 3.760163 3.166305 0.000000 14 C 4.944399 5.098255 5.480358 0.000000 15 O 4.267863 4.776621 3.525329 3.408106 0.000000 16 N 6.189334 6.338359 6.767513 1.341841 4.523252 17 O 4.943972 4.679636 6.225147 2.438263 5.335047 18 H 6.809507 7.071896 7.184736 1.975101 4.566227 19 C 6.796544 6.797329 7.671217 2.418773 5.803486 20 C 6.218275 6.039054 7.392603 2.784596 6.102460 21 C 7.127677 6.831406 8.479925 4.158473 7.445638 22 C 8.164443 8.175754 9.012910 3.712556 7.007633 23 C 8.427669 8.192626 9.697197 5.007583 8.401049 24 C 8.872793 8.771773 9.924378 4.823526 8.206541 25 O 9.085778 9.197770 9.719635 4.370266 7.376944 26 H 9.923243 9.844031 10.935804 5.768387 9.106955 27 C 9.058198 9.300288 9.433969 4.229281 6.754123 28 C 10.536883 10.810280 10.815140 5.724871 8.021767 29 H 8.781065 8.901825 8.754377 3.860387 6.182296 30 H 8.544412 8.979492 9.182273 3.945219 6.287813 31 N 10.917855 11.283419 10.937709 6.209432 7.938731 32 H 10.917891 11.285437 11.512818 6.252575 8.660116 33 H 11.122280 11.242183 11.210097 6.217312 8.621730 34 H 11.416531 11.688198 11.123625 6.664475 8.222521 35 H 2.675607 2.068122 4.062591 3.348599 4.348131 36 H 6.950442 6.521805 8.472434 4.742209 7.838288 37 H 9.211147 8.913355 10.575972 6.054419 9.433118 38 C 10.923659 11.494064 11.140905 6.520305 7.904934 39 N 10.458975 11.161234 11.096236 6.285464 7.804483 40 N 11.644723 12.246034 11.582605 7.397008 8.289551 41 H 10.705554 11.539576 11.429273 6.837180 8.029859 42 H 12.207059 12.707109 11.875506 7.852870 8.689569 43 H 11.861488 12.586303 11.905452 7.875274 8.512832 16 17 18 19 20 16 N 0.000000 17 O 2.754988 0.000000 18 H 0.990459 3.743499 0.000000 19 C 1.409063 2.407469 2.107984 0.000000 20 C 2.396120 1.363609 3.309565 1.396808 0.000000 21 C 3.681780 2.323418 4.518037 2.430300 1.374998 22 C 2.484733 3.657421 2.746124 1.396039 2.394048 23 C 4.198415 3.593474 4.834440 2.792258 2.374177 24 C 3.731200 4.095399 4.118647 2.406192 2.733059 25 O 3.030382 4.863929 2.823710 2.467252 3.685060 26 H 4.588059 5.168492 4.814294 3.360754 3.805847 27 C 2.966158 5.401383 2.318920 3.069169 4.452097 28 C 4.483616 6.888902 3.777277 4.515291 5.865198 29 H 2.726440 5.260547 2.021846 3.104532 4.462200 30 H 2.795964 5.307198 2.062324 3.138176 4.492630 31 N 5.131796 7.761713 4.251311 5.500874 6.893530 32 H 4.983588 7.233275 4.350513 4.854747 6.140424 33 H 4.955717 7.198295 4.349057 4.825876 6.108030 34 H 5.639284 8.269702 4.760545 6.048658 7.429488 35 H 4.455256 2.619016 5.289406 4.762958 3.974302 36 H 4.509203 2.507885 5.412030 3.387200 2.113118 37 H 5.272998 4.455829 5.899079 3.866940 3.351699 38 C 5.563643 8.233789 4.633149 6.084669 7.464492 39 N 5.339409 7.871113 4.486569 5.792690 7.108879 40 N 6.573850 9.304251 5.599351 7.245196 8.627322 41 H 6.014087 8.508446 5.164306 6.559136 7.833957 42 H 7.025878 9.769665 6.051480 7.687570 9.078987 43 H 7.138295 9.844070 6.167515 7.871972 9.229410 21 22 23 24 25 21 C 0.000000 22 C 2.792453 0.000000 23 C 1.383439 2.413676 0.000000 24 C 2.388754 1.392662 1.374888 0.000000 25 O 4.131051 1.348709 3.572184 2.282223 0.000000 26 H 3.371941 2.109569 2.141464 1.073189 2.418475 27 C 5.200252 2.474216 4.863446 3.646690 1.408158 28 C 6.455578 3.663130 5.884070 4.545676 2.338571 29 H 5.346666 2.827439 5.181081 4.079305 2.059233 30 H 5.357402 2.832185 5.171567 4.062896 2.064300 31 N 7.648009 4.885446 7.208700 5.904421 3.636942 32 H 6.599407 3.870294 5.906559 4.558723 2.579810 33 H 6.568416 3.841956 5.879855 4.533537 2.543235 34 H 8.191629 5.456274 7.756079 6.458789 4.224609 35 H 4.829466 6.128071 6.168826 6.705866 7.194486 36 H 1.073289 3.865169 2.157957 3.376051 5.204276 37 H 2.134546 3.383860 1.074715 2.126613 4.408782 38 C 8.295705 5.607562 7.940627 6.677999 4.446975 39 N 7.906594 5.346359 7.572944 6.371230 4.307924 40 N 9.530411 6.860638 9.229070 7.972815 5.711791 41 H 8.669425 6.211562 8.395664 7.240627 5.245521 42 H 9.969564 7.267524 9.638042 8.360200 6.080437 43 H 10.164368 7.555841 9.908051 8.680177 6.456505 26 27 28 29 30 26 H 0.000000 27 C 3.817050 0.000000 28 C 4.364730 1.521418 0.000000 29 H 4.378029 1.085153 2.144057 0.000000 30 H 4.345246 1.080816 2.129286 1.780394 0.000000 31 N 5.794340 2.457323 1.442819 2.690307 2.721514 32 H 4.235645 2.135391 1.079754 3.030744 2.436051 33 H 4.215897 2.134454 1.082430 2.474797 3.018495 34 H 6.330086 3.088667 2.102427 3.028786 3.521033 35 H 7.777646 7.412880 8.932989 7.075634 7.162105 36 H 4.283423 6.257865 7.528143 6.365544 6.378528 37 H 2.473566 5.764724 6.646239 6.130082 6.111561 38 C 6.622949 3.211022 2.461462 3.565605 2.995900 39 N 6.353511 3.234220 2.780490 3.852018 2.678906 40 N 7.927238 4.412236 3.645740 4.548220 4.221724 41 H 7.249180 4.177639 3.776895 4.746964 3.507662 42 H 8.275396 4.794118 3.916197 4.782236 4.796907 43 H 8.659329 5.162777 4.481750 5.349095 4.809370 31 32 33 34 35 31 N 0.000000 32 H 2.076677 0.000000 33 H 2.058407 1.752900 0.000000 34 H 0.991607 2.867258 2.272818 0.000000 35 H 9.536873 9.379818 9.326829 9.975946 0.000000 36 H 8.709965 7.663560 7.631362 9.246642 4.649595 37 H 8.023770 6.580595 6.556293 8.560785 6.943605 38 C 1.365827 2.658120 3.306064 2.041408 9.846160 39 N 2.283121 2.599321 3.801485 3.167012 9.509812 40 N 2.283851 3.933225 4.312744 2.423330 10.717699 41 H 3.141358 3.545714 4.782532 3.923420 9.989548 42 H 2.481718 4.342414 4.363193 2.208527 11.180713 43 H 3.198387 4.637879 5.224236 3.413548 11.140487 36 37 38 39 40 36 H 0.000000 37 H 2.496110 0.000000 38 C 9.338240 8.782137 0.000000 39 N 8.921376 8.400308 1.268722 0.000000 40 N 10.564357 10.089473 1.365707 2.352163 0.000000 41 H 9.654841 9.225450 1.886165 1.001625 2.458192 42 H 11.011376 10.485035 2.072592 3.232860 0.991546 43 H 11.180474 10.776786 2.046231 2.614590 0.991228 41 42 43 41 H 0.000000 42 H 3.435500 0.000000 43 H 2.315545 1.691768 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -4.993437 -1.554700 0.060404 2 6 0 -5.982620 -0.742722 0.877337 3 8 0 -5.365466 -1.576585 -1.289473 4 7 0 -1.315648 -1.444538 -0.092123 5 6 0 -2.160222 0.786304 0.123083 6 6 0 -3.400694 0.311158 0.172432 7 7 0 -3.640805 -1.030553 0.125008 8 6 0 -2.584344 -1.951221 -0.031821 9 1 0 -4.937035 -2.553882 0.448757 10 1 0 -6.929415 -1.271251 0.895483 11 1 0 -5.642765 -0.622005 1.899633 12 1 0 -6.169192 0.230949 0.440639 13 1 0 -5.953212 -2.298364 -1.451824 14 6 0 -1.108036 -0.175268 -0.019673 15 8 0 -2.811870 -3.126228 -0.082677 16 7 0 0.146829 0.295159 -0.087137 17 8 0 -1.894902 2.121509 0.205672 18 1 0 0.850632 -0.399813 -0.138946 19 6 0 0.457524 1.668456 -0.032536 20 6 0 -0.606962 2.560485 0.116549 21 6 0 -0.426544 3.921977 0.182936 22 6 0 1.746373 2.196097 -0.129421 23 6 0 0.857605 4.428980 0.094544 24 6 0 1.924320 3.575663 -0.061297 25 8 0 2.906354 1.529333 -0.299380 26 1 0 2.930243 3.942149 -0.135749 27 6 0 3.095961 0.135376 -0.361338 28 6 0 4.591682 -0.073104 -0.545914 29 1 0 2.563424 -0.286835 -1.207329 30 1 0 2.791036 -0.345182 0.557492 31 7 0 4.927042 -1.467810 -0.701008 32 1 0 5.114884 0.340048 0.303460 33 1 0 4.913318 0.455629 -1.433972 34 1 0 5.158035 -1.797320 -1.607291 35 1 0 -4.244006 0.964851 0.261270 36 1 0 -1.286940 4.552741 0.300434 37 1 0 1.021299 5.489964 0.144839 38 6 0 5.038797 -2.316306 0.363440 39 7 0 4.728707 -1.919957 1.528088 40 7 0 5.465315 -3.567211 0.019236 41 1 0 4.866850 -2.636421 2.214271 42 1 0 5.816121 -3.777566 -0.884008 43 1 0 5.587303 -4.254602 0.722902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2903712 0.1162283 0.0860049 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2166.5249666743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.09D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.000993 -0.001459 -0.004874 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.61892508 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0014 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 -0.003257982 -0.000602222 -0.003640760 2 6 0.001240583 -0.001670407 0.002103939 3 8 -0.002019346 -0.002290292 0.001149073 4 7 -0.002135461 0.000303635 0.000377366 5 6 0.000780297 -0.000872857 0.000136397 6 6 -0.004140396 -0.002088032 -0.000824004 7 7 0.005984426 0.005989057 0.000228915 8 6 -0.001887731 0.000376371 0.002181763 9 1 0.001229469 0.001823617 -0.000120684 10 1 -0.000001432 -0.000219682 0.000247507 11 1 -0.000035568 -0.000158761 0.000593384 12 1 0.000900186 -0.000048792 0.000016062 13 1 0.002626243 0.000642354 -0.000838299 14 6 0.002002206 -0.001843728 -0.000288056 15 8 0.000725949 -0.003462812 0.000095237 16 7 0.000441436 0.002608058 -0.000359621 17 8 0.000169917 0.000480278 -0.000137511 18 1 -0.000154302 0.000511144 -0.000184121 19 6 -0.001289676 0.000877377 -0.000606753 20 6 -0.000412086 -0.001935724 0.000990287 21 6 0.001046791 -0.000554136 0.000140357 22 6 0.000835471 -0.001673961 0.000886121 23 6 -0.000891029 0.000708366 -0.000487727 24 6 -0.001606330 -0.000721932 0.000632036 25 8 0.000673268 0.002004669 -0.001467354 26 1 -0.000024927 -0.000147099 0.000085234 27 6 -0.000143676 0.000283658 0.000350059 28 6 0.000329013 -0.000079380 -0.000508214 29 1 -0.000216228 0.000431072 -0.000351591 30 1 0.000268489 -0.000822487 0.000545167 31 7 -0.002386279 -0.000842682 -0.000589186 32 1 -0.000145511 -0.000010766 0.000522488 33 1 -0.000274410 0.000119058 -0.000395846 34 1 0.000293009 -0.000319338 -0.000055061 35 1 -0.000875696 0.001718870 -0.000765570 36 1 0.000033323 0.000150193 -0.000067721 37 1 0.000158991 0.000171745 -0.000048541 38 6 -0.000944085 -0.002233672 0.001964794 39 7 0.000137041 0.000329847 -0.001366453 40 7 0.003928053 0.000848834 -0.000358743 41 1 -0.000276385 0.000234572 0.000371116 42 1 -0.000740083 0.000798024 -0.000643023 43 1 0.000054457 0.001187961 0.000487534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989057 RMS 0.001432210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004514369 RMS 0.001053615 Search for a local minimum. Step number 9 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.72D-03 DEPred=-1.98D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.0182D+00 9.8018D-01 Trust test= 8.69D-01 RLast= 3.27D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00254 0.00394 0.00882 0.00897 Eigenvalues --- 0.00928 0.01015 0.01047 0.01092 0.01181 Eigenvalues --- 0.01249 0.01276 0.01300 0.01460 0.01568 Eigenvalues --- 0.01596 0.01644 0.01739 0.01830 0.01893 Eigenvalues --- 0.01977 0.02065 0.02115 0.02137 0.02193 Eigenvalues --- 0.02291 0.02348 0.02464 0.02572 0.02703 Eigenvalues --- 0.03327 0.04253 0.04997 0.05188 0.05343 Eigenvalues --- 0.05471 0.05627 0.05733 0.05979 0.07663 Eigenvalues --- 0.08392 0.09293 0.10939 0.12771 0.13521 Eigenvalues --- 0.15645 0.15752 0.15959 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16035 0.16070 0.16392 0.17623 0.20665 Eigenvalues --- 0.21815 0.22004 0.22030 0.22113 0.23202 Eigenvalues --- 0.23538 0.23555 0.23748 0.24734 0.24910 Eigenvalues --- 0.24956 0.24958 0.24994 0.24998 0.25387 Eigenvalues --- 0.26104 0.27497 0.28659 0.31526 0.33196 Eigenvalues --- 0.33543 0.33563 0.33579 0.33744 0.33795 Eigenvalues --- 0.33891 0.34137 0.34741 0.35068 0.35647 Eigenvalues --- 0.36039 0.36554 0.36810 0.36904 0.38492 Eigenvalues --- 0.38795 0.38934 0.38949 0.39063 0.39195 Eigenvalues --- 0.40146 0.41250 0.41914 0.42834 0.43478 Eigenvalues --- 0.43939 0.45175 0.46182 0.46682 0.46969 Eigenvalues --- 0.49018 0.49412 0.50473 0.51815 0.56450 Eigenvalues --- 0.56932 0.57395 0.58399 0.58954 0.68844 Eigenvalues --- 0.75739 0.77890 0.91994 RFO step: Lambda=-2.00711721D-03 EMin= 2.48978282D-03 Quartic linear search produced a step of -0.01315. Iteration 1 RMS(Cart)= 0.07501583 RMS(Int)= 0.00384008 Iteration 2 RMS(Cart)= 0.00574406 RMS(Int)= 0.00034805 Iteration 3 RMS(Cart)= 0.00003880 RMS(Int)= 0.00034694 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86913 0.00315 0.00010 0.00524 0.00534 2.87447 R2 2.64633 0.00065 -0.00000 0.00303 0.00303 2.64936 R3 2.74402 0.00206 -0.00009 0.00674 0.00665 2.75067 R4 2.02859 0.00197 0.00004 0.00197 0.00201 2.03059 R5 2.04937 0.00016 0.00002 -0.00032 -0.00031 2.04906 R6 2.04856 0.00043 0.00003 -0.00007 -0.00003 2.04852 R7 2.04715 -0.00061 -0.00002 -0.00070 -0.00072 2.04643 R8 1.78553 0.00246 0.00006 0.00235 0.00240 1.78794 R9 2.58413 0.00101 0.00002 -0.00017 -0.00018 2.58395 R10 2.43430 -0.00112 -0.00004 -0.00001 -0.00013 2.43416 R11 2.51196 -0.00055 -0.00001 -0.00051 -0.00049 2.51148 R12 2.70706 0.00040 0.00004 -0.00122 -0.00126 2.70580 R13 2.57724 -0.00010 -0.00001 -0.00013 -0.00013 2.57710 R14 2.57731 0.00428 0.00006 0.00691 0.00705 2.58435 R15 2.02332 -0.00168 -0.00004 -0.00211 -0.00215 2.02116 R16 2.66467 -0.00381 -0.00012 -0.00417 -0.00423 2.66044 R17 2.26373 -0.00021 0.00001 0.00056 0.00057 2.26430 R18 2.53571 0.00244 0.00006 0.00253 0.00258 2.53829 R19 1.87170 0.00047 -0.00000 0.00027 0.00027 1.87196 R20 2.66274 0.00163 0.00005 0.00309 0.00313 2.66588 R21 2.57685 -0.00015 -0.00000 -0.00089 -0.00088 2.57597 R22 2.63958 0.00151 0.00004 0.00227 0.00232 2.64190 R23 2.63813 -0.00017 -0.00003 0.00100 0.00098 2.63911 R24 2.59837 -0.00025 -0.00003 0.00081 0.00078 2.59915 R25 2.61432 0.00117 0.00004 0.00086 0.00090 2.61522 R26 2.02822 -0.00017 -0.00001 -0.00012 -0.00013 2.02809 R27 2.63175 0.00162 0.00003 0.00167 0.00170 2.63345 R28 2.54869 0.00240 0.00004 0.00404 0.00408 2.55277 R29 2.59816 -0.00033 -0.00003 0.00084 0.00081 2.59897 R30 2.03092 -0.00021 -0.00001 -0.00019 -0.00020 2.03072 R31 2.02803 -0.00010 -0.00000 -0.00006 -0.00006 2.02797 R32 2.66103 -0.00013 -0.00001 0.00010 0.00009 2.66112 R33 2.87506 0.00026 0.00001 0.00024 0.00025 2.87531 R34 2.05064 -0.00010 -0.00001 -0.00010 -0.00010 2.05054 R35 2.04245 0.00043 0.00003 -0.00004 -0.00001 2.04244 R36 2.72653 0.00010 -0.00002 0.00078 0.00076 2.72729 R37 2.04044 0.00043 0.00001 0.00069 0.00070 2.04114 R38 2.04550 0.00045 0.00002 0.00045 0.00047 2.04597 R39 1.87387 0.00009 0.00000 0.00012 0.00012 1.87398 R40 2.58104 0.00204 0.00002 0.00293 0.00295 2.58399 R41 2.39754 -0.00100 -0.00002 -0.00129 -0.00132 2.39622 R42 2.58081 0.00411 0.00005 0.00698 0.00703 2.58784 R43 1.89280 0.00019 0.00000 0.00009 0.00009 1.89289 R44 1.87375 0.00071 0.00002 0.00094 0.00095 1.87470 R45 1.87315 0.00104 0.00002 0.00130 0.00131 1.87446 A1 1.93257 -0.00194 0.00021 -0.00774 -0.00771 1.92487 A2 1.97134 0.00421 0.00039 0.00772 0.00808 1.97942 A3 1.91491 -0.00064 0.00005 -0.00962 -0.00959 1.90532 A4 1.87130 0.00016 -0.00026 0.02076 0.02050 1.89180 A5 1.92638 0.00071 -0.00013 0.00012 -0.00003 1.92635 A6 1.84517 -0.00248 -0.00030 -0.01074 -0.01101 1.83416 A7 1.89353 0.00020 -0.00009 0.00467 0.00457 1.89811 A8 1.94198 0.00063 0.00006 -0.00106 -0.00100 1.94097 A9 1.95625 -0.00000 0.00006 -0.00082 -0.00076 1.95549 A10 1.88830 -0.00040 -0.00002 0.00020 0.00018 1.88848 A11 1.86965 -0.00037 -0.00008 -0.00232 -0.00239 1.86725 A12 1.91140 -0.00010 0.00005 -0.00061 -0.00056 1.91084 A13 1.92072 -0.00009 -0.00004 -0.00068 -0.00072 1.92000 A14 2.10847 -0.00031 -0.00006 -0.00041 -0.00066 2.10781 A15 2.03666 0.00048 0.00005 0.00058 0.00061 2.03727 A16 2.12851 -0.00039 -0.00005 0.00005 0.00004 2.12855 A17 2.11801 -0.00008 0.00000 -0.00063 -0.00066 2.11735 A18 2.11139 -0.00059 -0.00009 0.00128 0.00128 2.11267 A19 2.11749 -0.00093 -0.00006 -0.00246 -0.00257 2.11491 A20 2.05425 0.00152 0.00015 0.00124 0.00134 2.05559 A21 2.11841 0.00414 0.00053 -0.00970 -0.00999 2.10842 A22 2.04573 -0.00322 -0.00048 0.00626 0.00484 2.05058 A23 2.11097 -0.00096 0.00004 -0.00551 -0.00613 2.10483 A24 2.04664 0.00157 0.00006 0.00399 0.00397 2.05061 A25 2.13861 0.00296 0.00018 0.00234 0.00240 2.14101 A26 2.09769 -0.00451 -0.00028 -0.00573 -0.00613 2.09156 A27 2.15151 -0.00018 0.00001 -0.00100 -0.00112 2.15039 A28 2.08671 -0.00019 -0.00002 -0.00086 -0.00077 2.08594 A29 2.04494 0.00037 0.00001 0.00190 0.00191 2.04685 A30 2.00552 0.00076 0.00003 0.00226 0.00231 2.00783 A31 2.14831 -0.00093 -0.00004 -0.00210 -0.00221 2.14610 A32 2.12846 0.00018 0.00000 0.00021 0.00023 2.12868 A33 2.08858 0.00068 0.00001 0.00095 0.00093 2.08952 A34 2.04711 -0.00010 0.00001 -0.00068 -0.00069 2.04642 A35 2.17638 -0.00003 -0.00001 0.00034 0.00034 2.17672 A36 2.05964 0.00013 0.00000 0.00032 0.00032 2.05997 A37 2.11904 0.00006 0.00000 0.00036 0.00036 2.11939 A38 2.02588 0.00018 0.00001 0.00034 0.00037 2.02625 A39 2.13827 -0.00023 -0.00002 -0.00071 -0.00073 2.13755 A40 2.07327 0.00016 0.00001 0.00038 0.00038 2.07365 A41 2.07375 -0.00009 -0.00000 -0.00042 -0.00042 2.07333 A42 2.13616 -0.00008 -0.00001 0.00004 0.00004 2.13620 A43 2.08171 -0.00005 0.00002 -0.00010 -0.00009 2.08162 A44 2.23436 -0.00090 -0.00005 -0.00066 -0.00071 2.23364 A45 1.96708 0.00095 0.00004 0.00078 0.00082 1.96790 A46 2.09435 0.00011 0.00001 0.00040 0.00042 2.09477 A47 2.09462 0.00006 0.00001 0.00050 0.00051 2.09512 A48 2.09422 -0.00018 -0.00002 -0.00090 -0.00092 2.09330 A49 2.11907 -0.00013 -0.00002 -0.00031 -0.00033 2.11874 A50 2.04278 0.00021 0.00002 0.00114 0.00116 2.04394 A51 2.12133 -0.00008 -0.00000 -0.00082 -0.00083 2.12050 A52 2.22779 -0.00083 -0.00006 -0.00318 -0.00324 2.22455 A53 1.84768 0.00049 0.00003 0.00149 0.00151 1.84919 A54 1.93198 0.00007 0.00002 -0.00027 -0.00024 1.93173 A55 1.94416 -0.00061 -0.00008 -0.00037 -0.00045 1.94371 A56 1.91194 -0.00057 -0.00007 -0.00110 -0.00117 1.91076 A57 1.89607 0.00064 0.00010 0.00017 0.00027 1.89634 A58 1.92977 -0.00000 0.00000 0.00012 0.00012 1.92989 A59 1.95412 -0.00020 -0.00004 -0.00016 -0.00021 1.95392 A60 1.90552 -0.00025 -0.00004 -0.00027 -0.00032 1.90520 A61 1.90151 0.00029 0.00005 0.00057 0.00062 1.90214 A62 1.91963 0.00020 -0.00000 0.00064 0.00064 1.92028 A63 1.89117 -0.00005 0.00003 -0.00121 -0.00117 1.89000 A64 1.89072 0.00001 0.00001 0.00044 0.00045 1.89117 A65 2.06418 0.00019 0.00002 0.00121 0.00121 2.06539 A66 2.13620 -0.00038 -0.00006 0.00000 -0.00008 2.13613 A67 2.07921 0.00021 0.00003 -0.00023 -0.00022 2.07899 A68 2.09594 -0.00141 -0.00003 -0.00272 -0.00279 2.09315 A69 1.98029 0.00241 0.00005 0.00517 0.00518 1.98547 A70 2.20661 -0.00099 -0.00002 -0.00204 -0.00209 2.20451 A71 1.95164 0.00066 0.00006 0.00100 0.00106 1.95270 A72 2.13459 -0.00028 0.00004 -0.00901 -0.01172 2.12287 A73 2.08828 0.00005 0.00002 -0.00736 -0.01010 2.07819 A74 2.04431 -0.00000 0.00005 -0.00696 -0.00981 2.03449 D1 1.18268 -0.00085 -0.00007 0.00512 0.00509 1.18776 D2 -3.02516 -0.00084 -0.00011 0.00766 0.00759 -3.01757 D3 -0.87824 -0.00051 0.00004 0.00548 0.00557 -0.87267 D4 -3.00158 0.00087 0.00002 0.03156 0.03156 -2.97001 D5 -0.92623 0.00087 -0.00002 0.03411 0.03407 -0.89216 D6 1.22070 0.00120 0.00013 0.03193 0.03205 1.25274 D7 -0.94794 -0.00002 -0.00008 0.01653 0.01642 -0.93152 D8 1.12741 -0.00002 -0.00012 0.01908 0.01893 1.14633 D9 -3.00885 0.00031 0.00003 0.01690 0.01691 -2.99194 D10 -1.54163 0.00113 0.00136 -0.11877 -0.11741 -1.65904 D11 2.58392 -0.00298 0.00092 -0.13721 -0.13627 2.44765 D12 0.58225 -0.00050 0.00148 -0.13602 -0.13456 0.44769 D13 -0.63459 -0.00131 0.00125 -0.17734 -0.17618 -0.81076 D14 2.64203 -0.00084 0.00032 -0.10257 -0.10232 2.53971 D15 1.49906 -0.00097 0.00158 -0.16773 -0.16606 1.33301 D16 -1.50751 -0.00050 0.00065 -0.09296 -0.09220 -1.59971 D17 -2.72872 -0.00132 0.00116 -0.16295 -0.16182 -2.89055 D18 0.54789 -0.00085 0.00024 -0.08818 -0.08797 0.45992 D19 -0.01068 -0.00011 0.00037 -0.04184 -0.04158 -0.05226 D20 -3.12824 -0.00079 0.00110 -0.07026 -0.06942 3.08553 D21 -0.00260 0.00004 -0.00015 0.01300 0.01277 0.01017 D22 -3.13675 -0.00005 0.00001 0.00526 0.00522 -3.13153 D23 0.03015 -0.00003 -0.00002 -0.00100 -0.00103 0.02912 D24 -3.12318 0.00020 -0.00016 0.00587 0.00563 -3.11754 D25 -3.10978 -0.00006 -0.00000 0.00318 0.00320 -3.10658 D26 0.02008 0.00017 -0.00014 0.01005 0.00986 0.02994 D27 -0.00671 -0.00001 -0.00004 0.00970 0.00969 0.00299 D28 3.12760 0.00008 -0.00019 0.01726 0.01708 -3.13850 D29 3.13323 0.00002 -0.00006 0.00554 0.00549 3.13873 D30 -0.01564 0.00011 -0.00021 0.01310 0.01288 -0.00276 D31 -3.11323 0.00003 0.00000 -0.00281 -0.00280 -3.11603 D32 0.03011 -0.00000 0.00003 0.00157 0.00162 0.03172 D33 -3.04641 0.00065 -0.00068 0.04767 0.04667 -2.99974 D34 -0.04486 0.00001 0.00026 -0.02901 -0.02865 -0.07352 D35 0.10650 0.00044 -0.00055 0.04106 0.04025 0.14675 D36 3.10805 -0.00020 0.00040 -0.03561 -0.03508 3.07298 D37 3.04125 0.00002 0.00051 -0.02464 -0.02433 3.01692 D38 -0.12378 0.00079 -0.00018 0.00319 0.00280 -0.12098 D39 0.03407 0.00006 -0.00044 0.05014 0.04968 0.08375 D40 -3.13096 0.00084 -0.00112 0.07798 0.07682 -3.05414 D41 -0.05905 0.00001 -0.00000 -0.00336 -0.00338 -0.06243 D42 3.12736 -0.00009 0.00006 -0.01258 -0.01252 3.11484 D43 3.08954 -0.00008 0.00014 -0.01063 -0.01048 3.07906 D44 -0.00723 -0.00018 0.00020 -0.01984 -0.01963 -0.02686 D45 0.01492 0.00015 -0.00002 0.01193 0.01189 0.02682 D46 -3.11547 0.00005 -0.00021 0.01480 0.01456 -3.10090 D47 -3.07876 0.00003 0.00005 0.00203 0.00208 -3.07668 D48 0.07404 -0.00007 -0.00014 0.00490 0.00475 0.07879 D49 -0.02192 -0.00002 0.00018 -0.01006 -0.00989 -0.03181 D50 3.12026 -0.00002 0.00015 -0.00872 -0.00858 3.11168 D51 -0.00006 -0.00005 -0.00018 0.00378 0.00358 0.00352 D52 3.14090 -0.00005 -0.00016 0.00235 0.00219 -3.14010 D53 3.13110 0.00004 -0.00000 0.00111 0.00109 3.13219 D54 -0.01112 0.00004 0.00002 -0.00032 -0.00030 -0.01142 D55 3.14139 0.00019 0.00023 0.00040 0.00063 -3.14117 D56 0.01060 0.00003 0.00014 -0.00266 -0.00251 0.00808 D57 0.01107 0.00009 0.00003 0.00329 0.00332 0.01440 D58 -3.11972 -0.00007 -0.00006 0.00024 0.00018 -3.11954 D59 -3.13853 -0.00009 -0.00001 -0.00316 -0.00316 3.14150 D60 0.00201 -0.00003 0.00002 -0.00157 -0.00154 0.00047 D61 0.00366 -0.00009 -0.00003 -0.00180 -0.00184 0.00182 D62 -3.13899 -0.00003 -0.00001 -0.00021 -0.00022 -3.13921 D63 0.00382 0.00002 -0.00001 0.00090 0.00090 0.00472 D64 -3.14084 0.00007 0.00003 0.00186 0.00189 -3.13895 D65 -3.13668 -0.00005 -0.00003 -0.00075 -0.00078 -3.13746 D66 0.00185 0.00000 0.00000 0.00021 0.00021 0.00206 D67 -0.00407 -0.00016 -0.00007 -0.00426 -0.00433 -0.00839 D68 3.13744 -0.00008 -0.00005 -0.00188 -0.00193 3.13551 D69 3.12830 -0.00004 0.00001 -0.00166 -0.00165 3.12665 D70 -0.01337 0.00005 0.00003 0.00072 0.00075 -0.01263 D71 -0.05249 0.00048 0.00059 0.00751 0.00810 -0.04439 D72 3.09932 0.00033 0.00050 0.00463 0.00513 3.10445 D73 -0.00359 0.00011 0.00006 0.00212 0.00218 -0.00141 D74 3.13809 0.00003 0.00004 -0.00036 -0.00032 3.13777 D75 3.14106 0.00006 0.00002 0.00117 0.00119 -3.14093 D76 -0.00044 -0.00003 0.00000 -0.00131 -0.00131 -0.00175 D77 -3.12991 0.00027 0.00021 0.02431 0.02452 -3.10539 D78 1.08279 0.00062 0.00027 0.02489 0.02516 1.10795 D79 -1.07194 0.00100 0.00030 0.02520 0.02550 -1.04644 D80 -3.08541 -0.00008 -0.00010 0.00271 0.00262 -3.08280 D81 1.06782 -0.00003 -0.00004 0.00219 0.00215 1.06997 D82 -0.99393 -0.00007 -0.00005 0.00148 0.00143 -0.99249 D83 -1.00169 -0.00001 -0.00009 0.00266 0.00257 -0.99912 D84 -3.13164 0.00004 -0.00003 0.00214 0.00211 -3.12954 D85 1.08980 -0.00001 -0.00004 0.00143 0.00139 1.09118 D86 1.10797 0.00004 -0.00007 0.00224 0.00217 1.11014 D87 -1.02198 0.00009 -0.00001 0.00172 0.00171 -1.02027 D88 -3.08373 0.00004 -0.00002 0.00101 0.00099 -3.08274 D89 1.82865 0.00005 0.00015 -0.01446 -0.01431 1.81434 D90 -1.40484 0.00022 0.00010 -0.00194 -0.00184 -1.40668 D91 -2.33268 -0.00025 0.00007 -0.01447 -0.01440 -2.34708 D92 0.71701 -0.00009 0.00002 -0.00195 -0.00193 0.71508 D93 -0.26888 -0.00015 0.00009 -0.01428 -0.01419 -0.28306 D94 2.78081 0.00002 0.00004 -0.00176 -0.00171 2.77910 D95 0.11133 -0.00025 -0.00020 -0.00358 -0.00379 0.10754 D96 -3.05667 0.00024 0.00001 0.01216 0.01218 -3.04449 D97 -3.12293 -0.00008 -0.00025 0.00911 0.00885 -3.11408 D98 -0.00774 0.00041 -0.00004 0.02485 0.02482 0.01708 D99 -3.13069 0.00060 0.00012 0.01674 0.01683 -3.11385 D100 0.04101 -0.00001 -0.00013 -0.00132 -0.00142 0.03959 D101 0.18611 0.00056 -0.00059 0.07299 0.07199 0.25810 D102 3.13086 -0.00088 0.00025 -0.06971 -0.06906 3.06180 D103 -2.98388 0.00108 -0.00036 0.08991 0.08917 -2.89471 D104 -0.03913 -0.00036 0.00049 -0.05278 -0.05189 -0.09102 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.451139 0.001800 NO RMS Displacement 0.076479 0.001200 NO Predicted change in Energy=-1.214147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.925796 -5.191459 2.332804 2 6 0 6.752173 -6.041022 3.582548 3 8 0 7.002222 -6.008709 1.196226 4 7 0 5.165996 -2.142406 1.236329 5 6 0 3.558374 -3.774629 1.929922 6 6 0 4.543472 -4.601879 2.263873 7 7 0 5.852650 -4.228237 2.134549 8 6 0 6.190540 -2.987904 1.560584 9 1 0 7.817965 -4.600366 2.429175 10 1 0 7.664494 -6.601908 3.752310 11 1 0 6.567258 -5.423416 4.454039 12 1 0 5.952248 -6.763048 3.475229 13 1 0 7.907497 -6.178954 0.980206 14 6 0 3.939442 -2.500641 1.398952 15 8 0 7.341159 -2.712232 1.371380 16 7 0 2.952545 -1.654401 1.061148 17 8 0 2.246794 -4.112711 2.088842 18 1 0 3.252662 -0.763120 0.749965 19 6 0 1.585713 -1.983066 1.178971 20 6 0 1.272609 -3.240712 1.703174 21 6 0 -0.023528 -3.672129 1.863380 22 6 0 0.531664 -1.150801 0.795979 23 6 0 -1.057307 -2.831244 1.489974 24 6 0 -0.779780 -1.591100 0.964124 25 8 0 0.602675 0.082602 0.249612 26 1 0 -1.562749 -0.921563 0.663554 27 6 0 1.762226 0.836385 -0.015523 28 6 0 1.278058 2.163810 -0.580001 29 1 0 2.384726 0.336256 -0.750239 30 1 0 2.322060 1.028888 0.888733 31 7 0 2.375111 3.015303 -0.972828 32 1 0 0.669203 2.662633 0.159691 33 1 0 0.666444 1.973281 -1.452825 34 1 0 2.579261 3.104299 -1.939168 35 1 0 4.339645 -5.579535 2.646741 36 1 0 -0.196316 -4.648536 2.273954 37 1 0 -2.077492 -3.147292 1.608793 38 6 0 3.077252 3.767617 -0.072401 39 7 0 2.849666 3.644206 1.168914 40 7 0 3.999699 4.599514 -0.648916 41 1 0 3.411267 4.268269 1.715263 42 1 0 3.985341 4.798440 -1.620711 43 1 0 4.505264 5.230518 -0.074329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521105 0.000000 3 O 1.401980 2.399604 0.000000 4 N 3.687258 4.818704 4.280377 0.000000 5 C 3.675493 4.250654 4.170073 2.393673 0.000000 6 C 2.455162 2.947609 3.027291 2.737223 1.329016 7 N 1.455590 2.488379 2.317767 2.372548 2.347623 8 C 2.447974 3.704767 3.149102 1.367369 2.771939 9 H 1.074543 2.131120 2.041820 3.807543 4.367517 10 H 2.133082 1.084316 2.706298 5.697351 5.307996 11 H 2.163791 1.084033 3.338429 4.804396 4.259465 12 H 2.173205 1.082922 2.620176 5.194342 4.129073 13 H 1.941239 2.850611 0.946135 4.886220 5.059408 14 C 4.126850 5.021339 4.661358 1.288104 1.431848 15 O 2.691362 4.039432 3.318482 2.252614 3.968642 16 N 5.469425 6.327485 5.947951 2.273368 2.370056 17 O 4.807938 5.123278 5.196697 3.623620 1.363744 18 H 5.967200 6.937316 6.463324 2.408283 3.248838 19 C 6.335740 6.995463 6.748679 3.584286 2.768577 20 C 6.013349 6.434237 6.383359 4.072184 2.358221 21 C 7.128943 7.380876 7.434101 5.446504 3.583987 22 C 7.718399 8.388919 8.101086 4.759646 4.163086 23 C 8.367252 8.698823 8.668251 6.266445 4.731600 24 C 8.614625 9.131718 8.951463 5.977482 4.951782 25 O 8.493366 9.296427 8.885626 5.171863 5.141774 26 H 9.647477 10.191532 9.976048 6.862547 5.997465 27 C 8.277197 9.227373 8.705240 4.693185 5.317176 28 C 9.720152 10.705700 10.134648 6.079360 6.838466 29 H 7.789872 8.861000 8.085084 4.222047 5.045800 30 H 7.872257 8.767335 8.457318 4.273862 5.068167 31 N 9.949215 11.042063 10.370523 6.266688 7.478587 32 H 10.273954 11.156706 10.787665 6.668486 7.274571 33 H 10.239335 11.252561 10.529564 6.664563 7.269437 34 H 10.293770 11.469064 10.603782 6.656042 7.952872 35 H 2.633882 2.628497 3.062270 3.806044 2.093298 36 H 7.143018 7.206451 7.404763 6.009305 3.870371 37 H 9.260778 9.499072 9.528858 7.322339 5.679760 38 C 10.042975 11.093832 10.610908 6.403437 7.818329 39 N 9.799921 10.717221 10.508246 6.233363 7.491363 40 N 10.644992 11.777199 11.178287 7.097034 8.773338 41 H 10.110377 10.996813 10.898653 6.663724 8.047108 42 H 11.138879 12.337876 11.568542 7.598155 9.289069 43 H 10.966807 12.061051 11.583149 7.517606 9.273958 6 7 8 9 10 6 C 0.000000 7 N 1.367582 0.000000 8 C 2.410884 1.407847 0.000000 9 H 3.278663 2.021818 2.450101 0.000000 10 H 3.994538 3.396210 4.476296 2.404248 0.000000 11 H 3.093131 2.705393 3.800752 2.518284 1.756472 12 H 2.850032 2.869252 4.239618 3.041763 1.741989 13 H 3.930856 3.059444 3.669820 2.144636 2.814694 14 C 2.351200 2.680682 2.308894 4.529144 6.019526 15 O 3.492043 2.257512 1.198214 2.216151 4.571975 16 N 3.558823 4.023361 3.537270 5.850001 7.343203 17 O 2.354708 3.607995 4.134898 5.602819 6.189886 18 H 4.323676 4.547972 3.773313 6.195659 7.910106 19 C 4.096771 4.915351 4.728611 6.874172 8.056510 20 C 3.586879 4.705111 4.926489 6.724390 7.506849 21 C 4.677855 5.908660 6.258953 7.916487 8.441407 22 C 5.491745 6.290889 5.998538 8.225389 9.451546 23 C 5.924761 7.079164 7.249884 9.098480 9.767593 24 C 6.252292 7.232808 7.133876 9.226227 10.207249 25 O 6.444493 7.049721 6.509293 8.873618 10.335417 26 H 7.306962 8.251428 8.073904 10.229800 11.267154 27 C 6.519639 6.856003 6.059642 8.497457 10.215749 28 C 8.032751 8.315885 7.433353 9.878239 11.678754 29 H 6.174968 6.417406 5.556453 7.999938 9.812595 30 H 6.207351 6.454028 5.617040 8.016634 9.745292 31 N 8.555670 8.614984 7.550773 9.959754 11.949697 32 H 8.497687 8.846032 8.023480 10.440618 12.152067 33 H 8.489872 8.844480 8.013091 10.460737 12.231108 34 H 8.994935 9.004240 7.899654 10.290204 12.347590 35 H 1.069554 2.092255 3.364833 3.620058 3.649952 36 H 4.740029 6.065153 6.637660 8.015929 8.233683 37 H 6.810442 8.020725 8.269709 10.035165 10.556293 38 C 8.812289 8.746837 7.615529 9.937575 11.966548 39 N 8.489160 8.480904 7.436379 9.707998 11.612035 40 N 9.666730 9.439825 8.200646 10.425526 12.580675 41 H 8.958928 8.850242 7.771765 9.928814 11.849061 42 H 10.186633 9.953377 8.695441 10.928318 13.129107 43 H 10.106665 9.806255 8.547254 10.671823 12.830830 11 12 13 14 15 11 H 0.000000 12 H 1.769441 0.000000 13 H 3.799289 3.223245 0.000000 14 C 4.978111 5.150769 5.426859 0.000000 15 O 4.177587 4.771202 3.534391 3.408402 0.000000 16 N 6.227627 6.397208 6.710416 1.343205 4.524951 17 O 5.096912 4.762010 6.127152 2.437166 5.331852 18 H 6.813594 7.121373 7.145051 1.977834 4.571761 19 C 6.883159 6.869327 7.590121 2.419983 5.804641 20 C 6.353327 6.119317 7.292303 2.784288 6.100547 21 C 7.294998 6.918217 8.364528 4.158511 7.443258 22 C 8.250154 8.249753 8.928560 3.714647 7.009877 23 C 8.581319 8.278536 9.583044 5.008501 8.400146 24 C 8.991392 8.852959 9.824329 4.825702 8.208071 25 O 9.141646 9.267440 9.648900 4.373573 7.380828 26 H 10.036508 9.924900 10.836328 5.771344 9.109725 27 C 9.069202 9.353769 9.379275 4.228090 6.755788 28 C 10.530109 10.861939 10.769652 5.723314 8.021525 29 H 8.817704 8.998994 8.714551 3.883832 6.193607 30 H 8.506781 8.976774 9.119125 3.915842 6.278556 31 N 10.873682 11.322423 10.906695 6.204685 7.934834 32 H 10.890944 11.302513 11.455994 6.236155 8.652881 33 H 11.154451 11.337940 11.171903 6.233869 8.630294 34 H 11.379769 11.749777 11.094666 6.663969 8.213856 35 H 2.872797 2.165082 3.983242 3.346152 4.342472 36 H 7.148367 6.612039 8.347919 4.741686 7.834376 37 H 9.381252 9.001888 10.454000 6.055221 9.431682 38 C 10.823303 11.478074 11.107364 6.496100 7.890111 39 N 10.336068 11.102073 11.050418 6.244972 7.785808 40 N 11.536535 12.244543 11.580168 7.389830 8.289064 41 H 10.554143 11.456178 11.397406 6.796850 8.018086 42 H 12.167794 12.786920 11.943670 7.899180 8.753531 43 H 11.758582 12.591217 11.952543 7.890597 8.556848 16 17 18 19 20 16 N 0.000000 17 O 2.756361 0.000000 18 H 0.990599 3.744879 0.000000 19 C 1.410721 2.408377 2.109748 0.000000 20 C 2.398076 1.363143 3.311749 1.398033 0.000000 21 C 3.683994 2.323642 4.520559 2.431256 1.375412 22 C 2.486885 3.658699 2.748863 1.396556 2.395774 23 C 4.200924 3.594146 4.837415 2.793149 2.375211 24 C 3.734122 4.096787 4.122136 2.407354 2.734907 25 O 3.032765 4.866883 2.826311 2.469222 3.688641 26 H 4.591625 5.169864 4.818793 3.362329 3.807692 27 C 2.963123 5.399695 2.316417 3.067128 4.451558 28 C 4.480626 6.888823 3.772902 4.514998 5.867007 29 H 2.750683 5.279461 2.052451 3.120821 4.477806 30 H 2.761752 5.280337 2.023998 3.114211 4.471481 31 N 5.126074 7.758794 4.244361 5.498826 6.893057 32 H 4.966192 7.219121 4.331105 4.843701 6.131552 33 H 4.970553 7.216662 4.362190 4.839844 6.124826 34 H 5.637948 8.271676 4.758344 6.049067 7.431902 35 H 4.454753 2.615884 5.289342 4.761626 3.970783 36 H 4.511216 2.508020 5.414283 3.388119 2.113173 37 H 5.275407 4.456673 5.901899 3.867718 3.352732 38 C 5.540647 8.213416 4.608106 6.071324 7.451583 39 N 5.300702 7.834506 4.445498 5.767484 7.083407 40 N 6.567519 9.298971 5.592207 7.245610 8.627775 41 H 5.976313 8.469734 5.125606 6.534482 7.807613 42 H 7.063865 9.807749 6.089981 7.719148 9.112359 43 H 7.148591 9.852711 6.178363 7.882280 9.239660 21 22 23 24 25 21 C 0.000000 22 C 2.793685 0.000000 23 C 1.383914 2.414611 0.000000 24 C 2.389824 1.393563 1.375317 0.000000 25 O 4.134535 1.350867 3.575547 2.285385 0.000000 26 H 3.372595 2.111078 2.141337 1.073156 2.422552 27 C 5.200566 2.474212 4.864955 3.648860 1.408205 28 C 6.459289 3.665661 5.889761 4.551743 2.340048 29 H 5.357036 2.834778 5.186444 4.082626 2.059064 30 H 5.343340 2.822262 5.165484 4.060964 2.064029 31 N 7.649791 4.887065 7.213114 5.909659 3.638218 32 H 6.596336 3.868599 5.910429 4.565184 2.582454 33 H 6.583611 3.851646 5.891931 4.542908 2.545000 34 H 8.194745 5.457065 7.759788 6.462122 4.222357 35 H 4.825882 6.126967 6.165898 6.704277 7.195205 36 H 1.073219 3.866331 2.158351 3.376982 5.207689 37 H 2.135190 3.384426 1.074608 2.126357 4.411676 38 C 8.289265 5.605795 7.942327 6.683332 4.450456 39 N 7.890899 5.338943 7.569609 6.373637 4.310349 40 N 9.535097 6.868851 9.239282 7.985550 5.722728 41 H 8.652727 6.205121 8.391782 7.243017 5.249393 42 H 9.998022 7.291210 9.660058 8.379377 6.097512 43 H 10.174566 7.567573 9.918732 8.691636 6.468089 26 27 28 29 30 26 H 0.000000 27 C 3.821909 0.000000 28 C 4.374487 1.521549 0.000000 29 H 4.377611 1.085099 2.143279 0.000000 30 H 4.352782 1.080811 2.129594 1.780420 0.000000 31 N 5.803741 2.457590 1.443219 2.688296 2.722880 32 H 4.252288 2.135552 1.080127 3.030350 2.435686 33 H 4.222379 2.135207 1.082679 2.475070 3.019245 34 H 6.335454 3.084054 2.103564 3.018850 3.517174 35 H 7.776117 7.409100 8.929981 7.096321 7.129691 36 H 4.283790 6.257951 7.531726 6.376180 6.363505 37 H 2.472308 5.766413 6.652694 6.132824 6.108603 38 C 6.637745 3.213200 2.463119 3.565571 2.999122 39 N 6.369541 3.235627 2.778530 3.852512 2.682678 40 N 7.946427 4.423643 3.653045 4.560019 4.234172 41 H 7.265074 4.182439 3.774596 4.753232 3.516123 42 H 8.289608 4.818376 3.918384 4.819831 4.824245 43 H 8.672564 5.180360 4.480543 5.376554 4.831932 31 32 33 34 35 31 N 0.000000 32 H 2.077763 0.000000 33 H 2.058094 1.753688 0.000000 34 H 0.991670 2.872038 2.274774 0.000000 35 H 9.530578 9.359001 9.345795 9.976897 0.000000 36 H 8.711388 7.659793 7.647333 9.249901 4.645500 37 H 8.029199 6.587827 6.566808 8.564798 6.940662 38 C 1.367387 2.659616 3.307145 2.042745 9.816141 39 N 2.282057 2.595465 3.798942 3.166196 9.459462 40 N 2.292145 3.936694 4.319023 2.432708 10.704670 41 H 3.141557 3.537907 4.778892 3.924530 9.935230 42 H 2.488406 4.327617 4.361740 2.224543 11.226711 43 H 3.201879 4.622138 5.219807 3.421684 11.148493 36 37 38 39 40 36 H 0.000000 37 H 2.496998 0.000000 38 C 9.330234 8.787137 0.000000 39 N 8.903297 8.402073 1.268025 0.000000 40 N 10.567694 10.101610 1.369427 2.353656 0.000000 41 H 9.635155 9.226504 1.886256 1.001673 2.458723 42 H 11.040835 10.503442 2.069900 3.225526 0.992050 43 H 11.189951 10.786718 2.044334 2.608264 0.991923 41 42 43 41 H 0.000000 42 H 3.426276 0.000000 43 H 2.307681 1.687694 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -4.991774 -1.551361 0.026470 2 6 0 -5.967206 -0.888981 0.987483 3 8 0 -5.421189 -1.379765 -1.297051 4 7 0 -1.308654 -1.444886 -0.111956 5 6 0 -2.153459 0.781493 0.131381 6 6 0 -3.392369 0.304119 0.190537 7 7 0 -3.633153 -1.041085 0.138313 8 6 0 -2.578401 -1.950391 -0.068315 9 1 0 -4.918284 -2.596901 0.263300 10 1 0 -6.902927 -1.436468 0.966858 11 1 0 -5.588413 -0.904010 2.003070 12 1 0 -6.191047 0.130959 0.700537 13 1 0 -5.919037 -2.134325 -1.576261 14 6 0 -1.101002 -0.176565 -0.025613 15 8 0 -2.814898 -3.117448 -0.201593 16 7 0 0.155909 0.293625 -0.083019 17 8 0 -1.889152 2.116297 0.222136 18 1 0 0.861060 -0.400094 -0.135955 19 6 0 0.464144 1.669142 -0.027526 20 6 0 -0.603400 2.558707 0.125839 21 6 0 -0.425882 3.921062 0.190904 22 6 0 1.751545 2.200532 -0.130445 23 6 0 0.857134 4.431606 0.099087 24 6 0 1.926333 3.581289 -0.059892 25 8 0 2.913994 1.535036 -0.305573 26 1 0 2.930578 3.951671 -0.137174 27 6 0 3.100557 0.141023 -0.376036 28 6 0 4.599351 -0.073152 -0.527214 29 1 0 2.587319 -0.271168 -1.238664 30 1 0 2.771403 -0.346636 0.530605 31 7 0 4.931213 -1.468156 -0.690658 32 1 0 5.103979 0.327984 0.339455 33 1 0 4.945322 0.463119 -1.401806 34 1 0 5.170330 -1.792075 -1.596919 35 1 0 -4.233651 0.957760 0.285108 36 1 0 -1.287498 4.549439 0.311570 37 1 0 1.018806 5.492762 0.150006 38 6 0 5.015158 -2.329999 0.367608 39 7 0 4.684560 -1.940777 1.528254 40 7 0 5.458072 -3.580293 0.027134 41 1 0 4.816740 -2.658450 2.214419 42 1 0 5.891204 -3.758575 -0.847380 43 1 0 5.614070 -4.248091 0.743808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2901196 0.1161826 0.0860901 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2165.4042379406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.10D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.004575 0.000045 0.000473 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.62040490 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0014 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 0.000823926 0.000086257 -0.000345619 2 6 -0.001216899 0.000098414 0.001059986 3 8 -0.001696302 -0.001012458 0.001577483 4 7 -0.001459759 0.000631613 0.001123161 5 6 0.000408537 -0.001430294 0.000356099 6 6 -0.001630065 -0.001384347 -0.000814633 7 7 0.002754877 0.001453566 -0.000541052 8 6 -0.000581267 -0.002255406 -0.002336597 9 1 -0.000220882 0.001036470 -0.000801603 10 1 0.000226054 0.000014196 -0.000436492 11 1 -0.000114928 0.000051746 0.000332350 12 1 -0.000506054 0.000092060 -0.000000138 13 1 0.000449416 0.001319426 -0.001018175 14 6 0.001538946 0.000732942 0.000429820 15 8 0.001230517 0.000062771 0.001351691 16 7 0.000093917 0.000706110 0.000110155 17 8 0.000362928 0.000283640 -0.000216426 18 1 0.000007314 0.000112414 -0.000399344 19 6 -0.000835533 0.000669930 -0.000731168 20 6 -0.000862615 -0.000846785 0.000623471 21 6 0.001229191 -0.000107805 0.000076094 22 6 0.000762715 -0.000840769 0.000669003 23 6 -0.000371078 0.001053676 -0.000509114 24 6 -0.000799668 -0.000900995 0.000427645 25 8 0.000540228 0.000423134 -0.000618393 26 1 0.000052977 -0.000048764 0.000042202 27 6 -0.000303421 0.000334357 0.000391232 28 6 0.000491579 -0.000194688 -0.000470652 29 1 0.000022801 -0.000018456 -0.000094569 30 1 0.000082387 -0.000289023 0.000347334 31 7 -0.000548699 0.000356773 -0.000023038 32 1 0.000125223 0.000037694 0.000217828 33 1 -0.000219845 0.000073888 -0.000202531 34 1 0.000549867 -0.000570738 -0.000084958 35 1 0.000012088 -0.000176899 0.000444357 36 1 -0.000006129 0.000102391 -0.000062484 37 1 0.000125977 0.000053867 -0.000031026 38 6 -0.003890842 0.000843529 0.001214516 39 7 0.001009761 -0.000411839 -0.000705124 40 7 0.004265014 -0.002400851 -0.000614309 41 1 -0.000119116 0.000012865 0.000324672 42 1 -0.001327559 0.001191969 -0.000513782 43 1 -0.000455579 0.001054421 0.000452128 ------------------------------------------------------------------- Cartesian Forces: Max 0.004265014 RMS 0.000950802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002728683 RMS 0.000507109 Search for a local minimum. Step number 10 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.48D-03 DEPred=-1.21D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 2.0182D+00 1.3938D+00 Trust test= 1.22D+00 RLast= 4.65D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00254 0.00259 0.00882 0.00918 Eigenvalues --- 0.00931 0.01017 0.01091 0.01183 0.01225 Eigenvalues --- 0.01258 0.01281 0.01348 0.01461 0.01573 Eigenvalues --- 0.01601 0.01737 0.01799 0.01830 0.01906 Eigenvalues --- 0.01997 0.02066 0.02115 0.02140 0.02196 Eigenvalues --- 0.02307 0.02348 0.02469 0.02574 0.02702 Eigenvalues --- 0.03327 0.04260 0.05039 0.05249 0.05471 Eigenvalues --- 0.05615 0.05657 0.05740 0.05980 0.08252 Eigenvalues --- 0.08965 0.09293 0.10949 0.12766 0.13518 Eigenvalues --- 0.15569 0.15711 0.15970 0.15990 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16026 Eigenvalues --- 0.16041 0.16165 0.16400 0.18269 0.21074 Eigenvalues --- 0.21809 0.22002 0.22027 0.22114 0.23181 Eigenvalues --- 0.23535 0.23638 0.23871 0.24559 0.24909 Eigenvalues --- 0.24955 0.24993 0.24996 0.25042 0.25431 Eigenvalues --- 0.26328 0.27439 0.28660 0.31502 0.33244 Eigenvalues --- 0.33542 0.33563 0.33593 0.33747 0.33794 Eigenvalues --- 0.33972 0.34137 0.34767 0.35078 0.35794 Eigenvalues --- 0.36402 0.36803 0.36814 0.37935 0.38463 Eigenvalues --- 0.38791 0.38934 0.38937 0.39068 0.39287 Eigenvalues --- 0.39993 0.41786 0.42399 0.42826 0.43657 Eigenvalues --- 0.43937 0.45092 0.46120 0.46730 0.46965 Eigenvalues --- 0.48962 0.49137 0.51690 0.51788 0.56441 Eigenvalues --- 0.57062 0.57412 0.58538 0.59691 0.68821 Eigenvalues --- 0.75855 0.77951 0.91992 RFO step: Lambda=-2.25702110D-03 EMin= 1.58196660D-03 Quartic linear search produced a step of 0.79918. Iteration 1 RMS(Cart)= 0.12144921 RMS(Int)= 0.01656457 Iteration 2 RMS(Cart)= 0.03073646 RMS(Int)= 0.00273982 Iteration 3 RMS(Cart)= 0.00118729 RMS(Int)= 0.00249716 Iteration 4 RMS(Cart)= 0.00000460 RMS(Int)= 0.00249715 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00249715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87447 0.00083 0.00427 0.00372 0.00799 2.88246 R2 2.64936 -0.00070 0.00242 -0.00077 0.00165 2.65101 R3 2.75067 -0.00273 0.00531 -0.00832 -0.00301 2.74766 R4 2.03059 0.00031 0.00160 -0.00072 0.00088 2.03147 R5 2.04906 0.00011 -0.00024 -0.00017 -0.00041 2.04865 R6 2.04852 0.00032 -0.00003 0.00057 0.00054 2.04906 R7 2.04643 0.00031 -0.00058 0.00093 0.00035 2.04678 R8 1.78794 0.00043 0.00192 -0.00020 0.00172 1.78966 R9 2.58395 0.00066 -0.00014 0.00010 -0.00022 2.58374 R10 2.43416 -0.00071 -0.00011 -0.00002 -0.00029 2.43387 R11 2.51148 -0.00099 -0.00039 -0.00207 -0.00230 2.50917 R12 2.70580 0.00117 -0.00101 0.00300 0.00194 2.70774 R13 2.57710 -0.00043 -0.00011 -0.00095 -0.00106 2.57604 R14 2.58435 0.00086 0.00563 0.00319 0.00897 2.59332 R15 2.02116 0.00032 -0.00172 0.00107 -0.00065 2.02051 R16 2.66044 -0.00145 -0.00338 -0.00497 -0.00830 2.65214 R17 2.26430 0.00098 0.00045 0.00195 0.00241 2.26670 R18 2.53829 0.00071 0.00206 0.00059 0.00261 2.54090 R19 1.87196 0.00023 0.00021 0.00043 0.00064 1.87260 R20 2.66588 0.00057 0.00250 0.00163 0.00413 2.67001 R21 2.57597 -0.00014 -0.00070 -0.00062 -0.00129 2.57468 R22 2.64190 0.00055 0.00185 0.00043 0.00232 2.64422 R23 2.63911 -0.00077 0.00078 -0.00061 0.00016 2.63927 R24 2.59915 -0.00082 0.00063 -0.00023 0.00039 2.59954 R25 2.61522 0.00057 0.00072 0.00046 0.00118 2.61640 R26 2.02809 -0.00012 -0.00011 -0.00024 -0.00034 2.02775 R27 2.63345 0.00055 0.00136 0.00011 0.00147 2.63493 R28 2.55277 0.00057 0.00326 0.00101 0.00427 2.55703 R29 2.59897 -0.00093 0.00065 -0.00031 0.00035 2.59932 R30 2.03072 -0.00014 -0.00016 -0.00030 -0.00046 2.03026 R31 2.02797 -0.00008 -0.00005 -0.00014 -0.00019 2.02778 R32 2.66112 -0.00030 0.00007 -0.00068 -0.00060 2.66052 R33 2.87531 0.00018 0.00020 0.00052 0.00071 2.87602 R34 2.05054 0.00009 -0.00008 0.00008 -0.00001 2.05054 R35 2.04244 0.00028 -0.00001 0.00092 0.00091 2.04334 R36 2.72729 -0.00036 0.00060 -0.00112 -0.00051 2.72678 R37 2.04114 0.00010 0.00056 0.00011 0.00068 2.04182 R38 2.04597 0.00027 0.00038 0.00075 0.00112 2.04709 R39 1.87398 0.00014 0.00010 0.00039 0.00049 1.87447 R40 2.58399 -0.00000 0.00236 -0.00104 0.00131 2.58530 R41 2.39622 -0.00049 -0.00105 -0.00095 -0.00200 2.39422 R42 2.58784 0.00186 0.00562 0.00592 0.01154 2.59939 R43 1.89289 0.00012 0.00007 0.00025 0.00032 1.89321 R44 1.87470 0.00076 0.00076 0.00211 0.00287 1.87758 R45 1.87446 0.00070 0.00105 0.00184 0.00289 1.87735 A1 1.92487 0.00071 -0.00616 0.00218 -0.00412 1.92074 A2 1.97942 -0.00075 0.00646 -0.01118 -0.00477 1.97465 A3 1.90532 0.00090 -0.00766 0.01446 0.00669 1.91201 A4 1.89180 -0.00060 0.01638 -0.00164 0.01476 1.90656 A5 1.92635 0.00004 -0.00002 0.00760 0.00761 1.93396 A6 1.83416 -0.00034 -0.00880 -0.01163 -0.02041 1.81375 A7 1.89811 -0.00062 0.00366 -0.00092 0.00274 1.90085 A8 1.94097 0.00034 -0.00080 -0.00112 -0.00193 1.93905 A9 1.95549 -0.00015 -0.00061 -0.00038 -0.00099 1.95450 A10 1.88848 0.00022 0.00014 0.00444 0.00458 1.89306 A11 1.86725 0.00037 -0.00191 0.00116 -0.00075 1.86650 A12 1.91084 -0.00015 -0.00045 -0.00287 -0.00333 1.90751 A13 1.92000 -0.00012 -0.00058 -0.00033 -0.00090 1.91909 A14 2.10781 -0.00028 -0.00052 -0.00163 -0.00313 2.10468 A15 2.03727 0.00015 0.00049 -0.00011 0.00026 2.03754 A16 2.12855 -0.00014 0.00003 0.00038 0.00054 2.12909 A17 2.11735 -0.00001 -0.00053 -0.00031 -0.00094 2.11641 A18 2.11267 -0.00089 0.00102 -0.00390 -0.00291 2.10976 A19 2.11491 0.00052 -0.00205 0.00438 0.00232 2.11724 A20 2.05559 0.00037 0.00107 -0.00054 0.00053 2.05612 A21 2.10842 -0.00116 -0.00798 -0.01803 -0.02775 2.08067 A22 2.05058 0.00010 0.00387 0.00736 0.00878 2.05936 A23 2.10483 0.00107 -0.00490 0.00314 -0.00405 2.10078 A24 2.05061 -0.00030 0.00317 -0.00188 0.00079 2.05140 A25 2.14101 0.00106 0.00192 0.00493 0.00692 2.14793 A26 2.09156 -0.00075 -0.00490 -0.00302 -0.00783 2.08373 A27 2.15039 0.00020 -0.00090 0.00103 -0.00026 2.15013 A28 2.08594 -0.00008 -0.00062 -0.00115 -0.00144 2.08450 A29 2.04685 -0.00012 0.00153 0.00012 0.00169 2.04855 A30 2.00783 0.00020 0.00184 0.00135 0.00315 2.01098 A31 2.14610 -0.00026 -0.00176 -0.00117 -0.00318 2.14292 A32 2.12868 0.00007 0.00018 0.00043 0.00057 2.12925 A33 2.08952 0.00029 0.00075 0.00034 0.00098 2.09050 A34 2.04642 0.00006 -0.00056 0.00034 -0.00026 2.04615 A35 2.17672 0.00001 0.00028 -0.00028 0.00003 2.17675 A36 2.05997 -0.00007 0.00026 -0.00007 0.00019 2.06015 A37 2.11939 0.00004 0.00028 0.00029 0.00057 2.11996 A38 2.02625 0.00000 0.00029 0.00001 0.00031 2.02656 A39 2.13755 -0.00005 -0.00058 -0.00029 -0.00088 2.13667 A40 2.07365 0.00007 0.00031 0.00019 0.00049 2.07414 A41 2.07333 -0.00001 -0.00034 -0.00030 -0.00064 2.07269 A42 2.13620 -0.00006 0.00003 0.00012 0.00015 2.13636 A43 2.08162 0.00012 -0.00007 0.00058 0.00050 2.08212 A44 2.23364 -0.00027 -0.00057 -0.00129 -0.00186 2.23178 A45 1.96790 0.00015 0.00066 0.00072 0.00138 1.96928 A46 2.09477 -0.00001 0.00033 0.00007 0.00041 2.09518 A47 2.09512 0.00002 0.00040 0.00042 0.00083 2.09595 A48 2.09330 -0.00002 -0.00074 -0.00050 -0.00123 2.09206 A49 2.11874 -0.00006 -0.00027 -0.00044 -0.00070 2.11804 A50 2.04394 0.00004 0.00093 0.00063 0.00156 2.04550 A51 2.12050 0.00002 -0.00066 -0.00020 -0.00086 2.11964 A52 2.22455 0.00003 -0.00259 -0.00121 -0.00380 2.22075 A53 1.84919 0.00006 0.00121 -0.00017 0.00104 1.85023 A54 1.93173 0.00001 -0.00019 0.00008 -0.00012 1.93162 A55 1.94371 -0.00025 -0.00036 -0.00195 -0.00231 1.94139 A56 1.91076 -0.00008 -0.00094 -0.00026 -0.00120 1.90956 A57 1.89634 0.00031 0.00022 0.00240 0.00261 1.89895 A58 1.92989 -0.00004 0.00010 -0.00002 0.00008 1.92997 A59 1.95392 0.00001 -0.00016 0.00023 0.00006 1.95398 A60 1.90520 -0.00014 -0.00025 -0.00218 -0.00244 1.90276 A61 1.90214 0.00016 0.00050 0.00296 0.00346 1.90560 A62 1.92028 -0.00006 0.00052 -0.00278 -0.00227 1.91801 A63 1.89000 0.00000 -0.00094 0.00126 0.00032 1.89031 A64 1.89117 0.00003 0.00036 0.00062 0.00099 1.89215 A65 2.06539 0.00019 0.00096 0.00246 0.00294 2.06833 A66 2.13613 -0.00035 -0.00006 -0.00067 -0.00121 2.13491 A67 2.07899 0.00018 -0.00017 0.00141 0.00075 2.07974 A68 2.09315 0.00003 -0.00223 0.00049 -0.00203 2.09112 A69 1.98547 -0.00002 0.00414 -0.00164 0.00222 1.98768 A70 2.20451 -0.00002 -0.00167 0.00062 -0.00133 2.20318 A71 1.95270 0.00060 0.00084 0.00319 0.00403 1.95673 A72 2.12287 -0.00060 -0.00936 -0.02648 -0.05408 2.06879 A73 2.07819 -0.00024 -0.00807 -0.02296 -0.04950 2.02869 A74 2.03449 0.00019 -0.00784 -0.02038 -0.05140 1.98309 D1 1.18776 0.00048 0.00406 -0.01890 -0.01479 1.17297 D2 -3.01757 0.00056 0.00607 -0.01469 -0.00858 -3.02616 D3 -0.87267 0.00051 0.00445 -0.01951 -0.01502 -0.88769 D4 -2.97001 -0.00031 0.02522 -0.02728 -0.00206 -2.97207 D5 -0.89216 -0.00023 0.02723 -0.02307 0.00416 -0.88801 D6 1.25274 -0.00027 0.02561 -0.02790 -0.00228 1.25046 D7 -0.93152 -0.00060 0.01312 -0.03904 -0.02596 -0.95747 D8 1.14633 -0.00052 0.01512 -0.03483 -0.01975 1.12659 D9 -2.99194 -0.00056 0.01351 -0.03965 -0.02618 -3.01813 D10 -1.65904 -0.00177 -0.09383 -0.19198 -0.28580 -1.94484 D11 2.44765 -0.00088 -0.10890 -0.17828 -0.28713 2.16053 D12 0.44769 -0.00016 -0.10754 -0.16755 -0.27515 0.17254 D13 -0.81076 -0.00027 -0.14080 -0.13252 -0.27318 -1.08394 D14 2.53971 -0.00048 -0.08177 -0.09287 -0.17480 2.36491 D15 1.33301 -0.00031 -0.13271 -0.13847 -0.27092 1.06208 D16 -1.59971 -0.00052 -0.07369 -0.09883 -0.17254 -1.77225 D17 -2.89055 -0.00073 -0.12933 -0.13650 -0.26579 3.12684 D18 0.45992 -0.00094 -0.07030 -0.09686 -0.16741 0.29251 D19 -0.05226 -0.00077 -0.03323 -0.04019 -0.07373 -0.12599 D20 3.08553 0.00094 -0.05548 -0.03077 -0.08692 2.99861 D21 0.01017 0.00024 0.01021 0.00546 0.01553 0.02570 D22 -3.13153 0.00037 0.00417 0.00961 0.01367 -3.11786 D23 0.02912 -0.00023 -0.00083 -0.00176 -0.00272 0.02640 D24 -3.11754 -0.00054 0.00450 -0.01473 -0.01055 -3.12809 D25 -3.10658 -0.00001 0.00255 0.00726 0.00979 -3.09679 D26 0.02994 -0.00032 0.00788 -0.00571 0.00197 0.03191 D27 0.00299 0.00027 0.00775 0.01669 0.02453 0.02752 D28 -3.13850 0.00014 0.01365 0.01263 0.02635 -3.11215 D29 3.13873 0.00005 0.00439 0.00773 0.01212 -3.13234 D30 -0.00276 -0.00008 0.01030 0.00368 0.01394 0.01118 D31 -3.11603 -0.00012 -0.00224 -0.00374 -0.00600 -3.12203 D32 0.03172 0.00010 0.00129 0.00569 0.00707 0.03879 D33 -2.99974 -0.00047 0.03730 0.00655 0.04273 -2.95700 D34 -0.07352 -0.00038 -0.02290 -0.03394 -0.05659 -0.13011 D35 0.14675 -0.00018 0.03217 0.01907 0.05029 0.19704 D36 3.07298 -0.00009 -0.02803 -0.02141 -0.04904 3.02394 D37 3.01692 0.00082 -0.01945 0.01259 -0.00789 3.00903 D38 -0.12098 -0.00085 0.00224 0.00343 0.00475 -0.11623 D39 0.08375 0.00089 0.03971 0.05482 0.09462 0.17837 D40 -3.05414 -0.00078 0.06139 0.04566 0.10726 -2.94688 D41 -0.06243 0.00006 -0.00270 0.00442 0.00173 -0.06070 D42 3.11484 -0.00012 -0.01001 -0.01460 -0.02459 3.09025 D43 3.07906 0.00019 -0.00838 0.00832 -0.00002 3.07904 D44 -0.02686 0.00001 -0.01568 -0.01070 -0.02634 -0.05320 D45 0.02682 0.00006 0.00951 0.00829 0.01776 0.04458 D46 -3.10090 0.00003 0.01164 0.00979 0.02138 -3.07952 D47 -3.07668 -0.00014 0.00166 -0.01204 -0.01035 -3.08703 D48 0.07879 -0.00016 0.00380 -0.01054 -0.00674 0.07205 D49 -0.03181 -0.00004 -0.00790 -0.00830 -0.01624 -0.04805 D50 3.11168 -0.00012 -0.00686 -0.01099 -0.01790 3.09378 D51 0.00352 -0.00004 0.00286 0.00160 0.00442 0.00793 D52 -3.14010 0.00004 0.00175 0.00446 0.00619 -3.13391 D53 3.13219 -0.00002 0.00087 0.00020 0.00105 3.13324 D54 -0.01142 0.00006 -0.00024 0.00306 0.00282 -0.00861 D55 -3.14117 -0.00004 0.00050 -0.00412 -0.00360 3.13841 D56 0.00808 -0.00010 -0.00201 -0.00645 -0.00844 -0.00036 D57 0.01440 -0.00007 0.00265 -0.00261 0.00005 0.01444 D58 -3.11954 -0.00012 0.00014 -0.00494 -0.00480 -3.12433 D59 3.14150 0.00007 -0.00252 0.00144 -0.00106 3.14043 D60 0.00047 0.00004 -0.00123 0.00055 -0.00067 -0.00020 D61 0.00182 -0.00001 -0.00147 -0.00128 -0.00274 -0.00092 D62 -3.13921 -0.00004 -0.00018 -0.00217 -0.00235 -3.14155 D63 0.00472 -0.00004 0.00072 -0.00094 -0.00022 0.00449 D64 -3.13895 -0.00001 0.00151 0.00004 0.00155 -3.13740 D65 -3.13746 -0.00000 -0.00062 -0.00002 -0.00064 -3.13809 D66 0.00206 0.00002 0.00017 0.00096 0.00114 0.00320 D67 -0.00839 0.00003 -0.00346 0.00051 -0.00294 -0.01134 D68 3.13551 0.00000 -0.00154 0.00060 -0.00094 3.13457 D69 3.12665 0.00007 -0.00132 0.00249 0.00119 3.12784 D70 -0.01263 0.00005 0.00060 0.00259 0.00319 -0.00943 D71 -0.04439 -0.00027 0.00648 -0.03039 -0.02391 -0.06830 D72 3.10445 -0.00032 0.00410 -0.03259 -0.02849 3.07596 D73 -0.00141 0.00003 0.00174 0.00132 0.00306 0.00165 D74 3.13777 0.00005 -0.00026 0.00122 0.00097 3.13874 D75 -3.14093 0.00000 0.00095 0.00033 0.00129 -3.13964 D76 -0.00175 0.00003 -0.00105 0.00024 -0.00080 -0.00255 D77 -3.10539 -0.00003 0.01959 0.01219 0.03178 -3.07361 D78 1.10795 0.00002 0.02011 0.01256 0.03267 1.14063 D79 -1.04644 0.00025 0.02038 0.01392 0.03430 -1.01214 D80 -3.08280 -0.00013 0.00209 -0.00260 -0.00051 -3.08330 D81 1.06997 0.00004 0.00172 0.00228 0.00400 1.07398 D82 -0.99249 -0.00001 0.00115 0.00108 0.00222 -0.99027 D83 -0.99912 -0.00013 0.00205 -0.00274 -0.00069 -0.99981 D84 -3.12954 0.00005 0.00168 0.00214 0.00382 -3.12572 D85 1.09118 -0.00001 0.00111 0.00093 0.00204 1.09322 D86 1.11014 -0.00003 0.00173 -0.00145 0.00028 1.11042 D87 -1.02027 0.00014 0.00137 0.00342 0.00479 -1.01549 D88 -3.08274 0.00009 0.00079 0.00222 0.00301 -3.07973 D89 1.81434 -0.00006 -0.01144 -0.02486 -0.03631 1.77803 D90 -1.40668 0.00035 -0.00147 0.02261 0.02116 -1.38552 D91 -2.34708 -0.00028 -0.01151 -0.02942 -0.04094 -2.38802 D92 0.71508 0.00013 -0.00154 0.01806 0.01653 0.73162 D93 -0.28306 -0.00027 -0.01134 -0.02951 -0.04086 -0.32393 D94 2.77910 0.00014 -0.00137 0.01796 0.01661 2.79571 D95 0.10754 0.00029 -0.00303 0.01836 0.01535 0.12288 D96 -3.04449 -0.00045 0.00973 -0.03336 -0.02360 -3.06809 D97 -3.11408 0.00071 0.00707 0.06623 0.07328 -3.04080 D98 0.01708 -0.00003 0.01984 0.01451 0.03433 0.05141 D99 -3.11385 -0.00036 0.01345 -0.02383 -0.01037 -3.12422 D100 0.03959 0.00049 -0.00114 0.03492 0.03377 0.07336 D101 0.25810 0.00173 0.05753 0.18279 0.23404 0.49214 D102 3.06180 -0.00044 -0.05519 -0.06094 -0.10985 2.95195 D103 -2.89471 0.00094 0.07126 0.12716 0.19214 -2.70257 D104 -0.09102 -0.00124 -0.04147 -0.11656 -0.15175 -0.24276 Item Value Threshold Converged? Maximum Force 0.002729 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.765310 0.001800 NO RMS Displacement 0.144192 0.001200 NO Predicted change in Energy=-1.662078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.884885 -5.229997 2.312808 2 6 0 6.903206 -5.835456 3.712710 3 8 0 6.725772 -6.241146 1.353507 4 7 0 5.160346 -2.176211 1.176203 5 6 0 3.546951 -3.786220 1.909312 6 6 0 4.527978 -4.607209 2.265129 7 7 0 5.841813 -4.232715 2.135222 8 6 0 6.177510 -3.037906 1.479920 9 1 0 7.795735 -4.684269 2.144951 10 1 0 7.800196 -6.433847 3.824995 11 1 0 6.909099 -5.061886 4.472513 12 1 0 6.060672 -6.495156 3.880213 13 1 0 7.521360 -6.335698 0.848533 14 6 0 3.932887 -2.520684 1.359218 15 8 0 7.323337 -2.823391 1.197371 16 7 0 2.950017 -1.665460 1.026854 17 8 0 2.234423 -4.114372 2.076181 18 1 0 3.252997 -0.779760 0.701742 19 6 0 1.580255 -1.992736 1.140664 20 6 0 1.263706 -3.247057 1.673966 21 6 0 -0.033842 -3.678455 1.824272 22 6 0 0.528736 -1.164557 0.741870 23 6 0 -1.065379 -2.841071 1.434833 24 6 0 -0.784712 -1.603866 0.903278 25 8 0 0.605903 0.068063 0.189023 26 1 0 -1.566381 -0.938016 0.591699 27 6 0 1.768876 0.827742 -0.040157 28 6 0 1.294729 2.166616 -0.586837 29 1 0 2.404483 0.343244 -0.774119 30 1 0 2.312059 0.999234 0.878937 31 7 0 2.398347 3.025776 -0.941754 32 1 0 0.675801 2.650567 0.154895 33 1 0 0.696485 1.997164 -1.473895 34 1 0 2.642580 3.111562 -1.899311 35 1 0 4.322935 -5.574466 2.672042 36 1 0 -0.209298 -4.651932 2.240162 37 1 0 -2.086383 -3.156143 1.546836 38 6 0 3.098079 3.740898 -0.008681 39 7 0 2.871127 3.559032 1.224453 40 7 0 4.053862 4.571753 -0.545577 41 1 0 3.434601 4.151833 1.803045 42 1 0 3.912156 4.928230 -1.462107 43 1 0 4.466092 5.226968 0.077083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525334 0.000000 3 O 1.402853 2.400397 0.000000 4 N 3.686668 4.781371 4.359552 0.000000 5 C 3.659113 4.326206 4.054686 2.394289 0.000000 6 C 2.438268 3.040689 2.886365 2.737774 1.327796 7 N 1.453997 2.486725 2.329433 2.369246 2.348783 8 C 2.449356 3.652160 3.252279 1.367255 2.768428 9 H 1.075008 2.140026 2.048188 3.764851 4.349043 10 H 2.138634 1.084099 2.701809 5.666778 5.363754 11 H 2.166373 1.084318 3.339530 4.717087 4.416034 12 H 2.176399 1.083109 2.625095 5.174509 4.188267 13 H 1.942105 2.972519 0.947048 4.794068 4.839526 14 C 4.118738 5.034822 4.652104 1.287949 1.432875 15 O 2.688530 3.946641 3.473113 2.257835 3.961690 16 N 5.462855 6.342743 5.941374 2.273483 2.373328 17 O 4.788258 5.238119 5.021717 3.623183 1.363180 18 H 5.965799 6.924595 6.504745 2.411051 3.253219 19 C 6.323993 7.050938 6.676124 3.584965 2.770433 20 C 5.994817 6.531481 6.237101 4.071644 2.357816 21 C 7.107372 7.506096 7.244404 5.445761 3.583424 22 C 7.706898 8.442573 8.034245 4.760661 4.164812 23 C 8.347725 8.812117 8.501127 6.266465 4.732022 24 C 8.599903 9.214301 8.838237 5.978777 4.953593 25 O 8.485607 9.323300 8.866507 5.172450 5.144381 26 H 9.633651 10.269349 9.872353 6.864665 5.999545 27 C 8.270804 9.211056 8.745415 4.690984 5.315131 28 C 9.714303 10.675873 10.195667 6.075479 6.836631 29 H 7.788719 8.862645 8.158095 4.212622 5.055542 30 H 7.859392 8.707576 8.492890 4.276044 5.048485 31 N 9.943792 10.976303 10.481922 6.258997 7.473363 32 H 10.262193 11.110860 10.821339 6.667233 7.263175 33 H 10.240473 11.259405 10.593218 6.660791 7.281399 34 H 10.262588 11.388452 10.711042 6.615018 7.931134 35 H 2.609846 2.794441 2.820748 3.806170 2.093259 36 H 7.118067 7.359133 7.169864 6.007852 3.868893 37 H 9.239655 9.627171 9.338559 7.322070 5.680038 38 C 10.010304 10.956017 10.707797 6.377231 7.780597 39 N 9.723261 10.521667 10.531782 6.175424 7.408002 40 N 10.595252 11.600076 11.298868 7.051514 8.725775 41 H 10.009149 10.743555 10.910908 6.589026 7.939559 42 H 11.237290 12.311866 11.857448 7.680608 9.351015 43 H 10.963447 11.896829 11.758106 7.516456 9.243346 6 7 8 9 10 6 C 0.000000 7 N 1.372328 0.000000 8 C 2.408366 1.403454 0.000000 9 H 3.270874 2.005444 2.402379 0.000000 10 H 4.059211 3.396407 4.434512 2.425612 0.000000 11 H 3.278568 2.699917 3.686099 2.519179 1.759435 12 H 2.919244 2.865577 4.210420 3.049736 1.741480 13 H 3.735606 2.983116 3.616630 2.117357 2.991105 14 C 2.351254 2.679036 2.306604 4.496673 6.029011 15 O 3.483697 2.249593 1.199487 2.141012 4.490790 16 N 3.560502 4.022656 3.536324 5.817588 7.354682 17 O 2.353505 3.609814 4.130647 5.590859 6.278228 18 H 4.326561 4.547497 3.775919 6.161535 7.899394 19 C 4.097434 4.916048 4.726757 6.847272 8.100417 20 C 3.585382 4.705672 4.922080 6.704835 7.583420 21 C 4.676231 5.909925 6.253781 7.900428 8.542086 22 C 5.492368 6.291566 5.996899 8.195503 9.494482 23 C 5.924042 7.080715 7.245704 9.078601 9.859986 24 C 6.252950 7.234595 7.131727 9.200799 10.274521 25 O 6.446011 7.049761 6.508169 8.837647 10.356301 26 H 7.307843 8.253415 8.072567 10.202756 11.330981 27 C 6.516570 6.850497 6.057221 8.454584 10.200338 28 C 8.029466 8.308852 7.429676 9.831600 11.651323 29 H 6.184921 6.420195 5.545142 7.928584 9.807881 30 H 6.185793 6.435115 5.621511 7.998481 9.697917 31 N 8.548795 8.602961 7.544191 9.904763 11.890599 32 H 8.483376 8.831135 8.023916 10.414106 12.114174 33 H 8.501670 8.849380 8.007409 10.398891 12.232044 34 H 8.970881 8.969445 7.856901 10.182634 12.267172 35 H 1.069208 2.096535 3.360765 3.623619 3.762868 36 H 4.737553 6.066523 6.631318 8.005665 8.356968 37 H 6.809648 8.022561 8.265010 10.017443 10.661978 38 C 8.769591 8.700742 7.592827 9.883802 11.846198 39 N 8.397360 8.388432 7.383564 9.646299 11.441860 40 N 9.611358 9.375613 8.155945 10.339947 12.420151 41 H 8.839107 8.729585 7.701968 9.859670 11.627696 42 H 10.256517 10.029320 8.789009 10.976939 13.121246 43 H 10.074841 9.778249 8.555995 10.658106 12.694003 11 12 13 14 15 11 H 0.000000 12 H 1.767741 0.000000 13 H 3.889818 3.368994 0.000000 14 C 5.000815 5.165202 5.262344 0.000000 15 O 3.988609 4.719515 3.535138 3.407782 0.000000 16 N 6.251608 6.414343 6.537591 1.344584 4.527229 17 O 5.337863 4.854158 5.864564 2.436936 5.323155 18 H 6.776606 7.116984 7.007776 1.981248 4.581456 19 C 6.994103 6.917445 7.365011 2.421027 5.803119 20 C 6.557128 6.199077 7.027039 2.784100 6.093091 21 C 7.558537 7.021666 8.068090 4.158322 7.433183 22 C 8.355590 8.298601 8.697635 3.715971 7.008980 23 C 8.817699 8.373340 9.289147 5.009094 8.392095 24 C 9.159261 8.924468 9.559501 4.827440 8.204522 25 O 9.186672 9.298130 9.448103 4.374905 7.382492 26 H 10.193173 9.993401 10.572983 5.773723 9.107610 27 C 9.026283 9.349526 9.230152 4.225299 6.761233 28 C 10.457983 10.848734 10.635815 5.719947 8.026685 29 H 8.776909 9.044016 8.568762 3.884486 6.173287 30 H 8.413307 8.900878 8.996608 3.904814 6.310845 31 N 10.727136 11.283268 10.820702 6.197783 7.940034 32 H 10.815625 11.248070 11.317940 6.229032 8.674140 33 H 11.125939 11.382463 11.018583 6.237931 8.619082 34 H 11.207522 11.720720 10.981979 6.633634 8.168389 35 H 3.192597 2.308046 3.759598 3.346823 4.329604 36 H 7.471481 6.737935 8.033354 4.740884 7.821225 37 H 9.649359 9.108685 10.144255 6.055626 9.422084 38 C 10.587444 11.343600 11.038026 6.463394 7.899193 39 N 10.058595 10.877175 10.939454 6.173204 7.781917 40 N 11.231233 12.086827 11.529942 7.344763 8.271366 41 H 10.202490 11.161059 11.296061 6.705801 8.008924 42 H 12.000158 12.792586 12.051617 7.965339 8.876745 43 H 11.452013 12.426370 11.984367 7.871105 8.615520 16 17 18 19 20 16 N 0.000000 17 O 2.758683 0.000000 18 H 0.990939 3.747828 0.000000 19 C 1.412908 2.409246 2.112351 0.000000 20 C 2.400802 1.362462 3.315125 1.399263 0.000000 21 C 3.686657 2.323469 4.523916 2.431929 1.375618 22 C 2.488919 3.659393 2.751595 1.396642 2.397037 23 C 4.203798 3.594623 4.840950 2.793849 2.376267 24 C 3.737281 4.097989 4.125877 2.408452 2.736796 25 O 3.033469 4.868901 2.826445 2.470197 3.691582 26 H 4.595257 5.170980 4.823231 3.363795 3.809510 27 C 2.957983 5.396305 2.310214 3.063496 4.449427 28 C 4.475353 6.886617 3.765153 4.512869 5.866860 29 H 2.752454 5.293720 2.039431 3.130902 4.492745 30 H 2.743987 5.252465 2.020292 3.091266 4.445459 31 N 5.117368 7.753484 4.232448 5.494652 6.890417 32 H 4.955851 7.203127 4.325289 4.832188 6.118430 33 H 4.974633 7.233199 4.356657 4.851419 6.142689 34 H 5.610427 8.257435 4.720219 6.035216 7.423048 35 H 4.457788 2.617023 5.293020 4.764053 3.971382 36 H 4.513581 2.507516 5.417374 3.388617 2.112816 37 H 5.278053 4.457327 5.905112 3.868168 3.353732 38 C 5.506629 8.172993 4.578761 6.041469 7.418069 39 N 5.228822 7.746738 4.386817 5.700482 7.007761 40 N 6.526396 9.253796 5.553007 7.214891 8.593320 41 H 5.888820 8.357343 5.056329 6.452370 7.711876 42 H 7.113184 9.854081 6.139860 7.753190 9.147927 43 H 7.120823 9.810065 6.159755 7.847508 9.198610 21 22 23 24 25 21 C 0.000000 22 C 2.794239 0.000000 23 C 1.384537 2.414975 0.000000 24 C 2.390806 1.394342 1.375501 0.000000 25 O 4.137597 1.353125 3.578867 2.288955 0.000000 26 H 3.373117 2.112674 2.140911 1.073054 2.427583 27 C 5.199201 2.473614 4.865058 3.650150 1.407886 28 C 6.460913 3.667277 5.893572 4.556429 2.341018 29 H 5.373186 2.844312 5.201853 4.095835 2.058703 30 H 5.317677 2.807316 5.144323 4.045579 2.062530 31 N 7.649390 4.887631 7.215641 5.913510 3.638624 32 H 6.583839 3.862815 5.901529 4.559975 2.583676 33 H 6.604842 3.864484 5.913830 4.562051 2.548516 34 H 8.193450 5.452464 7.765263 6.468082 4.215694 35 H 4.826498 6.129340 6.167339 6.706881 7.198600 36 H 1.073037 3.866699 2.158853 3.377732 5.210574 37 H 2.136049 3.384262 1.074366 2.125577 4.414471 38 C 8.259264 5.588232 7.920886 6.668901 4.442944 39 N 7.821754 5.294523 7.516758 6.334336 4.288382 40 N 9.507441 6.854873 9.223807 7.978048 5.719379 41 H 8.564109 6.150947 8.323828 7.193070 5.223388 42 H 10.022286 7.309385 9.671100 8.385934 6.105634 43 H 10.129592 7.536333 9.875926 8.655278 6.444214 26 27 28 29 30 26 H 0.000000 27 C 3.826367 0.000000 28 C 4.383336 1.521926 0.000000 29 H 4.390313 1.085096 2.142735 0.000000 30 H 4.344853 1.081291 2.132190 1.780858 0.000000 31 N 5.812246 2.457736 1.442947 2.687772 2.725662 32 H 4.253952 2.134374 1.080484 3.029051 2.434847 33 H 4.242938 2.138499 1.083274 2.478386 3.023535 34 H 6.349769 3.071750 2.105282 2.997721 3.505686 35 H 7.778724 7.407260 8.928307 7.111665 7.104391 36 H 4.283956 6.256186 7.533035 6.392928 6.336076 37 H 2.470380 5.766533 6.657044 6.148204 6.087655 38 C 6.633994 3.202226 2.462661 3.551200 2.987041 39 N 6.349432 3.205330 2.775720 3.814883 2.642821 40 N 7.952238 4.415227 3.660492 4.544554 4.222086 41 H 7.237662 4.149894 3.772490 4.712565 3.471737 42 H 8.285248 4.840413 3.904297 4.875295 4.845390 43 H 8.640752 5.161580 4.456915 5.368942 4.812127 31 32 33 34 35 31 N 0.000000 32 H 2.076195 0.000000 33 H 2.058532 1.755084 0.000000 34 H 0.991929 2.881058 2.282574 0.000000 35 H 9.525111 9.342847 9.363200 9.958310 0.000000 36 H 8.710432 7.645799 7.669755 9.248799 4.645291 37 H 8.032559 6.579137 6.589821 8.574563 6.942171 38 C 1.368082 2.661392 3.309851 2.044022 9.770494 39 N 2.280424 2.605517 3.801260 3.163915 9.360771 40 N 2.299506 3.948786 4.331543 2.440588 10.647593 41 H 3.142571 3.546996 4.783118 3.926437 9.805365 42 H 2.486305 4.275095 4.351072 2.259039 11.294536 43 H 3.187294 4.583689 5.200683 3.421443 11.109693 36 37 38 39 40 36 H 0.000000 37 H 2.498306 0.000000 38 C 9.297077 8.767408 0.000000 39 N 8.828398 8.353107 1.266965 0.000000 40 N 10.536188 10.089657 1.375536 2.357429 0.000000 41 H 9.538100 9.162610 1.887980 1.001842 2.464923 42 H 11.066738 10.506821 2.045709 3.189992 0.993571 43 H 11.141403 10.741119 2.021687 2.577282 0.993451 41 42 43 41 H 0.000000 42 H 3.389996 0.000000 43 H 2.280096 1.662887 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -4.984765 -1.530482 -0.010929 2 6 0 -5.879554 -1.152804 1.165232 3 8 0 -5.521950 -1.026969 -1.205040 4 7 0 -1.303340 -1.446783 -0.188781 5 6 0 -2.144186 0.771428 0.135467 6 6 0 -3.380085 0.291898 0.210624 7 7 0 -3.617696 -1.057657 0.136277 8 6 0 -2.576449 -1.945207 -0.176360 9 1 0 -4.884902 -2.599801 -0.058114 10 1 0 -6.823376 -1.677852 1.071451 11 1 0 -5.423293 -1.432352 2.108325 12 1 0 -6.107283 -0.093981 1.177824 13 1 0 -5.827189 -1.740206 -1.748200 14 6 0 -1.093044 -0.182802 -0.058634 15 8 0 -2.834531 -3.087759 -0.434693 16 7 0 0.166683 0.285319 -0.101736 17 8 0 -1.877408 2.102616 0.258058 18 1 0 0.871707 -0.406456 -0.181413 19 6 0 0.473998 1.662403 -0.027539 20 6 0 -0.594371 2.548261 0.150734 21 6 0 -0.418019 3.910322 0.228286 22 6 0 1.759121 2.197768 -0.139127 23 6 0 0.863488 4.424627 0.127417 24 6 0 1.932948 3.578516 -0.052458 25 8 0 2.921898 1.533308 -0.332489 26 1 0 2.935093 3.952895 -0.136061 27 6 0 3.106975 0.138810 -0.389626 28 6 0 4.606903 -0.080352 -0.525428 29 1 0 2.601692 -0.279600 -1.253950 30 1 0 2.765747 -0.339054 0.518339 31 7 0 4.936792 -1.477266 -0.673412 32 1 0 5.102158 0.324121 0.345531 33 1 0 4.966185 0.448606 -1.399844 34 1 0 5.153202 -1.819225 -1.579035 35 1 0 -4.220382 0.939782 0.342354 36 1 0 -1.279312 4.535376 0.365721 37 1 0 1.024709 5.485031 0.189159 38 6 0 4.985081 -2.334292 0.391870 39 7 0 4.606080 -1.940416 1.534858 40 7 0 5.405485 -3.603155 0.067300 41 1 0 4.705093 -2.653590 2.231468 42 1 0 6.015646 -3.717033 -0.708534 43 1 0 5.614159 -4.205090 0.829582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2909346 0.1165590 0.0865893 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2166.8401133995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.12D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999968 -0.007917 -0.000277 0.001262 Ang= -0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.62260652 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0015 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 0.004359186 0.000390616 0.001888096 2 6 -0.001215682 0.000378357 -0.001823333 3 8 0.001654959 -0.001315980 0.003534507 4 7 0.000108482 0.000930337 0.000600996 5 6 -0.000366988 -0.000604809 0.000361612 6 6 0.001076482 0.001309274 0.001344672 7 7 -0.005361582 -0.001783098 -0.002632958 8 6 0.000182232 -0.003963047 -0.003724366 9 1 0.000277489 -0.002103936 0.000522142 10 1 0.000227218 -0.000009962 -0.000592242 11 1 -0.000134551 0.000132004 -0.000684507 12 1 -0.001582645 0.000495422 -0.000077876 13 1 -0.001909195 0.001645421 -0.001223373 14 6 0.000707439 0.002346644 0.000393447 15 8 0.000848875 0.004586420 0.001353890 16 7 -0.000653854 -0.001337288 0.000974449 17 8 0.000127477 0.000153811 -0.000312591 18 1 0.000135384 -0.000565862 -0.000386045 19 6 0.000014741 0.000513180 -0.000776286 20 6 -0.001178371 0.000057574 -0.000141712 21 6 0.001164305 0.000419989 -0.000012790 22 6 0.000715147 0.000694521 0.001036586 23 6 0.000219496 0.001216934 -0.000451820 24 6 0.000000264 -0.001022338 0.000162669 25 8 -0.000073576 -0.001765947 -0.000630873 26 1 0.000113985 0.000120743 0.000018312 27 6 -0.000323814 0.000221955 0.000968004 28 6 0.000753792 -0.000575978 0.000097192 29 1 0.000068715 -0.000112614 -0.000212598 30 1 -0.000177396 0.000120366 -0.000428940 31 7 -0.001245156 0.003864376 0.000187454 32 1 0.000045422 -0.000002438 -0.000135672 33 1 0.000029748 -0.000038685 0.000278053 34 1 0.001181067 -0.000713864 0.000061450 35 1 0.000791483 -0.001347466 0.000656855 36 1 -0.000080464 -0.000009805 -0.000004547 37 1 0.000009291 -0.000146039 0.000020113 38 6 -0.002796778 -0.005375077 0.002734133 39 7 0.000080589 0.000959139 -0.000403395 40 7 0.004290703 -0.000520698 -0.002063177 41 1 -0.000370880 0.000302897 -0.000089938 42 1 -0.001825956 0.001345816 -0.001398916 43 1 0.000112918 0.001109136 0.001013323 ------------------------------------------------------------------- Cartesian Forces: Max 0.005375077 RMS 0.001481826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004216341 RMS 0.000987228 Search for a local minimum. Step number 11 out of a maximum of 233 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= -2.20D-03 DEPred=-1.66D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 2.3441D+00 2.6054D+00 Trust test= 1.32D+00 RLast= 8.68D-01 DXMaxT set to 2.34D+00 ITU= 1 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00075 0.00254 0.00261 0.00885 0.00924 Eigenvalues --- 0.00971 0.01038 0.01089 0.01185 0.01251 Eigenvalues --- 0.01288 0.01457 0.01462 0.01601 0.01630 Eigenvalues --- 0.01743 0.01781 0.01852 0.01910 0.01982 Eigenvalues --- 0.02068 0.02111 0.02140 0.02180 0.02289 Eigenvalues --- 0.02339 0.02348 0.02475 0.02576 0.02702 Eigenvalues --- 0.03359 0.04275 0.05201 0.05377 0.05492 Eigenvalues --- 0.05594 0.05645 0.05710 0.05971 0.08580 Eigenvalues --- 0.08825 0.09295 0.10966 0.12773 0.13517 Eigenvalues --- 0.15522 0.15720 0.15974 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16017 0.16049 Eigenvalues --- 0.16083 0.16247 0.16404 0.18249 0.21026 Eigenvalues --- 0.21854 0.21998 0.22100 0.22123 0.23184 Eigenvalues --- 0.23513 0.23540 0.23755 0.24668 0.24903 Eigenvalues --- 0.24943 0.24978 0.24984 0.25122 0.25398 Eigenvalues --- 0.26358 0.27716 0.28660 0.31542 0.33307 Eigenvalues --- 0.33543 0.33563 0.33608 0.33751 0.33795 Eigenvalues --- 0.33971 0.34206 0.34795 0.35094 0.36186 Eigenvalues --- 0.36507 0.36799 0.37077 0.38247 0.38620 Eigenvalues --- 0.38916 0.38933 0.39048 0.39135 0.39765 Eigenvalues --- 0.40755 0.41722 0.42217 0.42818 0.43751 Eigenvalues --- 0.43967 0.45151 0.46124 0.46731 0.46971 Eigenvalues --- 0.48999 0.49270 0.51697 0.55586 0.56623 Eigenvalues --- 0.57412 0.58088 0.58681 0.63800 0.68768 Eigenvalues --- 0.75920 0.77945 0.92044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.56631936D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.17689602 RMS(Int)= 0.09195685 Iteration 2 RMS(Cart)= 0.11998441 RMS(Int)= 0.05129353 Iteration 3 RMS(Cart)= 0.06243258 RMS(Int)= 0.02537052 Iteration 4 RMS(Cart)= 0.01869424 RMS(Int)= 0.01616541 Iteration 5 RMS(Cart)= 0.00160537 RMS(Int)= 0.01608880 Iteration 6 RMS(Cart)= 0.00004222 RMS(Int)= 0.01608878 Iteration 7 RMS(Cart)= 0.00000806 RMS(Int)= 0.01608878 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.01608878 Iteration 9 RMS(Cart)= 0.00000031 RMS(Int)= 0.01608878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88246 -0.00334 0.01598 -0.01081 0.00517 2.88763 R2 2.65101 -0.00179 0.00330 -0.00491 -0.00162 2.64939 R3 2.74766 0.00166 -0.00602 0.01497 0.00895 2.75660 R4 2.03147 -0.00091 0.00176 -0.00113 0.00063 2.03210 R5 2.04865 0.00013 -0.00082 0.00028 -0.00054 2.04811 R6 2.04906 -0.00039 0.00108 -0.00172 -0.00064 2.04842 R7 2.04678 0.00092 0.00071 0.00183 0.00253 2.04931 R8 1.78966 -0.00112 0.00345 -0.00163 0.00182 1.79148 R9 2.58374 0.00019 -0.00043 0.00104 -0.00030 2.58344 R10 2.43387 -0.00043 -0.00059 -0.00068 -0.00141 2.43246 R11 2.50917 -0.00012 -0.00461 -0.00013 -0.00399 2.50518 R12 2.70774 0.00068 0.00388 0.00201 0.00633 2.71407 R13 2.57604 -0.00025 -0.00213 -0.00034 -0.00257 2.57347 R14 2.59332 -0.00188 0.01794 -0.00055 0.01745 2.61078 R15 2.02051 0.00132 -0.00131 0.00129 -0.00001 2.02050 R16 2.65214 0.00262 -0.01660 0.00309 -0.01394 2.63821 R17 2.26670 0.00131 0.00481 0.00122 0.00603 2.27273 R18 2.54090 -0.00096 0.00521 -0.00167 0.00343 2.54433 R19 1.87260 -0.00034 0.00128 -0.00039 0.00090 1.87350 R20 2.67001 -0.00081 0.00827 -0.00218 0.00618 2.67619 R21 2.57468 -0.00009 -0.00257 -0.00029 -0.00274 2.57194 R22 2.64422 -0.00037 0.00465 -0.00007 0.00478 2.64900 R23 2.63927 -0.00084 0.00033 -0.00204 -0.00173 2.63754 R24 2.59954 -0.00120 0.00078 -0.00217 -0.00140 2.59814 R25 2.61640 -0.00018 0.00236 0.00034 0.00271 2.61911 R26 2.02775 0.00002 -0.00069 0.00009 -0.00059 2.02715 R27 2.63493 -0.00036 0.00294 0.00022 0.00317 2.63809 R28 2.55703 -0.00108 0.00853 -0.00168 0.00685 2.56388 R29 2.59932 -0.00130 0.00069 -0.00231 -0.00160 2.59772 R30 2.03026 0.00004 -0.00092 0.00013 -0.00079 2.02947 R31 2.02778 -0.00001 -0.00038 -0.00002 -0.00040 2.02738 R32 2.66052 0.00007 -0.00121 0.00040 -0.00081 2.65971 R33 2.87602 0.00013 0.00142 0.00086 0.00228 2.87831 R34 2.05054 0.00023 -0.00001 0.00044 0.00043 2.05097 R35 2.04334 -0.00043 0.00182 -0.00140 0.00041 2.04376 R36 2.72678 0.00013 -0.00103 0.00122 0.00019 2.72697 R37 2.04182 -0.00012 0.00135 -0.00008 0.00127 2.04309 R38 2.04709 -0.00024 0.00225 -0.00082 0.00143 2.04852 R39 1.87447 0.00017 0.00098 0.00046 0.00144 1.87592 R40 2.58530 -0.00154 0.00263 -0.00329 -0.00066 2.58464 R41 2.39422 -0.00061 -0.00400 -0.00153 -0.00554 2.38868 R42 2.59939 0.00392 0.02309 0.01979 0.04288 2.64226 R43 1.89321 -0.00008 0.00064 -0.00014 0.00050 1.89371 R44 1.87758 0.00203 0.00575 0.00661 0.01236 1.88994 R45 1.87735 0.00141 0.00577 0.00533 0.01111 1.88846 A1 1.92074 0.00004 -0.00824 -0.01859 -0.02664 1.89410 A2 1.97465 -0.00310 -0.00954 -0.00736 -0.01684 1.95781 A3 1.91201 0.00079 0.01339 0.00202 0.01519 1.92720 A4 1.90656 0.00056 0.02953 0.00305 0.03240 1.93896 A5 1.93396 -0.00029 0.01522 -0.00051 0.01490 1.94886 A6 1.81375 0.00208 -0.04082 0.02373 -0.01720 1.79655 A7 1.90085 -0.00042 0.00548 0.00243 0.00793 1.90878 A8 1.93905 -0.00068 -0.00386 -0.00706 -0.01102 1.92803 A9 1.95450 -0.00074 -0.00199 -0.00616 -0.00824 1.94625 A10 1.89306 0.00066 0.00916 0.00532 0.01451 1.90756 A11 1.86650 0.00095 -0.00150 0.00803 0.00655 1.87305 A12 1.90751 0.00034 -0.00666 -0.00158 -0.00845 1.89906 A13 1.91909 0.00047 -0.00180 0.00494 0.00314 1.92223 A14 2.10468 0.00014 -0.00627 0.00106 -0.01009 2.09459 A15 2.03754 -0.00008 0.00053 -0.00060 -0.00064 2.03690 A16 2.12909 0.00021 0.00108 0.00152 0.00319 2.13228 A17 2.11641 -0.00014 -0.00188 -0.00094 -0.00329 2.11312 A18 2.10976 0.00007 -0.00582 -0.00030 -0.00752 2.10224 A19 2.11724 0.00103 0.00465 0.00484 0.01011 2.12735 A20 2.05612 -0.00110 0.00106 -0.00447 -0.00273 2.05338 A21 2.08067 -0.00353 -0.05549 -0.00305 -0.06103 2.01965 A22 2.05936 0.00326 0.01756 0.01910 0.03034 2.08970 A23 2.10078 0.00060 -0.00811 0.00377 -0.01215 2.08863 A24 2.05140 -0.00107 0.00158 -0.00250 -0.00401 2.04739 A25 2.14793 -0.00310 0.01385 -0.01056 0.00473 2.15267 A26 2.08373 0.00422 -0.01567 0.01359 -0.00062 2.08310 A27 2.15013 0.00026 -0.00052 0.00117 -0.00072 2.14942 A28 2.08450 0.00022 -0.00287 0.00069 -0.00100 2.08350 A29 2.04855 -0.00048 0.00339 -0.00187 0.00166 2.05021 A30 2.01098 -0.00061 0.00629 -0.00241 0.00310 2.01408 A31 2.14292 0.00076 -0.00636 0.00304 -0.00463 2.13830 A32 2.12925 -0.00015 0.00113 -0.00048 -0.00011 2.12914 A33 2.09050 0.00005 0.00196 0.00123 0.00267 2.09316 A34 2.04615 -0.00014 -0.00053 -0.00108 -0.00164 2.04452 A35 2.17675 0.00040 0.00006 0.00172 0.00181 2.17856 A36 2.06015 -0.00026 0.00038 -0.00060 -0.00025 2.05990 A37 2.11996 -0.00006 0.00113 -0.00063 0.00050 2.12046 A38 2.02656 -0.00015 0.00063 0.00000 0.00066 2.02722 A39 2.13667 0.00021 -0.00176 0.00063 -0.00116 2.13550 A40 2.07414 -0.00001 0.00097 0.00004 0.00101 2.07514 A41 2.07269 0.00008 -0.00128 0.00054 -0.00073 2.07196 A42 2.13636 -0.00008 0.00031 -0.00058 -0.00027 2.13609 A43 2.08212 0.00005 0.00100 0.00008 0.00107 2.08318 A44 2.23178 0.00106 -0.00372 0.00369 -0.00003 2.23175 A45 1.96928 -0.00110 0.00276 -0.00379 -0.00103 1.96825 A46 2.09518 -0.00012 0.00082 -0.00066 0.00017 2.09535 A47 2.09595 -0.00008 0.00165 -0.00072 0.00092 2.09686 A48 2.09206 0.00020 -0.00247 0.00139 -0.00109 2.09097 A49 2.11804 0.00014 -0.00141 0.00059 -0.00080 2.11723 A50 2.04550 -0.00022 0.00312 -0.00156 0.00155 2.04705 A51 2.11964 0.00009 -0.00173 0.00098 -0.00075 2.11889 A52 2.22075 0.00158 -0.00760 0.00551 -0.00208 2.21867 A53 1.85023 -0.00048 0.00207 -0.00279 -0.00072 1.84951 A54 1.93162 0.00007 -0.00023 0.00010 -0.00014 1.93148 A55 1.94139 0.00033 -0.00463 0.00220 -0.00243 1.93896 A56 1.90956 0.00012 -0.00240 -0.00262 -0.00502 1.90454 A57 1.89895 -0.00008 0.00523 0.00208 0.00731 1.90626 A58 1.92997 0.00002 0.00015 0.00083 0.00099 1.93096 A59 1.95398 0.00098 0.00013 0.00711 0.00723 1.96121 A60 1.90276 -0.00007 -0.00488 0.00119 -0.00368 1.89908 A61 1.90560 -0.00048 0.00692 -0.00465 0.00226 1.90786 A62 1.91801 -0.00034 -0.00454 0.00065 -0.00389 1.91412 A63 1.89031 -0.00020 0.00064 -0.00258 -0.00197 1.88835 A64 1.89215 0.00009 0.00197 -0.00207 -0.00009 1.89206 A65 2.06833 -0.00008 0.00588 0.00082 0.00099 2.06931 A66 2.13491 0.00097 -0.00243 0.00703 -0.00100 2.13391 A67 2.07974 -0.00088 0.00151 -0.00659 -0.01067 2.06907 A68 2.09112 0.00195 -0.00406 0.00966 0.00499 2.09612 A69 1.98768 -0.00259 0.00443 -0.00852 -0.00470 1.98298 A70 2.20318 0.00067 -0.00267 0.00393 0.00065 2.20383 A71 1.95673 -0.00007 0.00806 -0.00110 0.00696 1.96368 A72 2.06879 -0.00154 -0.10816 -0.03758 -0.20006 1.86874 A73 2.02869 -0.00022 -0.09899 -0.02510 -0.18123 1.84746 A74 1.98309 0.00044 -0.10279 -0.02487 -0.29545 1.68765 D1 1.17297 0.00040 -0.02958 -0.02775 -0.05743 1.11554 D2 -3.02616 0.00053 -0.01716 -0.02394 -0.04127 -3.06742 D3 -0.88769 -0.00006 -0.03003 -0.03551 -0.06559 -0.95327 D4 -2.97207 -0.00103 -0.00411 -0.04273 -0.04667 -3.01873 D5 -0.88801 -0.00090 0.00831 -0.03893 -0.03050 -0.91851 D6 1.25046 -0.00148 -0.00456 -0.05050 -0.05482 1.19564 D7 -0.95747 0.00021 -0.05192 -0.01639 -0.06838 -1.02585 D8 1.12659 0.00034 -0.03950 -0.01259 -0.05222 1.07437 D9 -3.01813 -0.00024 -0.05237 -0.02416 -0.07654 -3.09467 D10 -1.94484 -0.00288 -0.57160 -0.20786 -0.77952 -2.72436 D11 2.16053 0.00062 -0.57426 -0.18805 -0.76193 1.39860 D12 0.17254 -0.00204 -0.55030 -0.21806 -0.76868 -0.59614 D13 -1.08394 0.00140 -0.54635 0.01303 -0.53272 -1.61666 D14 2.36491 0.00011 -0.34959 -0.05751 -0.40712 1.95779 D15 1.06208 -0.00029 -0.54184 -0.01380 -0.55531 0.50678 D16 -1.77225 -0.00158 -0.34508 -0.08434 -0.42971 -2.20195 D17 3.12684 0.00075 -0.53158 -0.00039 -0.53198 2.59487 D18 0.29251 -0.00054 -0.33482 -0.07093 -0.40638 -0.11387 D19 -0.12599 -0.00076 -0.14747 0.00630 -0.14197 -0.26796 D20 2.99861 0.00239 -0.17383 0.04270 -0.13311 2.86550 D21 0.02570 0.00049 0.03106 0.00353 0.03416 0.05987 D22 -3.11786 0.00053 0.02735 -0.00280 0.02417 -3.09369 D23 0.02640 -0.00049 -0.00544 -0.01306 -0.01914 0.00725 D24 -3.12809 -0.00077 -0.02109 -0.00641 -0.02871 3.12639 D25 -3.09679 -0.00019 0.01959 -0.01190 0.00749 -3.08930 D26 0.03191 -0.00047 0.00394 -0.00525 -0.00208 0.02983 D27 0.02752 0.00028 0.04906 -0.00016 0.04908 0.07659 D28 -3.11215 0.00023 0.05270 0.00604 0.05890 -3.05325 D29 -3.13234 -0.00002 0.02424 -0.00129 0.02283 -3.10951 D30 0.01118 -0.00006 0.02788 0.00492 0.03266 0.04384 D31 -3.12203 -0.00025 -0.01201 -0.00171 -0.01381 -3.13585 D32 0.03879 0.00006 0.01413 -0.00050 0.01393 0.05272 D33 -2.95700 -0.00173 0.08547 -0.05219 0.02889 -2.92811 D34 -0.13011 0.00005 -0.11318 0.02276 -0.08899 -0.21910 D35 0.19704 -0.00147 0.10057 -0.05867 0.03797 0.23501 D36 3.02394 0.00030 -0.09808 0.01628 -0.07991 2.94402 D37 3.00903 0.00115 -0.01578 0.05111 0.03126 3.04029 D38 -0.11623 -0.00182 0.00951 0.01634 0.02271 -0.09351 D39 0.17837 0.00059 0.18923 -0.01907 0.17030 0.34867 D40 -2.94688 -0.00238 0.21452 -0.05384 0.16175 -2.78513 D41 -0.06070 0.00020 0.00345 0.01862 0.02217 -0.03854 D42 3.09025 -0.00001 -0.04918 0.00074 -0.04827 3.04197 D43 3.07904 0.00024 -0.00005 0.01267 0.01273 3.09177 D44 -0.05320 0.00003 -0.05268 -0.00522 -0.05771 -0.11091 D45 0.04458 -0.00002 0.03552 0.00115 0.03656 0.08114 D46 -3.07952 -0.00000 0.04276 -0.00145 0.04113 -3.03839 D47 -3.08703 -0.00025 -0.02071 -0.01792 -0.03848 -3.12551 D48 0.07205 -0.00023 -0.01347 -0.02052 -0.03391 0.03814 D49 -0.04805 -0.00006 -0.03248 -0.00388 -0.03650 -0.08455 D50 3.09378 -0.00006 -0.03580 -0.00199 -0.03798 3.05580 D51 0.00793 0.00005 0.00884 0.00365 0.01235 0.02028 D52 -3.13391 0.00005 0.01238 0.00164 0.01392 -3.11999 D53 3.13324 0.00005 0.00210 0.00610 0.00812 3.14136 D54 -0.00861 0.00005 0.00563 0.00409 0.00970 0.00109 D55 3.13841 -0.00018 -0.00721 -0.00397 -0.01110 3.12731 D56 -0.00036 -0.00003 -0.01689 0.00324 -0.01358 -0.01395 D57 0.01444 -0.00017 0.00009 -0.00659 -0.00649 0.00795 D58 -3.12433 -0.00001 -0.00959 0.00063 -0.00897 -3.13330 D59 3.14043 0.00007 -0.00213 -0.00132 -0.00338 3.13705 D60 -0.00020 0.00000 -0.00134 -0.00199 -0.00328 -0.00349 D61 -0.00092 0.00007 -0.00549 0.00059 -0.00488 -0.00580 D62 -3.14155 0.00000 -0.00470 -0.00008 -0.00478 3.13685 D63 0.00449 -0.00007 -0.00045 -0.00273 -0.00318 0.00131 D64 -3.13740 -0.00007 0.00310 -0.00145 0.00164 -3.13576 D65 -3.13809 0.00001 -0.00127 -0.00203 -0.00328 -3.14138 D66 0.00320 0.00001 0.00228 -0.00075 0.00154 0.00474 D67 -0.01134 0.00017 -0.00589 0.00465 -0.00123 -0.01257 D68 3.13457 0.00007 -0.00188 0.00209 0.00021 3.13478 D69 3.12784 0.00004 0.00238 -0.00152 0.00089 3.12873 D70 -0.00943 -0.00006 0.00639 -0.00408 0.00233 -0.00710 D71 -0.06830 -0.00073 -0.04782 -0.03103 -0.07884 -0.14714 D72 3.07596 -0.00058 -0.05698 -0.02420 -0.08119 2.99477 D73 0.00165 -0.00005 0.00612 0.00012 0.00622 0.00787 D74 3.13874 0.00006 0.00194 0.00278 0.00473 -3.13972 D75 -3.13964 -0.00005 0.00257 -0.00116 0.00141 -3.13823 D76 -0.00255 0.00006 -0.00160 0.00150 -0.00008 -0.00263 D77 -3.07361 0.00006 0.06357 0.03048 0.09405 -2.97955 D78 1.14063 0.00016 0.06535 0.03519 0.10053 1.24116 D79 -1.01214 -0.00015 0.06860 0.03249 0.10108 -0.91106 D80 -3.08330 0.00013 -0.00101 0.01034 0.00932 -3.07398 D81 1.07398 -0.00004 0.00801 0.00404 0.01205 1.08602 D82 -0.99027 0.00018 0.00445 0.00853 0.01299 -0.97728 D83 -0.99981 -0.00000 -0.00138 0.00751 0.00612 -0.99369 D84 -3.12572 -0.00017 0.00764 0.00121 0.00885 -3.11687 D85 1.09322 0.00005 0.00408 0.00570 0.00979 1.10301 D86 1.11042 0.00005 0.00056 0.00821 0.00875 1.11917 D87 -1.01549 -0.00011 0.00958 0.00191 0.01148 -1.00401 D88 -3.07973 0.00010 0.00602 0.00640 0.01242 -3.06731 D89 1.77803 -0.00060 -0.07263 -0.05721 -0.12995 1.64808 D90 -1.38552 0.00005 0.04232 0.01001 0.05244 -1.33308 D91 -2.38802 -0.00027 -0.08189 -0.05050 -0.13250 -2.52052 D92 0.73162 0.00037 0.03306 0.01673 0.04989 0.78151 D93 -0.32393 -0.00048 -0.08172 -0.05414 -0.13596 -0.45989 D94 2.79571 0.00017 0.03323 0.01309 0.04643 2.84214 D95 0.12288 -0.00060 0.03069 -0.07798 -0.04674 0.07614 D96 -3.06809 0.00009 -0.04720 0.02649 -0.02017 -3.08826 D97 -3.04080 0.00005 0.14656 -0.01025 0.13577 -2.90503 D98 0.05141 0.00075 0.06866 0.09422 0.16233 0.21374 D99 -3.12422 0.00077 -0.02073 0.08315 0.06253 -3.06168 D100 0.07336 0.00007 0.06754 -0.03494 0.03248 0.10584 D101 0.49214 0.00088 0.46808 0.05678 0.44904 0.94118 D102 2.95195 -0.00087 -0.21969 -0.08056 -0.22433 2.72762 D103 -2.70257 0.00166 0.38428 0.16932 0.47768 -2.22489 D104 -0.24276 -0.00008 -0.30349 0.03198 -0.19569 -0.43846 Item Value Threshold Converged? Maximum Force 0.004216 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 2.332453 0.001800 NO RMS Displacement 0.336857 0.001200 NO Predicted change in Energy=-1.244997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.800762 -5.342614 2.342645 2 6 0 7.294886 -5.379522 3.788147 3 8 0 6.261251 -6.596851 2.024186 4 7 0 5.171060 -2.288595 1.037627 5 6 0 3.533827 -3.832389 1.860918 6 6 0 4.500962 -4.641735 2.269635 7 7 0 5.826068 -4.280201 2.120950 8 6 0 6.159070 -3.193139 1.310740 9 1 0 7.603228 -5.075482 1.678534 10 1 0 8.102296 -6.097445 3.873717 11 1 0 7.651144 -4.401899 4.092024 12 1 0 6.510772 -5.692939 4.468563 13 1 0 6.287079 -6.734698 1.086608 14 6 0 3.940318 -2.592462 1.260843 15 8 0 7.279259 -3.097536 0.883577 16 7 0 2.973574 -1.713628 0.935500 17 8 0 2.216728 -4.126147 2.043985 18 1 0 3.290690 -0.850735 0.564354 19 6 0 1.595834 -2.023718 1.041492 20 6 0 1.260845 -3.265060 1.599948 21 6 0 -0.041573 -3.685625 1.730773 22 6 0 0.557357 -1.197389 0.609285 23 6 0 -1.061277 -2.850705 1.301787 24 6 0 -0.763493 -1.625276 0.754685 25 8 0 0.652106 0.028871 0.036505 26 1 0 -1.535595 -0.961244 0.417181 27 6 0 1.811811 0.814217 -0.102274 28 6 0 1.339021 2.176852 -0.591797 29 1 0 2.480083 0.383300 -0.840957 30 1 0 2.317614 0.932511 0.846321 31 7 0 2.436436 3.072347 -0.867771 32 1 0 0.693893 2.612249 0.158628 33 1 0 0.766924 2.051386 -1.503985 34 1 0 2.780371 3.129262 -1.797237 35 1 0 4.292110 -5.578958 2.739937 36 1 0 -0.231136 -4.649060 2.162738 37 1 0 -2.086014 -3.156893 1.399404 38 6 0 3.133881 3.700741 0.126906 39 7 0 2.880523 3.444019 1.338388 40 7 0 4.114680 4.578419 -0.345056 41 1 0 3.404510 4.018980 1.970115 42 1 0 3.664184 5.210314 -0.975916 43 1 0 4.267930 5.237475 0.390349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528069 0.000000 3 O 1.401998 2.379464 0.000000 4 N 3.699464 4.650787 4.552240 0.000000 5 C 3.631213 4.500377 3.886869 2.396172 0.000000 6 C 2.405337 3.264386 2.642223 2.739370 1.325685 7 N 1.458732 2.479007 2.359156 2.359898 2.350005 8 C 2.469178 3.493979 3.479182 1.367096 2.757397 9 H 1.075339 2.153598 2.057898 3.754056 4.258940 10 H 2.146611 1.083811 2.656994 5.580581 5.482039 11 H 2.160653 1.083977 3.320478 4.466118 4.717466 12 H 2.174017 1.084450 2.618071 5.015547 4.373061 13 H 1.944067 3.185983 0.948009 4.584291 4.074721 14 C 4.112879 5.040644 4.690901 1.287201 1.436226 15 O 2.719966 3.693810 3.818709 2.263320 3.939983 16 N 5.458660 6.344297 5.986646 2.273755 2.378955 17 O 4.752091 5.513686 4.739508 3.621800 1.361821 18 H 5.971592 6.851010 6.631229 2.413964 3.260438 19 C 6.308673 7.161335 6.606463 3.585027 2.774629 20 C 5.963096 6.757870 6.023692 4.069333 2.357204 21 C 7.066651 7.805492 6.948879 5.440927 3.580777 22 C 7.692044 8.543400 7.980636 4.760301 4.167635 23 C 8.312921 9.077574 8.256808 6.263208 4.731945 24 C 8.576606 9.393280 8.699150 5.978208 4.956012 25 O 8.483933 9.351580 8.905817 5.176277 5.151905 26 H 9.612423 10.433694 9.753632 6.864841 6.002240 27 C 8.292999 9.141219 8.901870 4.712894 5.330141 28 C 9.745970 10.571424 10.394690 6.105715 6.851566 29 H 7.847910 8.821624 8.439716 4.231958 5.116888 30 H 7.855877 8.559750 8.580847 4.307467 5.021240 31 N 10.008281 10.803526 10.792869 6.312559 7.505024 32 H 10.263705 10.982482 10.921690 6.695964 7.245438 33 H 10.289558 11.217813 10.836403 6.685181 7.321006 34 H 10.250602 11.134485 11.014403 6.565441 7.900276 35 H 2.550889 3.186719 2.329361 3.807480 2.097182 36 H 7.068308 7.734115 6.779689 6.001783 3.864323 37 H 9.200102 9.932142 9.049890 7.317783 5.679076 38 C 10.006887 10.638130 10.927970 6.391530 7.740465 39 N 9.673765 10.165765 10.616907 6.180605 7.324340 40 N 10.623826 11.240892 11.623586 7.084041 8.714666 41 H 9.965578 10.333058 10.993624 6.616323 7.853193 42 H 11.498490 12.166467 12.456104 7.909404 9.478138 43 H 11.052827 11.551109 12.111731 7.607650 9.217587 6 7 8 9 10 6 C 0.000000 7 N 1.381565 0.000000 8 C 2.401507 1.396078 0.000000 9 H 3.187725 1.996622 2.400850 0.000000 10 H 4.202592 3.399379 4.333586 2.472308 0.000000 11 H 3.647228 2.689023 3.379782 2.506181 1.768069 12 H 3.159059 2.824170 4.042838 3.059245 1.746544 13 H 2.995039 2.703137 3.550952 2.199004 3.386603 14 C 2.351915 2.672882 2.299165 4.444858 6.036064 15 O 3.467657 2.245341 1.202677 2.156196 4.314833 16 N 3.561831 4.016131 3.532300 5.769563 7.358992 17 O 2.352546 3.613446 4.117064 5.481713 6.471001 18 H 4.329484 4.540085 3.777771 6.139044 7.850567 19 C 4.099039 4.914451 4.718385 6.768151 8.182346 20 C 3.583583 4.705658 4.907282 6.596182 7.745830 21 C 4.673237 5.910581 6.234336 7.770290 8.759663 22 C 5.492932 6.288735 5.987841 8.113396 9.570432 23 C 5.923092 7.081667 7.228468 8.953502 10.056202 24 C 6.253685 7.234474 7.119639 9.097221 10.408211 25 O 6.450979 7.048610 6.506280 8.778882 10.380813 26 H 7.308736 8.253023 8.061493 10.101289 11.455005 27 C 6.528775 6.856390 6.078994 8.449872 10.156268 28 C 8.042312 8.317819 7.462527 9.848402 11.582171 29 H 6.245856 6.458851 5.563782 7.898908 9.789662 30 H 6.153458 6.411419 5.656275 8.045263 9.594162 31 N 8.579781 8.630296 7.606590 9.978302 11.775769 32 H 8.459930 8.814522 8.055932 10.447499 12.022690 33 H 8.542899 8.878293 8.031373 10.375728 12.211912 34 H 8.938024 8.917881 7.813314 10.132065 12.067092 35 H 1.069200 2.103079 3.349668 3.513341 4.008965 36 H 4.733311 6.068569 6.609110 7.860887 8.629679 37 H 6.808106 8.023933 8.245640 9.881311 10.889019 38 C 8.721073 8.655606 7.620945 9.970190 11.607247 39 N 8.298944 8.303747 7.402803 9.746873 11.168452 40 N 9.591511 9.353352 8.204773 10.462442 12.152086 41 H 8.734982 8.646566 7.748356 10.021152 11.315252 42 H 10.406569 10.214412 9.059320 11.329597 13.079801 43 H 10.059067 9.798415 8.689003 10.915160 12.462609 11 12 13 14 15 11 H 0.000000 12 H 1.763240 0.000000 13 H 4.041676 3.545831 0.000000 14 C 5.005984 5.148753 4.764007 0.000000 15 O 3.483360 4.492084 3.775525 3.397934 0.000000 16 N 6.250609 6.389775 6.017748 1.346400 4.522922 17 O 5.814068 5.174189 4.928373 2.436445 5.294697 18 H 6.638433 7.004193 6.623603 1.985127 4.588976 19 C 7.185282 7.025996 6.648545 2.422435 5.786133 20 C 6.952609 6.456414 6.129023 2.783335 6.063213 21 C 8.078766 7.379569 7.054334 4.155875 7.393117 22 C 8.527613 8.399235 7.982440 3.716879 6.990691 23 C 9.278896 8.685775 8.314447 5.008425 8.354661 24 C 9.468558 9.124347 8.713606 4.828818 8.177409 25 O 9.223096 9.311618 8.865749 4.379810 7.376389 26 H 10.475627 10.175788 9.745518 5.775661 9.082011 27 C 8.882445 9.236659 8.855934 4.241944 6.794608 28 C 10.249929 10.690550 10.330345 5.739806 8.079747 29 H 8.600716 9.019875 8.299074 3.924922 6.174328 30 H 8.212007 8.637117 8.637157 3.902618 6.392228 31 N 10.375794 11.041146 10.715651 6.235601 8.036641 32 H 10.633590 11.017612 10.932076 6.232429 8.746098 33 H 10.970538 11.341856 10.694791 6.267378 8.638423 34 H 10.729688 11.445845 10.858695 6.590558 8.136324 35 H 3.807455 2.814889 2.837099 3.351214 4.304253 36 H 8.118718 7.201377 6.927847 4.737514 7.774929 37 H 10.179022 9.473964 9.110830 6.054293 9.379656 38 C 10.088638 10.885523 10.943586 6.445197 7.998330 39 N 9.586437 10.317980 10.736586 6.129297 7.896054 40 N 10.622636 11.593662 11.608428 7.350568 8.393115 41 H 9.666830 10.498213 11.168320 6.670931 8.175514 42 H 11.574736 12.515045 12.402294 8.121740 9.249154 43 H 10.865822 11.880073 12.161195 7.884986 8.876023 16 17 18 19 20 16 N 0.000000 17 O 2.760761 0.000000 18 H 0.991412 3.751138 0.000000 19 C 1.416177 2.410541 2.115677 0.000000 20 C 2.404552 1.361011 3.319894 1.401792 0.000000 21 C 3.689490 2.322086 4.527816 2.432724 1.374876 22 C 2.492193 3.659167 2.755594 1.395728 2.398244 23 C 4.207984 3.594847 4.845958 2.794978 2.377570 24 C 3.742481 4.098581 4.131893 2.409862 2.738851 25 O 3.038702 4.872596 2.830982 2.472598 3.696607 26 H 4.600798 5.171366 4.829793 3.365184 3.811376 27 C 2.969288 5.401628 2.324552 3.067363 4.454393 28 C 4.487787 6.888070 3.783117 4.514241 5.867219 29 H 2.792211 5.359791 2.038339 3.181076 4.555776 30 H 2.727689 5.199480 2.050938 3.049319 4.393668 31 N 5.142554 7.768199 4.262780 5.506521 6.901766 32 H 4.951130 7.160976 4.347439 4.804699 6.077961 33 H 4.999573 7.269934 4.366890 4.875758 6.175999 34 H 5.564060 8.228829 4.655954 6.001225 7.398457 35 H 4.464897 2.627208 5.300198 4.774343 3.980235 36 H 4.515865 2.505908 5.420827 3.389312 2.111444 37 H 5.281822 4.457412 5.909706 3.868875 3.354607 38 C 5.476762 8.110274 4.575137 5.997623 7.362099 39 N 5.174196 7.631901 4.383181 5.624475 6.906773 40 N 6.521642 9.223840 5.566120 7.201063 8.570156 41 H 5.841141 8.231609 5.069836 6.375566 7.601944 42 H 7.216054 9.918893 6.264842 7.789687 9.178403 43 H 7.091571 9.727249 6.168595 7.764599 9.099384 21 22 23 24 25 21 C 0.000000 22 C 2.794239 0.000000 23 C 1.385971 2.415158 0.000000 24 C 2.391433 1.396020 1.374654 0.000000 25 O 4.141161 1.356749 3.581700 2.292576 0.000000 26 H 3.373407 2.114974 2.139526 1.072842 2.431311 27 C 5.200352 2.475182 4.863915 3.649341 1.407460 28 C 6.455153 3.665937 5.884166 4.548599 2.341033 29 H 5.434031 2.880739 5.252749 4.135364 2.058412 30 H 5.260722 2.773295 5.092845 4.005482 2.060652 31 N 7.652656 4.893187 7.212733 5.910970 3.642018 32 H 6.532669 3.838630 5.850752 4.520606 2.586601 33 H 6.635558 3.881285 5.936765 4.578385 2.544968 34 H 8.176362 5.427066 7.753851 6.455765 4.183843 35 H 4.835694 6.138910 6.178219 6.718032 7.211513 36 H 1.072723 3.866390 2.159734 3.377764 5.213830 37 H 2.137546 3.383985 1.073949 2.123812 4.416320 38 C 8.198433 5.555434 7.867728 6.629486 4.432834 39 N 7.715208 5.241313 7.427158 6.270352 4.280652 40 N 9.480397 6.850203 9.202962 7.968176 5.730043 41 H 8.443560 6.096609 8.220856 7.120894 5.218769 42 H 10.009822 7.295471 9.617585 8.326139 6.078237 43 H 9.999513 7.431269 9.728814 8.517353 6.350507 26 27 28 29 30 26 H 0.000000 27 C 3.824554 0.000000 28 C 4.373682 1.523134 0.000000 29 H 4.417734 1.085324 2.140310 0.000000 30 H 4.314822 1.081511 2.138741 1.781835 0.000000 31 N 5.804997 2.464811 1.443050 2.689534 2.744290 32 H 4.219872 2.133244 1.081156 3.026195 2.435347 33 H 4.250696 2.141768 1.084032 2.481336 3.029928 34 H 6.345348 3.028273 2.106575 2.923174 3.468178 35 H 7.789777 7.423122 8.942806 7.187126 7.062835 36 H 4.283523 6.257100 7.526349 6.457364 6.275588 37 H 2.467509 5.763487 6.644138 6.196888 6.034987 38 C 6.604723 3.183146 2.461767 3.517048 2.974382 39 N 6.305320 3.183318 2.776248 3.778610 2.620433 40 N 7.949495 4.419431 3.678680 4.529553 4.235738 41 H 7.184627 4.135456 3.771348 4.687735 3.459847 42 H 8.189416 4.849764 3.841331 4.971958 4.840806 43 H 8.491509 5.083347 4.348624 5.317473 4.748090 31 32 33 34 35 31 N 0.000000 32 H 2.074040 0.000000 33 H 2.057766 1.756184 0.000000 34 H 0.992692 2.906217 2.302559 0.000000 35 H 9.555321 9.311616 9.415942 9.935009 0.000000 36 H 8.713211 7.589384 7.703049 9.233247 4.653776 37 H 8.024716 6.523067 6.610227 8.568311 6.952978 38 C 1.367732 2.671959 3.314010 2.038108 9.709904 39 N 2.280896 2.620119 3.806023 3.152974 9.239645 40 N 2.314732 3.977600 4.351606 2.447298 10.617014 41 H 3.144340 3.550749 4.785149 3.920980 9.669585 42 H 2.467785 4.106063 4.318772 2.405509 11.428484 43 H 3.102420 4.440635 5.098696 3.382739 11.068712 36 37 38 39 40 36 H 0.000000 37 H 2.499963 0.000000 38 C 9.229687 8.711699 0.000000 39 N 8.709759 8.260887 1.264035 0.000000 40 N 10.503405 10.066121 1.398225 2.375708 0.000000 41 H 9.401592 9.053436 1.889956 1.002108 2.485424 42 H 11.055855 10.426748 1.943257 3.014950 1.000111 43 H 11.005750 10.576209 1.927957 2.457673 0.999330 41 42 43 41 H 0.000000 42 H 3.188386 0.000000 43 H 2.173910 1.493964 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.011356 -1.456573 -0.056510 2 6 0 -5.646851 -1.813033 1.286649 3 8 0 -5.760707 -0.427997 -0.644817 4 7 0 -1.327475 -1.431399 -0.394768 5 6 0 -2.141660 0.760755 0.127921 6 6 0 -3.372061 0.279190 0.235864 7 7 0 -3.610802 -1.072822 0.081631 8 6 0 -2.612512 -1.895343 -0.443640 9 1 0 -4.961890 -2.323987 -0.690150 10 1 0 -6.642154 -2.208193 1.119714 11 1 0 -5.049074 -2.554763 1.803860 12 1 0 -5.748408 -0.940497 1.922573 13 1 0 -5.640579 -0.433499 -1.585168 14 6 0 -1.101072 -0.185957 -0.161315 15 8 0 -2.913834 -2.958395 -0.918570 16 7 0 0.166433 0.268058 -0.171054 17 8 0 -1.857617 2.076874 0.332146 18 1 0 0.863054 -0.419149 -0.330311 19 6 0 0.483910 1.641999 -0.040471 20 6 0 -0.578526 2.523546 0.202688 21 6 0 -0.395613 3.880907 0.322674 22 6 0 1.766739 2.178541 -0.161010 23 6 0 0.885384 4.396991 0.205977 24 6 0 1.947681 3.556324 -0.027431 25 8 0 2.926634 1.517557 -0.402904 26 1 0 2.948260 3.932229 -0.119769 27 6 0 3.121324 0.123802 -0.424976 28 6 0 4.627492 -0.087669 -0.506673 29 1 0 2.652752 -0.314582 -1.300297 30 1 0 2.745735 -0.336046 0.478981 31 7 0 4.980595 -1.481630 -0.627440 32 1 0 5.086509 0.328598 0.379286 33 1 0 5.016656 0.436293 -1.372201 34 1 0 5.124155 -1.858006 -1.534726 35 1 0 -4.206706 0.907716 0.462826 36 1 0 -1.251042 4.502149 0.504428 37 1 0 1.051862 5.453636 0.301652 38 6 0 4.944298 -2.338935 0.437644 39 7 0 4.514501 -1.940610 1.557642 40 7 0 5.386042 -3.630040 0.132780 41 1 0 4.606014 -2.636227 2.273158 42 1 0 6.294558 -3.540691 -0.275679 43 1 0 5.686364 -4.027459 0.999109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2929938 0.1162480 0.0867992 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2167.8182528206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.12D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.017562 -0.001521 0.001355 Ang= -2.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.61533001 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0014 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 0.013543312 -0.000137433 0.002098523 2 6 -0.002630499 -0.002923861 -0.004644902 3 8 0.005038314 0.004880857 0.003273784 4 7 -0.000829902 -0.000193206 -0.002267656 5 6 -0.000973237 0.002982637 -0.000509604 6 6 0.000923281 0.008767249 0.007149596 7 7 -0.024776626 -0.014756208 -0.006312840 8 6 0.009128203 -0.001887757 -0.003533504 9 1 0.004671318 -0.005625310 0.002043031 10 1 0.000598613 0.000629037 -0.000571665 11 1 -0.000018873 -0.000629265 -0.001586733 12 1 -0.002329839 0.001063172 -0.001018148 13 1 0.000065811 0.001210991 -0.000381578 14 6 0.000087736 0.004452228 0.000611127 15 8 -0.003269145 0.005489421 0.004352874 16 7 -0.003030893 -0.003127051 0.001460505 17 8 -0.000254220 -0.000921211 -0.000179229 18 1 0.000089024 -0.001118457 -0.000621867 19 6 0.001843967 -0.000092583 -0.000481365 20 6 -0.001355815 0.001950870 -0.001464242 21 6 0.000428740 0.001009457 -0.000256177 22 6 -0.000183421 0.003128293 0.001461155 23 6 0.000988297 0.000839592 0.000046987 24 6 0.001395686 -0.000758483 -0.000222181 25 8 -0.000192597 -0.004785569 -0.001185732 26 1 0.000162778 0.000345475 -0.000060549 27 6 -0.000791284 0.000169955 0.001698122 28 6 0.000969926 -0.001382332 0.000574979 29 1 0.000443598 -0.000794348 0.000030971 30 1 -0.000102358 0.000579864 -0.001106824 31 7 -0.000254090 0.004749247 0.001700236 32 1 0.000459245 0.000267231 -0.000750830 33 1 0.000313001 -0.000232549 0.000909550 34 1 0.002293639 -0.000494157 0.000108889 35 1 0.001197205 0.000184058 0.000650833 36 1 -0.000199178 -0.000200408 0.000146819 37 1 -0.000213823 -0.000424952 0.000090323 38 6 -0.006957387 -0.017045734 0.004713720 39 7 -0.001082085 0.001719779 -0.000931396 40 7 -0.016763472 0.027721010 0.006403747 41 1 0.001223306 -0.001264578 -0.000564563 42 1 0.001568008 -0.006667784 -0.021814998 43 1 0.018775737 -0.006677186 0.010940814 ------------------------------------------------------------------- Cartesian Forces: Max 0.027721010 RMS 0.005687110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015394581 RMS 0.003338433 Search for a local minimum. Step number 12 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 7.28D-03 DEPred=-1.24D-03 R=-5.84D+00 Trust test=-5.84D+00 RLast= 2.05D+00 DXMaxT set to 1.17D+00 ITU= -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00257 0.00326 0.00885 0.00926 Eigenvalues --- 0.00992 0.01053 0.01092 0.01186 0.01260 Eigenvalues --- 0.01293 0.01462 0.01540 0.01639 0.01675 Eigenvalues --- 0.01756 0.01833 0.01938 0.01982 0.02070 Eigenvalues --- 0.02104 0.02141 0.02181 0.02286 0.02337 Eigenvalues --- 0.02348 0.02479 0.02574 0.02702 0.03376 Eigenvalues --- 0.04234 0.04685 0.05372 0.05447 0.05598 Eigenvalues --- 0.05618 0.05692 0.05814 0.05959 0.08473 Eigenvalues --- 0.08988 0.09360 0.10970 0.12816 0.13519 Eigenvalues --- 0.14550 0.15712 0.15822 0.15905 0.15996 Eigenvalues --- 0.16000 0.16000 0.16012 0.16019 0.16024 Eigenvalues --- 0.16085 0.16236 0.16393 0.18023 0.21153 Eigenvalues --- 0.21849 0.22014 0.22107 0.22138 0.23062 Eigenvalues --- 0.23226 0.23512 0.23699 0.24579 0.24739 Eigenvalues --- 0.24906 0.24952 0.24965 0.25007 0.25360 Eigenvalues --- 0.26382 0.27855 0.28660 0.31520 0.33283 Eigenvalues --- 0.33543 0.33563 0.33608 0.33751 0.33796 Eigenvalues --- 0.33967 0.34195 0.34800 0.35097 0.36190 Eigenvalues --- 0.36645 0.36800 0.37006 0.38250 0.38638 Eigenvalues --- 0.38919 0.38934 0.39054 0.39139 0.39952 Eigenvalues --- 0.40933 0.41743 0.42175 0.42808 0.43852 Eigenvalues --- 0.43985 0.45158 0.46374 0.46805 0.46980 Eigenvalues --- 0.49001 0.49263 0.51713 0.55234 0.56623 Eigenvalues --- 0.57420 0.57919 0.58637 0.62156 0.68706 Eigenvalues --- 0.75888 0.77941 0.92117 RFO step: Lambda=-3.92749640D-03 EMin= 2.53389512D-03 Quartic linear search produced a step of -0.65385. Iteration 1 RMS(Cart)= 0.13852748 RMS(Int)= 0.02179363 Iteration 2 RMS(Cart)= 0.03644333 RMS(Int)= 0.00189729 Iteration 3 RMS(Cart)= 0.00170598 RMS(Int)= 0.00127898 Iteration 4 RMS(Cart)= 0.00000652 RMS(Int)= 0.00127896 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88763 -0.00877 -0.00338 -0.00679 -0.01017 2.87746 R2 2.64939 -0.00807 0.00106 -0.00613 -0.00508 2.64432 R3 2.75660 0.01365 -0.00585 0.00905 0.00320 2.75981 R4 2.03210 0.00083 -0.00041 0.00045 0.00004 2.03214 R5 2.04811 -0.00002 0.00036 -0.00013 0.00023 2.04833 R6 2.04842 -0.00102 0.00042 -0.00070 -0.00027 2.04815 R7 2.04931 0.00074 -0.00166 0.00073 -0.00092 2.04839 R8 1.79148 0.00020 -0.00119 0.00055 -0.00063 1.79084 R9 2.58344 0.00148 0.00020 0.00077 0.00105 2.58449 R10 2.43246 -0.00091 0.00092 -0.00043 0.00037 2.43283 R11 2.50518 0.00286 0.00261 0.00022 0.00273 2.50792 R12 2.71407 -0.00054 -0.00414 0.00153 -0.00279 2.71128 R13 2.57347 0.00085 0.00168 -0.00007 0.00165 2.57512 R14 2.61078 -0.00215 -0.01141 0.00075 -0.01055 2.60023 R15 2.02050 -0.00011 0.00001 0.00001 0.00002 2.02052 R16 2.63821 0.00557 0.00911 -0.00029 0.00905 2.64725 R17 2.27273 -0.00415 -0.00394 -0.00033 -0.00427 2.26846 R18 2.54433 -0.00237 -0.00224 -0.00098 -0.00323 2.54109 R19 1.87350 -0.00071 -0.00059 0.00013 -0.00045 1.87305 R20 2.67619 -0.00350 -0.00404 -0.00154 -0.00562 2.67057 R21 2.57194 0.00061 0.00179 0.00013 0.00193 2.57387 R22 2.64900 -0.00220 -0.00312 -0.00069 -0.00385 2.64515 R23 2.63754 -0.00185 0.00113 -0.00104 0.00009 2.63763 R24 2.59814 -0.00094 0.00092 -0.00053 0.00039 2.59853 R25 2.61911 -0.00090 -0.00177 -0.00001 -0.00179 2.61732 R26 2.02715 0.00027 0.00039 0.00017 0.00056 2.02771 R27 2.63809 -0.00176 -0.00207 -0.00049 -0.00256 2.63553 R28 2.56388 -0.00405 -0.00448 -0.00120 -0.00568 2.55820 R29 2.59772 -0.00090 0.00105 -0.00053 0.00052 2.59824 R30 2.02947 0.00033 0.00052 0.00018 0.00070 2.03017 R31 2.02738 0.00012 0.00026 0.00013 0.00039 2.02777 R32 2.65971 0.00025 0.00053 -0.00011 0.00042 2.66013 R33 2.87831 0.00004 -0.00149 0.00045 -0.00104 2.87726 R34 2.05097 0.00057 -0.00028 0.00029 0.00000 2.05097 R35 2.04376 -0.00096 -0.00027 -0.00043 -0.00070 2.04306 R36 2.72697 0.00025 -0.00013 -0.00029 -0.00042 2.72655 R37 2.04309 -0.00069 -0.00083 -0.00046 -0.00129 2.04180 R38 2.04852 -0.00090 -0.00094 -0.00044 -0.00138 2.04715 R39 1.87592 0.00066 -0.00094 0.00060 -0.00034 1.87557 R40 2.58464 -0.00358 0.00043 -0.00266 -0.00223 2.58241 R41 2.38868 -0.00155 0.00362 -0.00149 0.00214 2.39081 R42 2.64226 0.01304 -0.02803 0.01663 -0.01141 2.63085 R43 1.89371 -0.00044 -0.00033 -0.00018 -0.00051 1.89320 R44 1.88994 0.00884 -0.00808 0.00712 -0.00096 1.88897 R45 1.88846 0.00653 -0.00726 0.00575 -0.00152 1.88694 A1 1.89410 -0.00051 0.01742 -0.00693 0.01038 1.90448 A2 1.95781 -0.00399 0.01101 -0.00718 0.00376 1.96156 A3 1.92720 -0.00060 -0.00993 0.00291 -0.00709 1.92011 A4 1.93896 0.00160 -0.02119 0.00265 -0.01837 1.92059 A5 1.94886 -0.00182 -0.00974 -0.00416 -0.01387 1.93499 A6 1.79655 0.00542 0.01125 0.01352 0.02481 1.82136 A7 1.90878 0.00040 -0.00519 0.00207 -0.00314 1.90564 A8 1.92803 -0.00147 0.00720 -0.00510 0.00216 1.93018 A9 1.94625 -0.00263 0.00539 -0.00458 0.00087 1.94712 A10 1.90756 0.00032 -0.00949 0.00308 -0.00642 1.90114 A11 1.87305 0.00195 -0.00428 0.00561 0.00132 1.87437 A12 1.89906 0.00157 0.00553 -0.00064 0.00500 1.90406 A13 1.92223 -0.00208 -0.00205 -0.00314 -0.00519 1.91704 A14 2.09459 0.00119 0.00660 -0.00016 0.00705 2.10164 A15 2.03690 0.00047 0.00042 0.00048 0.00101 2.03790 A16 2.13228 -0.00020 -0.00208 0.00010 -0.00209 2.13019 A17 2.11312 -0.00025 0.00215 -0.00065 0.00159 2.11471 A18 2.10224 0.00118 0.00492 -0.00204 0.00335 2.10559 A19 2.12735 0.00063 -0.00661 0.00399 -0.00285 2.12450 A20 2.05338 -0.00181 0.00179 -0.00200 -0.00043 2.05295 A21 2.01965 0.01226 0.03990 0.01324 0.05224 2.07188 A22 2.08970 -0.00890 -0.01984 -0.00182 -0.02282 2.06687 A23 2.08863 -0.00143 0.00794 0.00365 0.01171 2.10034 A24 2.04739 -0.00027 0.00262 -0.00101 0.00244 2.04983 A25 2.15267 -0.00374 -0.00309 -0.00100 -0.00449 2.14817 A26 2.08310 0.00404 0.00041 0.00206 0.00207 2.08517 A27 2.14942 -0.00047 0.00047 0.00068 0.00126 2.15068 A28 2.08350 0.00129 0.00066 0.00029 0.00084 2.08435 A29 2.05021 -0.00082 -0.00109 -0.00102 -0.00209 2.04811 A30 2.01408 -0.00116 -0.00203 -0.00140 -0.00305 2.01103 A31 2.13830 0.00167 0.00302 0.00102 0.00442 2.14272 A32 2.12914 -0.00051 0.00007 -0.00066 -0.00021 2.12892 A33 2.09316 -0.00054 -0.00174 0.00023 -0.00137 2.09180 A34 2.04452 0.00052 0.00107 -0.00010 0.00094 2.04546 A35 2.17856 -0.00057 -0.00118 0.00006 -0.00111 2.17745 A36 2.05990 0.00006 0.00016 0.00003 0.00021 2.06011 A37 2.12046 -0.00055 -0.00033 -0.00043 -0.00075 2.11972 A38 2.02722 0.00036 -0.00043 0.00040 -0.00005 2.02717 A39 2.13550 0.00018 0.00076 0.00004 0.00080 2.13630 A40 2.07514 -0.00021 -0.00066 -0.00004 -0.00069 2.07445 A41 2.07196 0.00026 0.00048 0.00017 0.00065 2.07261 A42 2.13609 -0.00005 0.00018 -0.00013 0.00004 2.13613 A43 2.08318 0.00032 -0.00070 0.00025 -0.00045 2.08273 A44 2.23175 -0.00017 0.00002 0.00031 0.00032 2.23208 A45 1.96825 -0.00015 0.00067 -0.00056 0.00012 1.96837 A46 2.09535 -0.00027 -0.00011 -0.00017 -0.00028 2.09507 A47 2.09686 -0.00021 -0.00060 -0.00036 -0.00096 2.09591 A48 2.09097 0.00048 0.00071 0.00053 0.00124 2.09221 A49 2.11723 -0.00008 0.00053 -0.00007 0.00045 2.11768 A50 2.04705 -0.00033 -0.00101 -0.00055 -0.00156 2.04549 A51 2.11889 0.00040 0.00049 0.00063 0.00112 2.12001 A52 2.21867 0.00007 0.00136 0.00131 0.00267 2.22134 A53 1.84951 -0.00073 0.00047 -0.00100 -0.00052 1.84898 A54 1.93148 -0.00027 0.00009 -0.00041 -0.00032 1.93116 A55 1.93896 0.00087 0.00159 0.00050 0.00209 1.94106 A56 1.90454 0.00093 0.00328 0.00018 0.00346 1.90801 A57 1.90626 -0.00059 -0.00478 0.00110 -0.00368 1.90258 A58 1.93096 -0.00023 -0.00065 -0.00036 -0.00101 1.92994 A59 1.96121 0.00200 -0.00473 0.00341 -0.00131 1.95990 A60 1.89908 0.00028 0.00241 0.00055 0.00295 1.90204 A61 1.90786 -0.00120 -0.00148 -0.00109 -0.00257 1.90529 A62 1.91412 -0.00104 0.00255 -0.00208 0.00046 1.91458 A63 1.88835 -0.00027 0.00129 -0.00037 0.00093 1.88927 A64 1.89206 0.00018 0.00006 -0.00056 -0.00049 1.89157 A65 2.06931 -0.00020 -0.00065 -0.00226 -0.00020 2.06912 A66 2.13391 0.00274 0.00066 0.00116 0.00450 2.13841 A67 2.06907 -0.00265 0.00698 -0.00799 0.00165 2.07072 A68 2.09612 0.00365 -0.00326 0.00377 0.00048 2.09659 A69 1.98298 -0.00657 0.00307 -0.00737 -0.00431 1.97867 A70 2.20383 0.00290 -0.00043 0.00344 0.00299 2.20682 A71 1.96368 -0.00074 -0.00455 -0.00018 -0.00473 1.95895 A72 1.86874 0.00831 0.13081 0.00959 0.14840 2.01713 A73 1.84746 0.01212 0.11850 0.01966 0.14627 1.99372 A74 1.68765 0.01539 0.19318 0.04191 0.24705 1.93470 D1 1.11554 -0.00048 0.03755 -0.02891 0.00872 1.12426 D2 -3.06742 -0.00074 0.02698 -0.02696 0.00013 -3.06729 D3 -0.95327 -0.00153 0.04288 -0.03436 0.00857 -0.94471 D4 -3.01873 -0.00146 0.03051 -0.03522 -0.00478 -3.02352 D5 -0.91851 -0.00172 0.01994 -0.03327 -0.01337 -0.93188 D6 1.19564 -0.00251 0.03585 -0.04067 -0.00494 1.19070 D7 -1.02585 0.00249 0.04471 -0.02103 0.02368 -1.00218 D8 1.07437 0.00223 0.03414 -0.01909 0.01509 1.08946 D9 -3.09467 0.00144 0.05004 -0.02649 0.02352 -3.07114 D10 -2.72436 -0.00095 0.50969 -0.22041 0.28934 -2.43502 D11 1.39860 0.00336 0.49819 -0.20835 0.28971 1.68831 D12 -0.59614 -0.00321 0.50260 -0.22413 0.27853 -0.31761 D13 -1.61666 0.00451 0.34832 -0.06782 0.28057 -1.33609 D14 1.95779 0.00004 0.26620 -0.10497 0.16102 2.11881 D15 0.50678 0.00220 0.36309 -0.07992 0.28340 0.79018 D16 -2.20195 -0.00227 0.28096 -0.11707 0.16385 -2.03810 D17 2.59487 0.00395 0.34783 -0.07576 0.27218 2.86705 D18 -0.11387 -0.00052 0.26571 -0.11291 0.15263 0.03877 D19 -0.26796 0.00150 0.09283 0.00033 0.09295 -0.17501 D20 2.86550 0.00547 0.08703 0.00860 0.09536 2.96086 D21 0.05987 0.00017 -0.02234 0.00317 -0.01914 0.04072 D22 -3.09369 -0.00006 -0.01580 -0.00218 -0.01792 -3.11161 D23 0.00725 -0.00016 0.01252 -0.00813 0.00439 0.01164 D24 3.12639 0.00013 0.01877 -0.01045 0.00821 3.13459 D25 -3.08930 -0.00064 -0.00490 -0.00641 -0.01124 -3.10055 D26 0.02983 -0.00035 0.00136 -0.00873 -0.00742 0.02241 D27 0.07659 -0.00066 -0.03209 0.00086 -0.03111 0.04549 D28 -3.05325 -0.00046 -0.03851 0.00612 -0.03232 -3.08557 D29 -3.10951 -0.00018 -0.01493 -0.00081 -0.01573 -3.12524 D30 0.04384 0.00002 -0.02135 0.00444 -0.01694 0.02689 D31 -3.13585 0.00027 0.00903 0.00115 0.01010 -3.12575 D32 0.05272 -0.00025 -0.00911 0.00291 -0.00619 0.04653 D33 -2.92811 -0.00047 -0.01889 -0.02465 -0.04394 -2.97206 D34 -0.21910 0.00202 0.05819 0.01104 0.06916 -0.14994 D35 0.23501 -0.00078 -0.02483 -0.02250 -0.04758 0.18743 D36 2.94402 0.00171 0.05225 0.01319 0.06552 3.00954 D37 3.04029 0.00508 -0.02044 0.03408 0.01324 3.05352 D38 -0.09351 0.00132 -0.01485 0.02617 0.01096 -0.08255 D39 0.34867 -0.00283 -0.11135 -0.00683 -0.11816 0.23051 D40 -2.78513 -0.00660 -0.10576 -0.01474 -0.12044 -2.90557 D41 -0.03854 0.00054 -0.01449 0.01598 0.00145 -0.03709 D42 3.04197 0.00035 0.03156 -0.00308 0.02844 3.07042 D43 3.09177 0.00033 -0.00832 0.01094 0.00262 3.09438 D44 -0.11091 0.00014 0.03773 -0.00812 0.02961 -0.08129 D45 0.08114 -0.00024 -0.02391 0.00443 -0.01946 0.06169 D46 -3.03839 -0.00008 -0.02689 0.00524 -0.02163 -3.06002 D47 -3.12551 -0.00045 0.02516 -0.01588 0.00925 -3.11626 D48 0.03814 -0.00029 0.02218 -0.01507 0.00708 0.04522 D49 -0.08455 0.00012 0.02387 -0.00690 0.01697 -0.06758 D50 3.05580 0.00014 0.02484 -0.00729 0.01756 3.07335 D51 0.02028 0.00021 -0.00807 0.00341 -0.00464 0.01564 D52 -3.11999 0.00018 -0.00910 0.00383 -0.00526 -3.12525 D53 3.14136 0.00005 -0.00531 0.00266 -0.00264 3.13872 D54 0.00109 0.00003 -0.00634 0.00308 -0.00326 -0.00217 D55 3.12731 -0.00047 0.00726 -0.00582 0.00143 3.12874 D56 -0.01395 -0.00008 0.00888 -0.00240 0.00648 -0.00747 D57 0.00795 -0.00032 0.00424 -0.00500 -0.00076 0.00719 D58 -3.13330 0.00007 0.00586 -0.00158 0.00429 -3.12902 D59 3.13705 0.00016 0.00221 0.00064 0.00285 3.13990 D60 -0.00349 0.00004 0.00215 -0.00027 0.00187 -0.00162 D61 -0.00580 0.00018 0.00319 0.00024 0.00344 -0.00236 D62 3.13685 0.00006 0.00313 -0.00067 0.00246 3.13931 D63 0.00131 -0.00009 0.00208 -0.00161 0.00047 0.00178 D64 -3.13576 -0.00015 -0.00108 -0.00115 -0.00222 -3.13798 D65 -3.14138 0.00003 0.00215 -0.00066 0.00149 -3.13989 D66 0.00474 -0.00004 -0.00101 -0.00020 -0.00121 0.00353 D67 -0.01257 0.00042 0.00081 0.00380 0.00461 -0.00796 D68 3.13478 0.00017 -0.00013 0.00195 0.00181 3.13660 D69 3.12873 0.00008 -0.00058 0.00087 0.00029 3.12903 D70 -0.00710 -0.00016 -0.00152 -0.00098 -0.00250 -0.00960 D71 -0.14714 -0.00189 0.05155 -0.04788 0.00367 -0.14348 D72 2.99477 -0.00153 0.05309 -0.04465 0.00844 3.00321 D73 0.00787 -0.00021 -0.00407 -0.00042 -0.00449 0.00338 D74 -3.13972 0.00004 -0.00309 0.00151 -0.00158 -3.14130 D75 -3.13823 -0.00015 -0.00092 -0.00088 -0.00181 -3.14004 D76 -0.00263 0.00011 0.00005 0.00105 0.00110 -0.00153 D77 -2.97955 0.00023 -0.06150 0.02239 -0.03910 -3.01866 D78 1.24116 -0.00031 -0.06573 0.02298 -0.04276 1.19840 D79 -0.91106 -0.00044 -0.06609 0.02338 -0.04271 -0.95377 D80 -3.07398 0.00024 -0.00610 0.00534 -0.00075 -3.07473 D81 1.08602 0.00005 -0.00788 0.00535 -0.00253 1.08350 D82 -0.97728 0.00037 -0.00849 0.00633 -0.00217 -0.97944 D83 -0.99369 -0.00000 -0.00400 0.00439 0.00039 -0.99330 D84 -3.11687 -0.00019 -0.00578 0.00440 -0.00139 -3.11826 D85 1.10301 0.00013 -0.00640 0.00538 -0.00103 1.10198 D86 1.11917 -0.00007 -0.00572 0.00473 -0.00099 1.11818 D87 -1.00401 -0.00026 -0.00750 0.00474 -0.00277 -1.00678 D88 -3.06731 0.00006 -0.00812 0.00572 -0.00241 -3.06972 D89 1.64808 -0.00125 0.08497 -0.04937 0.03569 1.68377 D90 -1.33308 -0.00017 -0.03429 0.01788 -0.01651 -1.34958 D91 -2.52052 -0.00029 0.08663 -0.04784 0.03889 -2.48163 D92 0.78151 0.00079 -0.03262 0.01941 -0.01331 0.76820 D93 -0.45989 -0.00082 0.08890 -0.04989 0.03910 -0.42079 D94 2.84214 0.00026 -0.03036 0.01735 -0.01310 2.82904 D95 0.07614 -0.00034 0.03056 -0.01751 0.01277 0.08892 D96 -3.08826 -0.00099 0.01319 -0.02477 -0.01182 -3.10008 D97 -2.90503 0.00052 -0.08877 0.04922 -0.03931 -2.94434 D98 0.21374 -0.00013 -0.10614 0.04196 -0.06390 0.14984 D99 -3.06168 -0.00197 -0.04089 -0.00686 -0.04781 -3.10949 D100 0.10584 -0.00110 -0.02124 0.00154 -0.01964 0.08620 D101 0.94118 -0.01167 -0.29361 0.01455 -0.27506 0.66612 D102 2.72762 0.01289 0.14668 0.07172 0.21437 2.94199 D103 -2.22489 -0.01237 -0.31233 0.00675 -0.30155 -2.52645 D104 -0.43846 0.01219 0.12795 0.06392 0.18788 -0.25058 Item Value Threshold Converged? Maximum Force 0.015395 0.000450 NO RMS Force 0.003338 0.000300 NO Maximum Displacement 1.208139 0.001800 NO RMS Displacement 0.164917 0.001200 NO Predicted change in Energy=-6.306873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.859084 -5.292517 2.315994 2 6 0 7.098598 -5.555422 3.796566 3 8 0 6.503386 -6.491968 1.689199 4 7 0 5.161187 -2.252372 1.076575 5 6 0 3.534699 -3.822329 1.870184 6 6 0 4.507664 -4.642136 2.247724 7 7 0 5.826914 -4.284378 2.089886 8 6 0 6.166326 -3.132885 1.367883 9 1 0 7.743007 -4.874084 1.868788 10 1 0 7.949884 -6.217142 3.907689 11 1 0 7.302989 -4.628686 4.320089 12 1 0 6.247079 -6.042701 4.257484 13 1 0 6.926399 -6.550513 0.843198 14 6 0 3.932247 -2.573571 1.286173 15 8 0 7.305389 -2.962219 1.029637 16 7 0 2.957887 -1.706075 0.960193 17 8 0 2.219548 -4.126992 2.055924 18 1 0 3.269359 -0.837529 0.598202 19 6 0 1.584699 -2.017338 1.081099 20 6 0 1.256845 -3.260638 1.634300 21 6 0 -0.043971 -3.680502 1.784109 22 6 0 0.541230 -1.186781 0.669350 23 6 0 -1.068156 -2.842368 1.375610 24 6 0 -0.776448 -1.614876 0.829171 25 8 0 0.628891 0.038909 0.101350 26 1 0 -1.551694 -0.947389 0.505306 27 6 0 1.786618 0.823514 -0.058730 28 6 0 1.309726 2.169613 -0.586792 29 1 0 2.458209 0.371652 -0.781724 30 1 0 2.290718 0.974278 0.885735 31 7 0 2.405322 3.059547 -0.885861 32 1 0 0.660566 2.625000 0.147128 33 1 0 0.741349 2.013928 -1.495778 34 1 0 2.730371 3.113850 -1.822062 35 1 0 4.301407 -5.589936 2.697554 36 1 0 -0.228361 -4.646339 2.213678 37 1 0 -2.091752 -3.149135 1.486539 38 6 0 3.090234 3.733920 0.085522 39 7 0 2.837551 3.518743 1.306379 40 7 0 4.074855 4.579195 -0.418678 41 1 0 3.385761 4.096057 1.914534 42 1 0 3.839177 5.061382 -1.261978 43 1 0 4.459205 5.208234 0.254852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522688 0.000000 3 O 1.399312 2.381678 0.000000 4 N 3.696146 4.697026 4.488984 0.000000 5 C 3.662204 4.406352 3.996602 2.395838 0.000000 6 C 2.440663 3.153719 2.777901 2.740374 1.327133 7 N 1.460427 2.479010 2.343420 2.366228 2.348618 8 C 2.458219 3.554760 3.391208 1.367651 2.766424 9 H 1.075360 2.143784 2.046084 3.763877 4.337747 10 H 2.139688 1.083932 2.662626 5.613504 5.420370 11 H 2.157342 1.083832 3.321561 4.555718 4.566427 12 H 2.169495 1.083961 2.619851 5.065958 4.241021 13 H 1.938095 3.121256 0.947673 4.652360 4.472283 14 C 4.125479 5.021881 4.703936 1.287398 1.434750 15 O 2.698924 3.797810 3.679314 2.259134 3.957828 16 N 5.469927 6.325186 6.000565 2.272997 2.374726 17 O 4.790760 5.373581 4.907022 3.623059 1.362696 18 H 5.973597 6.866667 6.604687 2.410318 3.255360 19 C 6.330158 7.091889 6.677243 3.584205 2.771849 20 C 5.998194 6.638337 6.162038 4.070816 2.357914 21 C 7.108703 7.653862 7.126095 5.443696 3.582514 22 C 7.712574 8.477240 8.045646 4.758710 4.165210 23 C 8.350371 8.939663 8.411074 6.264362 4.731935 24 C 8.604478 9.292454 8.804639 5.976882 4.954044 25 O 8.493766 9.317095 8.926551 5.171338 5.146032 26 H 9.638460 10.338951 9.850293 6.862368 5.999964 27 C 8.293074 9.152665 8.878031 4.705073 5.325444 28 C 9.741916 10.601935 10.352643 6.095448 6.847671 29 H 7.813218 8.810458 8.341355 4.200580 5.077492 30 H 7.885958 8.615430 8.610282 4.322879 5.052134 31 N 9.992240 10.870587 10.707778 6.297812 7.498766 32 H 10.286530 11.031136 10.937808 6.701360 7.266197 33 H 10.263548 11.212429 10.756180 6.659826 7.293448 34 H 10.238984 11.216357 10.901208 6.565615 7.898747 35 H 2.603028 3.005544 2.584406 3.808691 2.096860 36 H 7.117576 7.550913 6.999846 6.005939 3.867506 37 H 9.241187 9.776961 9.224532 7.319656 5.679553 38 C 10.032736 10.776395 10.899090 6.411452 7.776854 39 N 9.738088 10.329474 10.667672 6.225582 7.395622 40 N 10.615134 11.385156 11.528727 7.077161 8.724463 41 H 10.018506 10.510863 11.039774 6.645063 7.919910 42 H 11.363316 12.203656 12.218320 7.791504 9.424620 43 H 10.966928 11.634708 11.963727 7.538478 9.220362 6 7 8 9 10 6 C 0.000000 7 N 1.375981 0.000000 8 C 2.408967 1.400866 0.000000 9 H 3.265707 2.016941 2.401792 0.000000 10 H 4.133401 3.398085 4.375423 2.450248 0.000000 11 H 3.479759 2.696508 3.499278 2.502541 1.764012 12 H 3.004377 2.822538 4.101627 3.051120 1.747092 13 H 3.385982 2.810421 3.540225 2.128168 3.248039 14 C 2.352583 2.676299 2.304478 4.489287 6.024065 15 O 3.483263 2.249026 1.200416 2.133287 4.392388 16 N 3.560898 4.019349 3.534979 5.810267 7.345576 17 O 2.353218 3.610957 4.127797 5.576896 6.374520 18 H 4.327743 4.543894 3.775379 6.158060 7.861313 19 C 4.098085 4.914622 4.724193 6.834195 8.132868 20 C 3.585059 4.705437 4.918364 6.687937 7.661983 21 C 4.675153 5.909776 6.248273 7.878378 8.651349 22 C 5.492117 6.288997 5.993078 8.179270 9.522580 23 C 5.923640 7.080365 7.240318 9.055810 9.956182 24 C 6.252875 7.233259 7.127179 9.180652 10.334747 25 O 6.447013 7.047306 6.505964 8.824511 10.354869 26 H 7.307735 8.251681 8.067730 10.181822 11.385362 27 C 6.526650 6.857923 6.072081 8.465018 10.163128 28 C 8.041219 8.320071 7.451429 9.850414 11.603004 29 H 6.206118 6.424402 5.536491 7.903927 9.775546 30 H 6.189828 6.450436 5.667591 8.055879 9.637161 31 N 8.576428 8.631083 7.587538 9.950954 11.822743 32 H 8.486692 8.843357 8.059583 10.457598 12.060657 33 H 8.514817 8.853734 8.007534 10.382111 12.202906 34 H 8.937407 8.923323 7.810457 10.126993 12.130159 35 H 1.069212 2.097836 3.359025 3.611635 3.894765 36 H 4.736149 6.067346 6.625552 7.982075 8.498281 37 H 6.808872 8.022348 8.258946 9.992199 10.775392 38 C 8.765987 8.706319 7.632810 9.946159 11.715322 39 N 8.383040 8.392787 7.438325 9.737523 11.300009 40 N 9.608848 9.376861 8.187932 10.394822 12.259453 41 H 8.816217 8.730501 7.764532 9.972518 11.452770 42 H 10.340365 10.125676 8.915032 11.124526 13.070136 43 H 10.050059 9.764613 8.586464 10.725731 12.492689 11 12 13 14 15 11 H 0.000000 12 H 1.765873 0.000000 13 H 3.990490 3.518052 0.000000 14 C 4.978960 5.120742 4.997723 0.000000 15 O 3.688386 4.585672 3.613067 3.405135 0.000000 16 N 6.221774 6.363744 6.263494 1.344690 4.525869 17 O 5.587442 4.973712 5.431261 2.437000 5.317493 18 H 6.670494 7.025025 6.787647 1.981557 4.581482 19 C 7.071707 6.930422 7.009995 2.421246 5.798425 20 C 6.755803 6.286765 6.602497 2.784067 6.086013 21 C 7.829947 7.160648 7.596600 4.157348 7.422819 22 C 8.419976 8.307309 8.340877 3.715193 7.002559 23 C 9.051904 8.488816 8.828743 5.008421 8.381546 24 C 9.303057 8.982700 9.148474 4.826983 8.195829 25 O 9.172120 9.264095 9.144912 4.375045 7.378625 26 H 10.320365 10.043003 10.167951 5.773026 9.098482 27 C 8.906789 9.255827 9.033665 4.237060 6.780350 28 C 10.305996 10.737158 10.470553 5.734406 8.055837 29 H 8.631557 8.994059 8.397707 3.888873 6.155557 30 H 8.265038 8.732667 8.838203 3.929657 6.376805 31 N 10.497523 11.138403 10.760253 6.227460 7.996340 32 H 10.684164 11.101045 11.132620 6.247117 8.726369 33 H 11.000170 11.327945 10.820134 6.242293 8.615473 34 H 10.889523 11.539954 10.867851 6.591843 8.122905 35 H 3.544871 2.534564 3.354389 3.350632 4.325592 36 H 7.820390 6.932408 7.529586 4.739967 7.809967 37 H 9.923670 9.251322 9.659725 6.054749 9.410098 38 C 10.276771 11.088429 11.002718 6.475723 7.968510 39 N 9.767455 10.571430 10.877644 6.189916 7.876613 40 N 10.847204 11.807190 11.558289 7.354517 8.331080 41 H 9.861668 10.792171 11.270906 6.721415 8.121932 42 H 11.707044 12.631829 12.198312 8.049487 9.035723 43 H 11.017180 12.074813 12.029187 7.867516 8.686620 16 17 18 19 20 16 N 0.000000 17 O 2.758008 0.000000 18 H 0.991173 3.748015 0.000000 19 C 1.413205 2.409140 2.112633 0.000000 20 C 2.400964 1.362033 3.315896 1.399755 0.000000 21 C 3.686238 2.323092 4.524049 2.431646 1.375082 22 C 2.488873 3.658440 2.751314 1.395776 2.396689 23 C 4.203898 3.594730 4.841258 2.793752 2.376447 24 C 3.737746 4.097761 4.126278 2.408415 2.736978 25 O 3.034271 4.868806 2.826141 2.470147 3.692055 26 H 4.595525 5.170740 4.823199 3.363523 3.809676 27 C 2.967979 5.400620 2.321453 3.067642 4.452786 28 C 4.486709 6.889046 3.779851 4.515311 5.867169 29 H 2.756974 5.324190 2.006061 3.152841 4.524818 30 H 2.763141 5.234248 2.079196 3.079999 4.423093 31 N 5.140467 7.767558 4.258663 5.506099 6.900359 32 H 4.969605 7.187720 4.358713 4.824690 6.099833 33 H 4.978278 7.246416 4.348148 4.858254 6.155011 34 H 5.569954 8.229794 4.664931 6.005831 7.399447 35 H 4.461821 2.624125 5.296959 4.770418 3.978128 36 H 4.513153 2.507363 5.417642 3.388446 2.112270 37 H 5.278098 4.457321 5.905436 3.868027 3.353709 38 C 5.511452 8.150736 4.603593 6.027833 7.394854 39 N 5.237657 7.707205 4.434533 5.680545 6.968943 40 N 6.530966 9.239237 5.569898 7.208638 8.580144 41 H 5.895640 8.306537 5.107499 6.427444 7.663665 42 H 7.177269 9.902418 6.211450 7.789798 9.182204 43 H 7.110495 9.767618 6.171294 7.820126 9.158590 21 22 23 24 25 21 C 0.000000 22 C 2.793527 0.000000 23 C 1.385025 2.414518 0.000000 24 C 2.390657 1.394663 1.374928 0.000000 25 O 4.137443 1.353744 3.578472 2.289040 0.000000 26 H 3.373199 2.112948 2.140603 1.073048 2.427121 27 C 5.199353 2.474344 4.862691 3.647386 1.407680 28 C 6.455812 3.665223 5.884327 4.547464 2.340294 29 H 5.409654 2.865159 5.236341 4.123625 2.058383 30 H 5.284394 2.788854 5.107720 4.014278 2.062000 31 N 7.652192 4.891301 7.211928 5.908911 3.640680 32 H 6.552514 3.849237 5.864278 4.528437 2.586691 33 H 6.618225 3.869413 5.924760 4.569169 2.542472 34 H 8.177081 5.430920 7.754383 6.456599 4.191778 35 H 4.833491 6.135172 6.174859 6.713910 7.204967 36 H 1.073020 3.865975 2.159149 3.377430 5.210408 37 H 2.136423 3.383966 1.074318 2.125114 4.414099 38 C 8.226912 5.572393 7.886957 6.641827 4.439771 39 N 7.769204 5.274547 7.464789 6.296250 4.294126 40 N 9.488919 6.849583 9.205956 7.966102 5.723573 41 H 8.500290 6.127823 8.262539 7.149598 5.229571 42 H 10.038825 7.324344 9.669956 8.381487 6.114723 43 H 10.081014 7.511228 9.829548 8.619556 6.435588 26 27 28 29 30 26 H 0.000000 27 C 3.820806 0.000000 28 C 4.369909 1.522582 0.000000 29 H 4.413121 1.085327 2.142352 0.000000 30 H 4.312964 1.081139 2.135301 1.780908 0.000000 31 N 5.800764 2.463085 1.442830 2.690431 2.738620 32 H 4.217150 2.134414 1.080475 3.028509 2.434712 33 H 4.246384 2.138873 1.083303 2.480836 3.025396 34 H 6.344004 3.040666 2.106112 2.945509 3.478970 35 H 7.785756 7.419813 8.941347 7.144459 7.100315 36 H 4.283921 6.256459 7.527652 6.431977 6.300835 37 H 2.470256 5.762946 6.645136 6.184101 6.047276 38 C 6.605934 3.192285 2.463589 3.529365 2.982480 39 N 6.312965 3.198788 2.781816 3.795821 2.636337 40 N 7.940713 4.412565 3.671551 4.522031 4.228483 41 H 7.197273 4.142531 3.778590 4.690560 3.464542 42 H 8.263783 4.860075 3.900811 4.912360 4.869786 43 H 8.607284 5.144592 4.456546 5.335822 4.798618 31 32 33 34 35 31 N 0.000000 32 H 2.073662 0.000000 33 H 2.057699 1.754729 0.000000 34 H 0.992511 2.898410 2.296193 0.000000 35 H 9.552464 9.340534 9.384924 9.932320 0.000000 36 H 8.713445 7.611386 7.685021 9.233733 4.652237 37 H 8.024942 6.535282 6.601355 8.568821 6.949572 38 C 1.366553 2.671477 3.313026 2.037858 9.758276 39 N 2.281140 2.623338 3.809280 3.156354 9.329860 40 N 2.305412 3.974466 4.342004 2.434000 10.638301 41 H 3.142901 3.565729 4.791493 3.918726 9.760634 42 H 2.490932 4.245599 4.351802 2.309984 11.372868 43 H 3.183789 4.595037 5.204878 3.418901 11.072135 36 37 38 39 40 36 H 0.000000 37 H 2.498515 0.000000 38 C 9.261256 8.728818 0.000000 39 N 8.768784 8.294039 1.265165 0.000000 40 N 10.514630 10.068961 1.392187 2.373036 0.000000 41 H 9.464716 9.092807 1.887793 1.001837 2.480353 42 H 11.084444 10.494897 2.034411 3.159027 0.999601 43 H 11.087059 10.690075 2.018999 2.567071 0.998528 41 42 43 41 H 0.000000 42 H 3.350771 0.000000 43 H 2.267987 1.645228 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.007428 -1.504953 -0.031807 2 6 0 -5.727615 -1.501178 1.309795 3 8 0 -5.708740 -0.693681 -0.930736 4 7 0 -1.323309 -1.433420 -0.321017 5 6 0 -2.144030 0.772767 0.125297 6 6 0 -3.379734 0.296957 0.214298 7 7 0 -3.623935 -1.050328 0.078228 8 6 0 -2.602707 -1.916602 -0.332975 9 1 0 -4.928789 -2.510600 -0.404485 10 1 0 -6.703831 -1.957110 1.191320 11 1 0 -5.164474 -2.062526 2.046310 12 1 0 -5.883210 -0.492726 1.675563 13 1 0 -5.726592 -1.101861 -1.785812 14 6 0 -1.101913 -0.179541 -0.130847 15 8 0 -2.878739 -3.031687 -0.681387 16 7 0 0.161655 0.279669 -0.157537 17 8 0 -1.863606 2.094537 0.302003 18 1 0 0.859215 -0.410894 -0.295220 19 6 0 0.479450 1.651783 -0.041529 20 6 0 -0.581165 2.537410 0.182244 21 6 0 -0.396199 3.895479 0.293086 22 6 0 1.764911 2.183364 -0.156424 23 6 0 0.886242 4.406693 0.182173 24 6 0 1.947777 3.560829 -0.037112 25 8 0 2.922016 1.518848 -0.384783 26 1 0 2.950611 3.932011 -0.126443 27 6 0 3.115592 0.124632 -0.400676 28 6 0 4.618179 -0.087484 -0.525161 29 1 0 2.617940 -0.321112 -1.256006 30 1 0 2.770883 -0.328700 0.518306 31 7 0 4.966056 -1.482752 -0.643338 32 1 0 5.105926 0.337413 0.340282 33 1 0 4.978191 0.427771 -1.407458 34 1 0 5.112203 -1.860096 -1.549611 35 1 0 -4.215215 0.935035 0.409346 36 1 0 -1.251583 4.520752 0.462563 37 1 0 1.053798 5.464311 0.268936 38 6 0 4.980729 -2.329651 0.429049 39 7 0 4.590035 -1.925726 1.562559 40 7 0 5.393959 -3.619804 0.108218 41 1 0 4.678258 -2.631799 2.267794 42 1 0 6.132760 -3.682063 -0.562230 43 1 0 5.582695 -4.198442 0.899808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2920857 0.1159339 0.0865336 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2166.0153818213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.11D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.009239 -0.001446 0.001142 Ang= -1.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008741 0.000143 -0.000286 Ang= 1.00 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1204.62609908 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0015 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 0.004058419 -0.001188817 0.001272494 2 6 -0.001234159 -0.001487936 -0.002394269 3 8 0.003457710 -0.000969841 0.003662999 4 7 0.000268055 0.000161566 -0.001444897 5 6 -0.000486168 0.001061398 -0.000269705 6 6 0.004172614 0.002710873 0.003843885 7 7 -0.008025897 -0.002416093 -0.007155377 8 6 0.000760732 -0.002396277 -0.000726470 9 1 0.000358164 -0.001365611 0.001995926 10 1 0.000030964 0.000174745 -0.000339389 11 1 -0.000258581 -0.000103814 -0.000806343 12 1 -0.001616107 0.000718261 -0.000072103 13 1 -0.002832400 0.001466381 -0.000476132 14 6 0.000196059 0.001928200 0.001447748 15 8 0.000431177 0.004752458 0.001177575 16 7 -0.001266769 -0.001066221 0.000495740 17 8 -0.000109768 -0.000259828 -0.000070153 18 1 -0.000008965 -0.000629490 -0.000293039 19 6 0.000510569 0.000143743 -0.000685591 20 6 -0.001031881 0.000448007 -0.000432907 21 6 0.000764123 0.000401568 -0.000031583 22 6 0.000137898 0.001529768 0.001623020 23 6 0.000280349 0.000817352 -0.000277477 24 6 0.000224780 -0.000785127 0.000178446 25 8 0.000107520 -0.002483812 -0.001873065 26 1 0.000122127 0.000123206 0.000045210 27 6 -0.000504453 0.000274232 0.001672329 28 6 0.001081113 -0.000621751 0.000332522 29 1 0.000105319 -0.000029446 -0.000337453 30 1 0.000157984 -0.000159948 -0.000448093 31 7 -0.001973595 0.004810256 -0.000890899 32 1 0.000144857 0.000054681 -0.000204848 33 1 -0.000005870 0.000007715 0.000366624 34 1 0.001566229 -0.001156406 0.000355142 35 1 0.001012618 -0.001603223 0.000221606 36 1 -0.000095309 -0.000012003 0.000030311 37 1 -0.000012700 -0.000178508 0.000032082 38 6 0.002287023 -0.001793491 0.001054778 39 7 0.000944565 0.000760650 -0.000363132 40 7 -0.002220036 0.001513335 -0.000514367 41 1 -0.000559311 0.000511249 -0.000239448 42 1 -0.000489948 -0.001584560 0.000783301 43 1 -0.000449051 -0.002077441 -0.000244999 ------------------------------------------------------------------- Cartesian Forces: Max 0.008025897 RMS 0.001688770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004543781 RMS 0.001137720 Search for a local minimum. Step number 13 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 DE= -3.49D-03 DEPred=-6.31D-03 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 1.9712D+00 3.4080D+00 Trust test= 5.54D-01 RLast= 1.14D+00 DXMaxT set to 1.97D+00 ITU= 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00254 0.00262 0.00885 0.00935 Eigenvalues --- 0.00985 0.01057 0.01086 0.01200 0.01255 Eigenvalues --- 0.01288 0.01461 0.01462 0.01616 0.01645 Eigenvalues --- 0.01743 0.01847 0.01933 0.01976 0.02069 Eigenvalues --- 0.02097 0.02138 0.02166 0.02261 0.02346 Eigenvalues --- 0.02352 0.02482 0.02579 0.02702 0.03377 Eigenvalues --- 0.04239 0.04721 0.05318 0.05447 0.05568 Eigenvalues --- 0.05627 0.05694 0.05808 0.05965 0.08511 Eigenvalues --- 0.08768 0.09349 0.10966 0.12811 0.13519 Eigenvalues --- 0.14414 0.15725 0.15774 0.15955 0.15996 Eigenvalues --- 0.16000 0.16001 0.16011 0.16040 0.16041 Eigenvalues --- 0.16080 0.16227 0.16405 0.18347 0.21409 Eigenvalues --- 0.21853 0.22008 0.22101 0.22126 0.23208 Eigenvalues --- 0.23506 0.23529 0.23755 0.24741 0.24897 Eigenvalues --- 0.24952 0.24974 0.24993 0.25153 0.25464 Eigenvalues --- 0.26346 0.27938 0.28661 0.31561 0.33297 Eigenvalues --- 0.33542 0.33563 0.33608 0.33752 0.33796 Eigenvalues --- 0.33962 0.34172 0.34828 0.35163 0.36163 Eigenvalues --- 0.36769 0.36822 0.37224 0.38613 0.38890 Eigenvalues --- 0.38933 0.38991 0.39091 0.39955 0.40742 Eigenvalues --- 0.41272 0.42005 0.42367 0.42830 0.43970 Eigenvalues --- 0.44130 0.45597 0.46778 0.46966 0.48868 Eigenvalues --- 0.49057 0.50712 0.52844 0.54882 0.56641 Eigenvalues --- 0.57419 0.58167 0.58696 0.61250 0.68794 Eigenvalues --- 0.75988 0.78478 0.93319 RFO step: Lambda=-2.40680605D-03 EMin= 3.17636233D-04 Quartic linear search produced a step of 0.67195. Iteration 1 RMS(Cart)= 0.13128212 RMS(Int)= 0.03260031 Iteration 2 RMS(Cart)= 0.02850096 RMS(Int)= 0.00801950 Iteration 3 RMS(Cart)= 0.00734295 RMS(Int)= 0.00143136 Iteration 4 RMS(Cart)= 0.00025425 RMS(Int)= 0.00140890 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00140890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87746 -0.00388 -0.00336 -0.00331 -0.00666 2.87080 R2 2.64432 -0.00201 -0.00450 -0.00453 -0.00902 2.63529 R3 2.75981 0.00373 0.00816 0.00934 0.01751 2.77731 R4 2.03214 -0.00107 0.00045 0.00124 0.00168 2.03382 R5 2.04833 -0.00012 -0.00021 -0.00010 -0.00031 2.04803 R6 2.04815 -0.00053 -0.00062 -0.00018 -0.00079 2.04735 R7 2.04839 0.00092 0.00108 0.00150 0.00258 2.05097 R8 1.79084 -0.00093 0.00079 0.00204 0.00283 1.79367 R9 2.58449 0.00046 0.00050 0.00332 0.00383 2.58831 R10 2.43283 -0.00002 -0.00070 -0.00091 -0.00176 2.43107 R11 2.50792 0.00087 -0.00084 0.00015 -0.00069 2.50723 R12 2.71128 -0.00020 0.00238 0.00154 0.00376 2.71504 R13 2.57512 0.00030 -0.00061 -0.00005 -0.00070 2.57442 R14 2.60023 -0.00442 0.00464 -0.00279 0.00201 2.60224 R15 2.02052 0.00132 0.00001 0.00035 0.00035 2.02087 R16 2.64725 0.00301 -0.00329 -0.00147 -0.00463 2.64263 R17 2.26846 0.00075 0.00118 0.00101 0.00219 2.27065 R18 2.54109 -0.00081 0.00013 0.00255 0.00271 2.54381 R19 1.87305 -0.00045 0.00030 -0.00041 -0.00011 1.87294 R20 2.67057 -0.00133 0.00038 0.00052 0.00094 2.67151 R21 2.57387 0.00015 -0.00054 -0.00023 -0.00080 2.57307 R22 2.64515 -0.00074 0.00062 0.00210 0.00274 2.64789 R23 2.63763 -0.00110 -0.00110 -0.00190 -0.00300 2.63464 R24 2.59853 -0.00085 -0.00068 -0.00219 -0.00288 2.59565 R25 2.61732 -0.00020 0.00062 0.00169 0.00231 2.61963 R26 2.02771 0.00004 -0.00002 -0.00028 -0.00030 2.02741 R27 2.63553 -0.00048 0.00041 0.00253 0.00294 2.63847 R28 2.55820 -0.00154 0.00079 0.00192 0.00271 2.56092 R29 2.59824 -0.00082 -0.00073 -0.00224 -0.00297 2.59527 R30 2.03017 0.00007 -0.00006 -0.00032 -0.00038 2.02979 R31 2.02777 -0.00003 -0.00001 -0.00030 -0.00030 2.02746 R32 2.66013 0.00020 -0.00026 -0.00009 -0.00035 2.65978 R33 2.87726 0.00012 0.00083 0.00114 0.00197 2.87923 R34 2.05097 0.00030 0.00029 0.00065 0.00094 2.05191 R35 2.04306 -0.00034 -0.00019 0.00026 0.00007 2.04312 R36 2.72655 -0.00006 -0.00015 -0.00056 -0.00071 2.72584 R37 2.04180 -0.00020 -0.00001 0.00027 0.00026 2.04206 R38 2.04715 -0.00031 0.00004 0.00036 0.00040 2.04755 R39 1.87557 0.00011 0.00074 0.00044 0.00118 1.87675 R40 2.58241 -0.00122 -0.00194 0.00067 -0.00127 2.58114 R41 2.39081 -0.00087 -0.00229 -0.00202 -0.00430 2.38651 R42 2.63085 -0.00355 0.02114 -0.00140 0.01975 2.65060 R43 1.89320 -0.00016 -0.00001 0.00003 0.00003 1.89323 R44 1.88897 -0.00131 0.00766 -0.00137 0.00629 1.89526 R45 1.88694 -0.00165 0.00645 -0.00165 0.00480 1.89175 A1 1.90448 -0.00159 -0.01093 -0.01576 -0.02665 1.87783 A2 1.96156 -0.00219 -0.00879 -0.00123 -0.01004 1.95153 A3 1.92011 0.00072 0.00544 0.00555 0.01111 1.93122 A4 1.92059 0.00126 0.00943 0.00206 0.01105 1.93164 A5 1.93499 0.00045 0.00069 0.00953 0.01016 1.94515 A6 1.82136 0.00150 0.00511 0.00112 0.00618 1.82754 A7 1.90564 0.00006 0.00322 0.00139 0.00464 1.91029 A8 1.93018 -0.00087 -0.00596 -0.00240 -0.00846 1.92172 A9 1.94712 -0.00101 -0.00496 -0.00618 -0.01124 1.93588 A10 1.90114 0.00048 0.00543 0.00200 0.00746 1.90860 A11 1.87437 0.00097 0.00529 0.00677 0.01209 1.88646 A12 1.90406 0.00046 -0.00232 -0.00114 -0.00369 1.90037 A13 1.91704 -0.00002 -0.00138 -0.00200 -0.00338 1.91365 A14 2.10164 0.00014 -0.00204 0.00166 -0.00052 2.10112 A15 2.03790 -0.00013 0.00025 0.00122 0.00141 2.03932 A16 2.13019 0.00007 0.00074 -0.00113 -0.00034 2.12985 A17 2.11471 0.00006 -0.00114 0.00001 -0.00116 2.11355 A18 2.10559 0.00060 -0.00280 -0.00224 -0.00483 2.10076 A19 2.12450 0.00100 0.00488 0.00365 0.00841 2.13291 A20 2.05295 -0.00159 -0.00213 -0.00122 -0.00347 2.04948 A21 2.07188 -0.00454 -0.00591 0.00230 -0.00521 2.06667 A22 2.06687 0.00450 0.00505 0.01572 0.01943 2.08630 A23 2.10034 0.00067 -0.00030 0.00918 0.00791 2.10825 A24 2.04983 -0.00111 -0.00106 -0.00080 -0.00181 2.04802 A25 2.14817 -0.00338 0.00016 -0.00157 -0.00157 2.14660 A26 2.08517 0.00450 0.00097 0.00244 0.00325 2.08843 A27 2.15068 -0.00005 0.00037 0.00065 0.00077 2.15145 A28 2.08435 0.00054 -0.00011 0.00028 0.00028 2.08462 A29 2.04811 -0.00049 -0.00029 -0.00090 -0.00107 2.04704 A30 2.01103 -0.00048 0.00003 -0.00031 -0.00069 2.01033 A31 2.14272 0.00069 -0.00014 0.00069 0.00021 2.14293 A32 2.12892 -0.00021 -0.00022 -0.00061 -0.00125 2.12767 A33 2.09180 -0.00021 0.00087 0.00135 0.00211 2.09391 A34 2.04546 0.00023 -0.00047 -0.00015 -0.00057 2.04488 A35 2.17745 -0.00024 0.00047 0.00039 0.00085 2.17830 A36 2.06011 0.00001 -0.00003 -0.00017 -0.00023 2.05988 A37 2.11972 -0.00027 -0.00016 -0.00057 -0.00076 2.11896 A38 2.02717 0.00017 0.00041 0.00055 0.00098 2.02815 A39 2.13630 0.00010 -0.00025 0.00003 -0.00022 2.13608 A40 2.07445 -0.00007 0.00021 0.00032 0.00052 2.07497 A41 2.07261 0.00013 -0.00006 0.00052 0.00047 2.07308 A42 2.13613 -0.00005 -0.00015 -0.00084 -0.00099 2.13514 A43 2.08273 0.00010 0.00041 -0.00006 0.00035 2.08308 A44 2.23208 -0.00019 0.00020 -0.00047 -0.00028 2.23180 A45 1.96837 0.00009 -0.00061 0.00052 -0.00009 1.96827 A46 2.09507 -0.00011 -0.00008 -0.00021 -0.00029 2.09478 A47 2.09591 -0.00011 -0.00003 -0.00044 -0.00046 2.09544 A48 2.09221 0.00022 0.00010 0.00064 0.00074 2.09296 A49 2.11768 -0.00002 -0.00024 0.00011 -0.00013 2.11755 A50 2.04549 -0.00014 -0.00001 -0.00037 -0.00038 2.04511 A51 2.12001 0.00017 0.00025 0.00027 0.00052 2.12052 A52 2.22134 -0.00001 0.00040 0.00069 0.00109 2.22243 A53 1.84898 -0.00041 -0.00084 -0.00004 -0.00088 1.84810 A54 1.93116 0.00003 -0.00031 -0.00045 -0.00076 1.93040 A55 1.94106 0.00032 -0.00023 -0.00059 -0.00082 1.94023 A56 1.90801 0.00009 -0.00104 -0.00267 -0.00371 1.90429 A57 1.90258 0.00006 0.00244 0.00442 0.00686 1.90944 A58 1.92994 -0.00010 -0.00002 -0.00060 -0.00062 1.92933 A59 1.95990 0.00115 0.00398 0.00398 0.00796 1.96786 A60 1.90204 -0.00001 -0.00049 -0.00097 -0.00145 1.90059 A61 1.90529 -0.00056 -0.00021 -0.00020 -0.00041 1.90487 A62 1.91458 -0.00047 -0.00230 -0.00225 -0.00455 1.91003 A63 1.88927 -0.00023 -0.00070 -0.00017 -0.00089 1.88838 A64 1.89157 0.00009 -0.00039 -0.00051 -0.00091 1.89066 A65 2.06912 0.00002 0.00053 -0.00030 -0.00464 2.06448 A66 2.13841 0.00078 0.00235 -0.00039 -0.00272 2.13569 A67 2.07072 -0.00087 -0.00606 -0.00496 -0.01569 2.05502 A68 2.09659 0.00292 0.00367 0.00682 0.01044 2.10703 A69 1.97867 -0.00329 -0.00606 -0.00540 -0.01151 1.96715 A70 2.20682 0.00041 0.00244 -0.00061 0.00178 2.20860 A71 1.95895 -0.00030 0.00150 0.00239 0.00388 1.96284 A72 2.01713 -0.00115 -0.03471 -0.02049 -0.06215 1.95499 A73 1.99372 -0.00067 -0.02350 -0.01697 -0.04746 1.94626 A74 1.93470 0.00149 -0.03252 -0.02091 -0.06634 1.86836 D1 1.12426 0.00029 -0.03273 0.00682 -0.02607 1.09819 D2 -3.06729 0.00038 -0.02764 0.00869 -0.01918 -3.08647 D3 -0.94471 -0.00033 -0.03831 0.00133 -0.03708 -0.98178 D4 -3.02352 -0.00070 -0.03457 -0.00253 -0.03696 -3.06048 D5 -0.93188 -0.00061 -0.02948 -0.00066 -0.03006 -0.96194 D6 1.19070 -0.00132 -0.04016 -0.00802 -0.04796 1.14274 D7 -1.00218 0.00029 -0.03004 0.00164 -0.02839 -1.03057 D8 1.08946 0.00038 -0.02495 0.00351 -0.02149 1.06797 D9 -3.07114 -0.00033 -0.03562 -0.00385 -0.03939 -3.11053 D10 -2.43502 -0.00278 -0.32938 -0.13855 -0.46799 -2.90301 D11 1.68831 0.00020 -0.31731 -0.12780 -0.44499 1.24332 D12 -0.31761 -0.00263 -0.32936 -0.13591 -0.46532 -0.78293 D13 -1.33609 0.00254 -0.16943 0.05344 -0.11587 -1.45196 D14 2.11881 0.00026 -0.16537 -0.04205 -0.20741 1.91140 D15 0.79018 -0.00010 -0.18271 0.03389 -0.14889 0.64128 D16 -2.03810 -0.00238 -0.17864 -0.06160 -0.24044 -2.27854 D17 2.86705 0.00190 -0.17457 0.04672 -0.12771 2.73933 D18 0.03877 -0.00039 -0.17050 -0.04876 -0.21926 -0.18049 D19 -0.17501 0.00038 -0.03294 0.03942 0.00649 -0.16851 D20 2.96086 0.00250 -0.02537 0.05546 0.03023 2.99109 D21 0.04072 0.00016 0.01009 -0.00891 0.00112 0.04184 D22 -3.11161 0.00026 0.00420 -0.00521 -0.00104 -3.11265 D23 0.01164 -0.00046 -0.00992 -0.01037 -0.02010 -0.00847 D24 3.13459 -0.00042 -0.01378 0.00154 -0.01198 3.12261 D25 -3.10055 -0.00034 -0.00252 -0.01445 -0.01688 -3.11742 D26 0.02241 -0.00029 -0.00639 -0.00253 -0.00876 0.01365 D27 0.04549 0.00005 0.01208 -0.00641 0.00565 0.05114 D28 -3.08557 -0.00005 0.01786 -0.01004 0.00776 -3.07781 D29 -3.12524 -0.00007 0.00477 -0.00240 0.00247 -3.12276 D30 0.02689 -0.00017 0.01056 -0.00603 0.00458 0.03147 D31 -3.12575 -0.00008 -0.00249 0.00588 0.00344 -3.12231 D32 0.04653 0.00005 0.00520 0.00161 0.00676 0.05329 D33 -2.97206 -0.00224 -0.01011 -0.05766 -0.06728 -3.03933 D34 -0.14994 0.00076 -0.01333 0.04088 0.02754 -0.12240 D35 0.18743 -0.00231 -0.00646 -0.06915 -0.07514 0.11229 D36 3.00954 0.00070 -0.00967 0.02938 0.01967 3.02921 D37 3.05352 0.00065 0.02990 0.04089 0.07142 3.12495 D38 -0.08255 -0.00136 0.02263 0.02547 0.04852 -0.03403 D39 0.23051 -0.00072 0.03504 -0.05495 -0.01999 0.21052 D40 -2.90557 -0.00274 0.02776 -0.07038 -0.04289 -2.94846 D41 -0.03709 0.00017 0.01587 0.01097 0.02680 -0.01030 D42 3.07042 0.00008 -0.01333 0.00341 -0.00995 3.06046 D43 3.09438 0.00026 0.01031 0.01446 0.02477 3.11916 D44 -0.08129 0.00018 -0.01888 0.00691 -0.01198 -0.09327 D45 0.06169 -0.00010 0.01149 -0.00339 0.00808 0.06976 D46 -3.06002 -0.00011 0.01311 -0.00761 0.00548 -3.05454 D47 -3.11626 -0.00020 -0.01964 -0.01144 -0.03109 3.13583 D48 0.04522 -0.00021 -0.01803 -0.01566 -0.03369 0.01153 D49 -0.06758 0.00002 -0.01312 0.00212 -0.01099 -0.07856 D50 3.07335 0.00003 -0.01373 0.00076 -0.01296 3.06039 D51 0.01564 0.00004 0.00518 -0.00139 0.00379 0.01943 D52 -3.12525 0.00002 0.00582 0.00006 0.00588 -3.11937 D53 3.13872 0.00004 0.00368 0.00254 0.00622 -3.13825 D54 -0.00217 0.00003 0.00433 0.00399 0.00831 0.00614 D55 3.12874 -0.00013 -0.00650 -0.00012 -0.00662 3.12213 D56 -0.00747 0.00006 -0.00477 0.00186 -0.00292 -0.01039 D57 0.00719 -0.00014 -0.00487 -0.00437 -0.00923 -0.00204 D58 -3.12902 0.00004 -0.00315 -0.00240 -0.00554 -3.13455 D59 3.13990 0.00006 -0.00036 0.00042 0.00006 3.13996 D60 -0.00162 0.00001 -0.00095 0.00049 -0.00046 -0.00207 D61 -0.00236 0.00007 -0.00097 -0.00096 -0.00193 -0.00429 D62 3.13931 0.00002 -0.00156 -0.00089 -0.00245 3.13686 D63 0.00178 -0.00006 -0.00182 -0.00168 -0.00350 -0.00172 D64 -3.13798 -0.00006 -0.00039 -0.00014 -0.00053 -3.13851 D65 -3.13989 -0.00000 -0.00121 -0.00176 -0.00296 3.14033 D66 0.00353 -0.00001 0.00023 -0.00022 0.00001 0.00354 D67 -0.00796 0.00016 0.00227 0.00189 0.00416 -0.00380 D68 3.13660 0.00006 0.00136 0.00030 0.00165 3.13825 D69 3.12903 -0.00000 0.00079 0.00020 0.00100 3.13002 D70 -0.00960 -0.00011 -0.00012 -0.00140 -0.00151 -0.01112 D71 -0.14348 -0.00091 -0.05052 -0.03363 -0.08415 -0.22762 D72 3.00321 -0.00074 -0.04889 -0.03177 -0.08065 2.92255 D73 0.00338 -0.00006 0.00116 0.00121 0.00238 0.00576 D74 -3.14130 0.00005 0.00211 0.00288 0.00499 -3.13631 D75 -3.14004 -0.00005 -0.00026 -0.00033 -0.00059 -3.14063 D76 -0.00153 0.00006 0.00069 0.00134 0.00202 0.00049 D77 -3.01866 0.00037 0.03692 0.03642 0.07335 -2.94531 D78 1.19840 0.00049 0.03882 0.03986 0.07869 1.27709 D79 -0.95377 0.00037 0.03922 0.04138 0.08060 -0.87316 D80 -3.07473 0.00016 0.00576 0.00058 0.00634 -3.06839 D81 1.08350 0.00001 0.00640 0.00148 0.00788 1.09137 D82 -0.97944 0.00024 0.00727 0.00277 0.01005 -0.96939 D83 -0.99330 0.00001 0.00437 -0.00137 0.00301 -0.99030 D84 -3.11826 -0.00014 0.00501 -0.00047 0.00455 -3.11372 D85 1.10198 0.00009 0.00589 0.00083 0.00672 1.10870 D86 1.11818 -0.00002 0.00522 -0.00102 0.00419 1.12237 D87 -1.00678 -0.00017 0.00585 -0.00012 0.00573 -1.00105 D88 -3.06972 0.00006 0.00673 0.00117 0.00790 -3.06181 D89 1.68377 -0.00082 -0.06334 -0.04052 -0.10391 1.57986 D90 -1.34958 0.00007 0.02415 0.02148 0.04570 -1.30389 D91 -2.48163 -0.00039 -0.06290 -0.04066 -0.10363 -2.58526 D92 0.76820 0.00049 0.02459 0.02134 0.04598 0.81418 D93 -0.42079 -0.00069 -0.06509 -0.04264 -0.10779 -0.52858 D94 2.82904 0.00020 0.02239 0.01935 0.04181 2.87085 D95 0.08892 -0.00056 -0.02282 -0.02146 -0.04367 0.04524 D96 -3.10008 0.00011 -0.02150 -0.00411 -0.02498 -3.12507 D97 -2.94434 0.00028 0.06482 0.04031 0.10451 -2.83983 D98 0.14984 0.00095 0.06614 0.05767 0.12320 0.27304 D99 -3.10949 0.00100 0.00989 0.02869 0.03866 -3.07084 D100 0.08620 0.00033 0.00863 0.00898 0.01753 0.10373 D101 0.66612 -0.00040 0.11691 0.03595 0.14785 0.81397 D102 2.94199 -0.00001 -0.00669 -0.03286 -0.03446 2.90753 D103 -2.52645 0.00039 0.11835 0.05484 0.16809 -2.35835 D104 -0.25058 0.00078 -0.00525 -0.01397 -0.01422 -0.26480 Item Value Threshold Converged? Maximum Force 0.004544 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 1.038908 0.001800 NO RMS Displacement 0.149459 0.001200 NO Predicted change in Energy=-3.418239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.852913 -5.349035 2.328081 2 6 0 7.210315 -5.331906 3.804503 3 8 0 6.407168 -6.633323 2.017203 4 7 0 5.175091 -2.329929 0.960608 5 6 0 3.538976 -3.852807 1.827240 6 6 0 4.503877 -4.677419 2.213630 7 7 0 5.824856 -4.350196 2.003409 8 6 0 6.172395 -3.221625 1.254333 9 1 0 7.702584 -5.071488 1.728628 10 1 0 8.025877 -6.022062 3.986434 11 1 0 7.510306 -4.334728 4.103540 12 1 0 6.365364 -5.641324 4.411341 13 1 0 6.376632 -6.741055 1.074661 14 6 0 3.946468 -2.624876 1.202459 15 8 0 7.313698 -3.062224 0.914038 16 7 0 2.978814 -1.748123 0.875352 17 8 0 2.222602 -4.129489 2.042966 18 1 0 3.296029 -0.903746 0.464605 19 6 0 1.602695 -2.037563 1.020531 20 6 0 1.265511 -3.263853 1.608655 21 6 0 -0.037166 -3.664990 1.778320 22 6 0 0.565823 -1.203419 0.604757 23 6 0 -1.056681 -2.825220 1.357537 24 6 0 -0.756574 -1.614025 0.783907 25 8 0 0.662190 0.010960 0.011034 26 1 0 -1.526726 -0.943752 0.454232 27 6 0 1.808695 0.820382 -0.095727 28 6 0 1.317831 2.175983 -0.588501 29 1 0 2.501565 0.407511 -0.822696 30 1 0 2.292426 0.940609 0.863693 31 7 0 2.395361 3.100430 -0.843453 32 1 0 0.650669 2.596319 0.150375 33 1 0 0.763748 2.039833 -1.509620 34 1 0 2.789099 3.124457 -1.754885 35 1 0 4.298226 -5.606002 2.702562 36 1 0 -0.229200 -4.618132 2.231828 37 1 0 -2.082159 -3.118845 1.483652 38 6 0 3.082827 3.717502 0.162649 39 7 0 2.826451 3.459473 1.372020 40 7 0 4.072891 4.589513 -0.313546 41 1 0 3.356487 4.026842 2.005157 42 1 0 3.730512 5.182882 -1.046045 43 1 0 4.415532 5.187463 0.412534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519162 0.000000 3 O 1.394536 2.352270 0.000000 4 N 3.714845 4.608877 4.599305 0.000000 5 C 3.670384 4.424481 3.999234 2.397307 0.000000 6 C 2.445841 3.206874 2.736176 2.744322 1.326769 7 N 1.469691 2.475317 2.356257 2.364552 2.345992 8 C 2.478288 3.468996 3.503823 1.369676 2.767944 9 H 1.076251 2.149280 2.049563 3.807127 4.339417 10 H 2.139846 1.083769 2.621398 5.560076 5.431396 11 H 2.147844 1.083412 3.294427 4.398917 4.602744 12 H 2.159423 1.085326 2.591853 4.928452 4.226682 13 H 1.932777 3.183201 0.949171 4.573264 4.118330 14 C 4.139504 4.975073 4.773520 1.286468 1.436738 15 O 2.727883 3.676539 3.845974 2.260988 3.963267 16 N 5.485038 6.271287 6.076398 2.273632 2.376882 17 O 4.796704 5.424583 4.876519 3.623135 1.362326 18 H 5.990372 6.788605 6.702074 2.410579 3.257723 19 C 6.343527 7.074504 6.722896 3.584841 2.774000 20 C 6.007048 6.666280 6.160915 4.071485 2.358663 21 C 7.114171 7.707789 7.099119 5.442303 3.581404 22 C 7.725509 8.451749 8.099393 4.758256 4.165737 23 C 8.359024 8.978549 8.405108 6.264012 4.732506 24 C 8.616210 9.296126 8.833661 5.977323 4.955042 25 O 8.510189 9.263616 9.009771 5.171821 5.148126 26 H 9.650709 10.335188 9.887404 6.862380 6.000757 27 C 8.329507 9.068624 9.009336 4.730002 5.341383 28 C 9.786189 10.506582 10.502139 6.130370 6.864081 29 H 7.873973 8.747812 8.537687 4.221551 5.123348 30 H 7.905827 8.495790 8.696328 4.360684 5.045706 31 N 10.065876 10.765295 10.909807 6.361630 7.535779 32 H 10.312075 10.919633 11.036695 6.737566 7.262605 33 H 10.315098 11.141843 10.932077 6.682574 7.318452 34 H 10.246232 11.043733 11.069478 6.543484 7.878842 35 H 2.594744 3.125646 2.443918 3.812604 2.101509 36 H 7.120380 7.637353 6.938907 6.004851 3.866337 37 H 9.247829 9.830263 9.203527 7.318719 5.679253 38 C 10.055085 10.592028 11.028608 6.448700 7.764568 39 N 9.732228 10.120454 10.728575 6.261194 7.361003 40 N 10.652768 11.190904 11.697576 7.121587 8.725870 41 H 10.011810 10.279874 11.088098 6.693799 7.883770 42 H 11.491535 12.091220 12.496826 7.909222 9.483466 43 H 10.983075 11.400588 12.094319 7.575520 9.192183 6 7 8 9 10 6 C 0.000000 7 N 1.377045 0.000000 8 C 2.413201 1.398418 0.000000 9 H 3.259178 2.030179 2.447126 0.000000 10 H 4.165979 3.401766 4.329228 2.470991 0.000000 11 H 3.567606 2.692866 3.338710 2.493991 1.768226 12 H 3.037134 2.785192 3.982321 3.051199 1.755793 13 H 3.010491 2.623593 3.529927 2.230084 3.422774 14 C 2.355017 2.673311 2.305114 4.513443 5.994411 15 O 3.491832 2.249945 1.201575 2.202710 4.325211 16 N 3.563367 4.017867 3.537485 5.838393 7.308778 17 O 2.352354 3.609226 4.128805 5.569234 6.406005 18 H 4.331119 4.543226 3.777528 6.195607 7.808450 19 C 4.099900 4.913346 4.726397 6.849434 8.119734 20 C 3.584854 4.703573 4.919842 6.687140 7.678808 21 C 4.672855 5.906223 6.247382 7.866665 8.685863 22 C 5.492305 6.286164 5.994060 8.195023 9.503024 23 C 5.923119 7.078012 7.240672 9.050312 9.981170 24 C 6.253066 7.231116 7.128555 9.187159 10.335299 25 O 6.449100 7.045734 6.508284 8.851472 10.316251 26 H 7.307799 8.249216 8.068788 10.190311 11.380593 27 C 6.543925 6.875376 6.099374 8.531138 10.106256 28 C 8.060518 8.343997 7.489794 9.932774 11.538451 29 H 6.251803 6.454991 5.564141 7.973661 9.746033 30 H 6.186686 6.462943 5.703591 8.134078 9.544776 31 N 8.618964 8.682044 7.657354 10.077820 11.757992 32 H 8.485960 8.857767 8.096707 10.536397 11.974370 33 H 8.542402 8.876297 8.035909 10.450099 12.163029 34 H 8.919577 8.900058 7.795822 10.171072 12.001891 35 H 1.069398 2.096774 3.360823 3.581047 3.964443 36 H 4.733483 6.064285 6.624662 7.960649 8.555463 37 H 6.807194 8.019181 8.258379 9.980682 10.810411 38 C 8.757888 8.717504 7.673896 10.051905 11.572129 39 N 8.350514 8.389280 7.473036 9.832656 11.125138 40 N 9.615009 9.399791 8.238935 10.520461 12.112863 41 H 8.782034 8.733133 7.812384 10.086855 11.256515 42 H 10.413890 10.225704 9.049324 11.341440 13.012561 43 H 10.028343 9.771593 8.631799 10.852783 12.306941 11 12 13 14 15 11 H 0.000000 12 H 1.764320 0.000000 13 H 4.031096 3.513257 0.000000 14 C 4.903142 5.024633 4.781732 0.000000 15 O 3.439599 4.447721 3.799696 3.407741 0.000000 16 N 6.135646 6.255314 6.042704 1.346124 4.529854 17 O 5.678724 5.005729 5.001386 2.437628 5.322856 18 H 6.540154 6.887829 6.628458 1.982369 4.582868 19 C 7.048531 6.867875 6.701959 2.423078 5.803174 20 C 6.809456 6.286169 6.204808 2.785824 6.091282 21 C 7.925877 7.199381 7.148015 4.157258 7.426002 22 C 8.382865 8.235275 8.040630 3.715716 7.006042 23 C 9.122084 8.505464 8.406422 5.009559 8.385470 24 C 9.314692 8.949828 8.789403 4.828624 8.200214 25 O 9.084619 9.156266 8.909313 4.376484 7.382577 26 H 10.319114 10.000549 9.821239 5.774242 9.102332 27 C 8.758845 9.101128 8.911295 4.257365 6.811704 28 C 10.136634 10.563442 10.386104 5.758951 8.102275 29 H 8.476091 8.883270 8.349737 3.922291 6.181580 30 H 8.096423 8.514486 8.702483 3.945035 6.421711 31 N 10.291598 10.944955 10.788166 6.274617 8.078188 32 H 10.522431 10.893684 10.992158 6.263390 8.774865 33 H 10.847056 11.199823 10.737177 6.264550 8.649101 34 H 10.594828 11.298271 10.872215 6.568121 8.116044 35 H 3.727779 2.682207 2.873705 3.355765 4.331593 36 H 7.967658 7.020361 7.034405 4.740134 7.813625 37 H 10.017863 9.289506 9.210800 6.055363 9.413278 38 C 9.998580 10.789534 11.002833 6.484816 8.026801 39 N 9.494697 10.226724 10.804767 6.188900 7.929544 40 N 10.534161 11.500001 11.645434 7.373036 8.399933 41 H 9.569393 10.407521 11.222063 6.725902 8.191759 42 H 11.462546 12.405198 12.396758 8.127945 9.201245 43 H 10.671142 11.707046 12.106770 7.866171 8.758322 16 17 18 19 20 16 N 0.000000 17 O 2.757913 0.000000 18 H 0.991116 3.748184 0.000000 19 C 1.413703 2.409525 2.112339 0.000000 20 C 2.402203 1.361607 3.316920 1.401202 0.000000 21 C 3.685901 2.322142 4.523329 2.431441 1.373559 22 C 2.488463 3.657219 2.750176 1.394191 2.396406 23 C 4.204504 3.595083 4.841020 2.793967 2.376559 24 C 3.738913 4.097350 4.126747 2.408635 2.736963 25 O 3.034496 4.868978 2.824805 2.469834 3.693344 26 H 4.596112 5.170150 4.822932 3.363092 3.809481 27 C 2.984860 5.408008 2.344942 3.075113 4.458805 28 C 4.505590 6.892185 3.808810 4.519304 5.867031 29 H 2.785298 5.373472 2.001927 3.191213 4.573642 30 H 2.774985 5.205905 2.137320 3.061019 4.391699 31 N 5.177178 7.786719 4.307627 5.522838 6.913284 32 H 4.981971 7.161660 4.398538 4.810031 6.070110 33 H 4.994318 7.267025 4.355992 4.871412 6.172883 34 H 5.540412 8.207577 4.627044 5.979711 7.378701 35 H 4.467973 2.631231 5.303212 4.777957 3.984929 36 H 4.513129 2.507144 5.417285 3.388571 2.111061 37 H 5.278481 4.457040 5.905085 3.868049 3.353140 38 C 5.512877 8.114853 4.636008 6.003959 7.357505 39 N 5.233445 7.642457 4.481248 5.642564 6.906203 40 N 6.540345 9.219421 5.602226 7.197206 8.558714 41 H 5.896551 8.234856 5.166010 6.389232 7.594973 42 H 7.231572 9.926532 6.286325 7.805970 9.190810 43 H 7.097937 9.709421 6.193451 7.777064 9.098246 21 22 23 24 25 21 C 0.000000 22 C 2.792881 0.000000 23 C 1.386248 2.414423 0.000000 24 C 2.390160 1.396219 1.373357 0.000000 25 O 4.138237 1.355178 3.579316 2.291462 0.000000 26 H 3.373001 2.113965 2.139351 1.072887 2.428837 27 C 5.199790 2.476121 4.859297 3.644269 1.407493 28 C 6.446304 3.661931 5.868339 4.533302 2.340221 29 H 5.458544 2.894790 5.278738 4.157312 2.058072 30 H 5.241668 2.764970 5.063780 3.978558 2.061297 31 N 7.652568 4.895675 7.202380 5.899923 3.644017 32 H 6.505945 3.827750 5.810798 4.484272 2.589137 33 H 6.633025 3.876654 5.933236 4.574093 2.537524 34 H 8.158916 5.407529 7.737948 6.439757 4.163662 35 H 4.839150 6.141202 6.181980 6.720723 7.212167 36 H 1.072859 3.865190 2.159547 3.376279 5.211045 37 H 2.137078 3.384247 1.074117 2.123983 4.415397 38 C 8.175936 5.544928 7.833932 6.599405 4.429551 39 N 7.689172 5.238481 7.387577 6.238937 4.292849 40 N 9.455437 6.833803 9.169694 7.938011 5.718512 41 H 8.410269 6.091350 8.175953 7.087179 5.230972 42 H 10.022838 7.316094 9.634527 8.347491 6.105800 43 H 10.002891 7.463282 9.748909 8.552710 6.406635 26 27 28 29 30 26 H 0.000000 27 C 3.813090 0.000000 28 C 4.348741 1.523624 0.000000 29 H 4.436618 1.085824 2.140927 0.000000 30 H 4.278364 1.081174 2.141227 1.780966 0.000000 31 N 5.781191 2.470201 1.442454 2.695093 2.754954 32 H 4.167191 2.134372 1.080613 3.027138 2.438354 33 H 4.243202 2.139642 1.083515 2.481199 3.029482 34 H 6.329049 3.003791 2.103493 2.886772 3.445697 35 H 7.792409 7.438185 8.959528 7.198456 7.089625 36 H 4.283047 6.256833 7.517151 6.484156 6.255397 37 H 2.469664 5.757664 6.624875 6.226151 6.000043 38 C 6.562034 3.175449 2.460836 3.502115 2.971082 39 N 6.259463 3.186677 2.786919 3.773168 2.624549 40 N 7.909628 4.402315 3.673020 4.496381 4.227345 41 H 7.138483 4.134097 3.782704 4.671959 3.458323 42 H 8.211274 4.860853 3.882243 4.936027 4.869504 43 H 8.538382 5.111294 4.434730 5.294998 4.769371 31 32 33 34 35 31 N 0.000000 32 H 2.070211 0.000000 33 H 2.056892 1.754436 0.000000 34 H 0.993133 2.912357 2.310543 0.000000 35 H 9.591511 9.332546 9.417739 9.918025 0.000000 36 H 8.713316 7.560088 7.701485 9.216924 4.657796 37 H 8.008932 6.473723 6.608391 8.555472 6.955646 38 C 1.365880 2.678170 3.314993 2.028525 9.739408 39 N 2.285404 2.640356 3.817586 3.145021 9.280049 40 N 2.304837 3.987436 4.345329 2.423215 10.634670 41 H 3.145883 3.578835 4.798348 3.908214 9.703862 42 H 2.481990 4.196089 4.346877 2.371882 11.435662 43 H 3.164538 4.577876 5.190161 3.405728 11.034350 36 37 38 39 40 36 H 0.000000 37 H 2.498217 0.000000 38 C 9.205097 8.669358 0.000000 39 N 8.678938 8.208605 1.262887 0.000000 40 N 10.477005 10.026632 1.402637 2.381540 0.000000 41 H 9.361843 8.995092 1.888231 1.001852 2.491227 42 H 11.067233 10.445343 2.006932 3.103949 1.002928 43 H 11.001503 10.600097 1.999833 2.536088 1.001069 41 42 43 41 H 0.000000 42 H 3.284228 0.000000 43 H 2.237200 1.611436 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.041062 -1.475696 -0.029539 2 6 0 -5.570774 -1.721838 1.372842 3 8 0 -5.858500 -0.516455 -0.626518 4 7 0 -1.351228 -1.415856 -0.455697 5 6 0 -2.145177 0.775358 0.105824 6 6 0 -3.383543 0.308308 0.198716 7 7 0 -3.641446 -1.027567 -0.013836 8 6 0 -2.637384 -1.886560 -0.471616 9 1 0 -5.028827 -2.390343 -0.596625 10 1 0 -6.574004 -2.127521 1.313649 11 1 0 -4.930402 -2.422430 1.895216 12 1 0 -5.614300 -0.796629 1.938550 13 1 0 -5.691735 -0.491769 -1.560598 14 6 0 -1.115371 -0.175105 -0.210937 15 8 0 -2.924378 -2.993744 -0.839800 16 7 0 0.153394 0.274107 -0.233129 17 8 0 -1.847553 2.084645 0.336300 18 1 0 0.840024 -0.411420 -0.435372 19 6 0 0.485253 1.638554 -0.069694 20 6 0 -0.565143 2.523647 0.207161 21 6 0 -0.368103 3.874336 0.360388 22 6 0 1.771690 2.163840 -0.183369 23 6 0 0.916665 4.381349 0.242095 24 6 0 1.967010 3.536882 -0.022024 25 8 0 2.921353 1.498378 -0.451593 26 1 0 2.971309 3.903061 -0.113577 27 6 0 3.127113 0.106197 -0.428545 28 6 0 4.634624 -0.094240 -0.521636 29 1 0 2.652456 -0.364425 -1.284249 30 1 0 2.763403 -0.326998 0.492864 31 7 0 5.008226 -1.484848 -0.607103 32 1 0 5.101039 0.350758 0.345636 33 1 0 5.006304 0.410891 -1.405208 34 1 0 5.089299 -1.895892 -1.507539 35 1 0 -4.212550 0.936628 0.446856 36 1 0 -1.215001 4.499675 0.567124 37 1 0 1.092658 5.434233 0.361211 38 6 0 4.965862 -2.321007 0.472096 39 7 0 4.545585 -1.910720 1.590092 40 7 0 5.391406 -3.622038 0.166116 41 1 0 4.628345 -2.604420 2.308172 42 1 0 6.242896 -3.624164 -0.363812 43 1 0 5.560175 -4.157521 0.994919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2935068 0.1153596 0.0865122 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2165.4436257633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.10D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.005687 -0.001218 0.001241 Ang= -0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.62823044 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0015 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 0.002962687 0.001267729 0.001983691 2 6 -0.000814917 -0.000314852 -0.001319094 3 8 -0.000159969 0.001778203 -0.001009835 4 7 0.000668882 -0.001776862 -0.002572277 5 6 -0.001387182 0.002824821 -0.000787303 6 6 0.005010985 0.004343687 0.003352034 7 7 -0.009962042 -0.008221291 -0.006357061 8 6 0.004563802 0.001040603 0.002071837 9 1 0.000768244 -0.001149573 0.001253187 10 1 -0.000024014 0.000431360 0.000123567 11 1 0.000561809 -0.000455895 -0.000305812 12 1 -0.000352826 0.000406830 -0.000625543 13 1 0.000525404 -0.000116115 0.000521883 14 6 -0.001176823 0.001282930 0.001282308 15 8 -0.002234044 0.001822080 0.001670708 16 7 -0.001687281 -0.001561601 0.000394299 17 8 0.000147886 -0.000747494 0.000423403 18 1 -0.000093065 -0.000177965 -0.000407775 19 6 0.001375536 -0.000577830 -0.000102842 20 6 -0.000406040 0.001495929 -0.001235999 21 6 -0.000280653 0.000450110 -0.000138065 22 6 -0.000925787 0.002800961 0.001899135 23 6 0.000543875 -0.000149726 0.000247779 24 6 0.001290727 0.000284982 -0.000195452 25 8 -0.000146641 -0.003956284 -0.002906492 26 1 0.000051434 0.000189638 -0.000033760 27 6 -0.000280397 0.000096389 0.002235034 28 6 0.000674660 -0.001072329 0.001042993 29 1 0.000286759 -0.000356275 -0.000100085 30 1 0.000257794 0.000005217 -0.000755271 31 7 -0.002103148 0.003607168 -0.000939577 32 1 0.000233927 0.000082590 -0.000354427 33 1 0.000073098 -0.000005165 0.000549913 34 1 0.001750439 -0.001139425 0.000246636 35 1 0.000803268 -0.001030890 0.000135891 36 1 -0.000100655 -0.000131292 0.000112700 37 1 -0.000149479 -0.000209879 0.000049725 38 6 0.003738205 -0.000265818 0.000574051 39 7 -0.000097539 -0.000015756 0.000249788 40 7 -0.008439828 0.007789101 0.002545315 41 1 0.000063153 -0.000031824 -0.000518376 42 1 0.001477275 -0.004155018 -0.002539737 43 1 0.002992482 -0.004381169 0.000238905 ------------------------------------------------------------------- Cartesian Forces: Max 0.009962042 RMS 0.002234638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004474550 RMS 0.001061201 Search for a local minimum. Step number 14 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.13D-03 DEPred=-3.42D-03 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 3.3151D+00 3.0584D+00 Trust test= 6.24D-01 RLast= 1.02D+00 DXMaxT set to 3.00D+00 ITU= 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00255 0.00299 0.00611 0.00889 Eigenvalues --- 0.00951 0.01040 0.01099 0.01165 0.01213 Eigenvalues --- 0.01260 0.01311 0.01462 0.01613 0.01622 Eigenvalues --- 0.01741 0.01835 0.01870 0.01963 0.02063 Eigenvalues --- 0.02095 0.02127 0.02167 0.02214 0.02322 Eigenvalues --- 0.02349 0.02467 0.02575 0.02702 0.03332 Eigenvalues --- 0.04194 0.05199 0.05443 0.05488 0.05612 Eigenvalues --- 0.05640 0.05904 0.05950 0.06220 0.07954 Eigenvalues --- 0.08670 0.09421 0.10973 0.12855 0.13538 Eigenvalues --- 0.14618 0.15627 0.15744 0.15849 0.15997 Eigenvalues --- 0.15999 0.16000 0.16010 0.16013 0.16044 Eigenvalues --- 0.16058 0.16088 0.16405 0.18129 0.21594 Eigenvalues --- 0.21824 0.22014 0.22112 0.22182 0.23210 Eigenvalues --- 0.23524 0.23591 0.23824 0.24890 0.24902 Eigenvalues --- 0.24960 0.24971 0.25015 0.25269 0.25419 Eigenvalues --- 0.26208 0.27784 0.28662 0.31599 0.33271 Eigenvalues --- 0.33544 0.33563 0.33607 0.33757 0.33798 Eigenvalues --- 0.33952 0.34120 0.34859 0.35202 0.35842 Eigenvalues --- 0.36792 0.36911 0.37103 0.38549 0.38851 Eigenvalues --- 0.38930 0.38944 0.39076 0.39634 0.40024 Eigenvalues --- 0.41179 0.42021 0.42173 0.42847 0.43938 Eigenvalues --- 0.44093 0.45308 0.46783 0.46964 0.48777 Eigenvalues --- 0.49060 0.49427 0.51711 0.53231 0.56529 Eigenvalues --- 0.56913 0.57421 0.58569 0.59249 0.68824 Eigenvalues --- 0.75657 0.78272 0.93729 RFO step: Lambda=-2.90117214D-03 EMin= 2.37726770D-03 Quartic linear search produced a step of -0.12071. Iteration 1 RMS(Cart)= 0.07209171 RMS(Int)= 0.00258016 Iteration 2 RMS(Cart)= 0.00416902 RMS(Int)= 0.00040390 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00040386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87080 -0.00221 0.00080 -0.00599 -0.00518 2.86561 R2 2.63529 -0.00154 0.00109 -0.00561 -0.00452 2.63077 R3 2.77731 0.00131 -0.00211 0.00506 0.00295 2.78026 R4 2.03382 -0.00039 -0.00020 0.00080 0.00060 2.03442 R5 2.04803 -0.00027 0.00004 0.00004 0.00008 2.04810 R6 2.04735 -0.00035 0.00010 -0.00019 -0.00009 2.04726 R7 2.05097 -0.00019 -0.00031 0.00068 0.00037 2.05134 R8 1.79367 -0.00052 -0.00034 0.00153 0.00119 1.79487 R9 2.58831 -0.00033 -0.00046 0.00308 0.00244 2.59076 R10 2.43107 0.00060 0.00021 -0.00101 -0.00107 2.43000 R11 2.50723 0.00194 0.00008 0.00161 0.00186 2.50909 R12 2.71504 -0.00121 -0.00045 0.00029 -0.00032 2.71472 R13 2.57442 0.00056 0.00008 0.00000 0.00010 2.57452 R14 2.60224 -0.00447 -0.00024 -0.00952 -0.00949 2.59274 R15 2.02087 0.00080 -0.00004 0.00212 0.00208 2.02295 R16 2.64263 0.00093 0.00056 -0.00036 0.00031 2.64294 R17 2.27065 -0.00235 -0.00026 -0.00060 -0.00087 2.26978 R18 2.54381 -0.00163 -0.00033 0.00052 0.00014 2.54395 R19 1.87294 -0.00001 0.00001 -0.00050 -0.00049 1.87245 R20 2.67151 -0.00238 -0.00011 -0.00289 -0.00301 2.66850 R21 2.57307 0.00063 0.00010 0.00074 0.00089 2.57395 R22 2.64789 -0.00173 -0.00033 0.00042 0.00012 2.64801 R23 2.63464 -0.00166 0.00036 -0.00341 -0.00305 2.63159 R24 2.59565 0.00004 0.00035 -0.00316 -0.00282 2.59283 R25 2.61963 -0.00028 -0.00028 0.00164 0.00137 2.62100 R26 2.02741 0.00018 0.00004 -0.00002 0.00002 2.02743 R27 2.63847 -0.00144 -0.00035 0.00111 0.00076 2.63923 R28 2.56092 -0.00318 -0.00033 -0.00164 -0.00197 2.55895 R29 2.59527 0.00030 0.00036 -0.00305 -0.00269 2.59258 R30 2.02979 0.00021 0.00005 -0.00003 0.00002 2.02980 R31 2.02746 0.00009 0.00004 -0.00012 -0.00009 2.02737 R32 2.65978 0.00041 0.00004 0.00053 0.00057 2.66035 R33 2.87923 -0.00010 -0.00024 0.00099 0.00076 2.87999 R34 2.05191 0.00039 -0.00011 0.00123 0.00112 2.05303 R35 2.04312 -0.00055 -0.00001 -0.00101 -0.00101 2.04211 R36 2.72584 0.00046 0.00009 0.00067 0.00076 2.72660 R37 2.04206 -0.00035 -0.00003 -0.00016 -0.00019 2.04187 R38 2.04755 -0.00050 -0.00005 -0.00045 -0.00050 2.04705 R39 1.87675 0.00044 -0.00014 0.00102 0.00088 1.87763 R40 2.58114 -0.00021 0.00015 0.00170 0.00185 2.58299 R41 2.38651 -0.00024 0.00052 -0.00153 -0.00101 2.38550 R42 2.65060 -0.00335 -0.00238 -0.00266 -0.00504 2.64556 R43 1.89323 -0.00031 -0.00000 -0.00032 -0.00032 1.89291 R44 1.89526 -0.00111 -0.00076 -0.00233 -0.00309 1.89217 R45 1.89175 -0.00142 -0.00058 -0.00274 -0.00332 1.88842 A1 1.87783 0.00114 0.00322 -0.00498 -0.00182 1.87601 A2 1.95153 -0.00133 0.00121 -0.00196 -0.00081 1.95072 A3 1.93122 -0.00057 -0.00134 0.00504 0.00366 1.93489 A4 1.93164 -0.00065 -0.00133 -0.01336 -0.01467 1.91697 A5 1.94515 -0.00055 -0.00123 0.00219 0.00101 1.94616 A6 1.82754 0.00188 -0.00075 0.01336 0.01262 1.84016 A7 1.91029 0.00048 -0.00056 -0.00048 -0.00104 1.90924 A8 1.92172 -0.00006 0.00102 0.00075 0.00178 1.92350 A9 1.93588 -0.00091 0.00136 -0.00772 -0.00636 1.92952 A10 1.90860 -0.00037 -0.00090 -0.00144 -0.00234 1.90626 A11 1.88646 0.00042 -0.00146 0.00778 0.00632 1.89278 A12 1.90037 0.00045 0.00045 0.00128 0.00175 1.90212 A13 1.91365 -0.00000 0.00041 0.00215 0.00256 1.91621 A14 2.10112 0.00043 0.00006 0.00486 0.00392 2.10504 A15 2.03932 -0.00066 -0.00017 -0.00017 -0.00045 2.03887 A16 2.12985 0.00023 0.00004 -0.00084 -0.00069 2.12915 A17 2.11355 0.00044 0.00014 0.00139 0.00145 2.11500 A18 2.10076 0.00080 0.00058 -0.00074 0.00005 2.10081 A19 2.13291 0.00060 -0.00101 0.00526 0.00412 2.13702 A20 2.04948 -0.00140 0.00042 -0.00442 -0.00413 2.04535 A21 2.06667 0.00153 0.00063 0.01240 0.00975 2.07642 A22 2.08630 -0.00179 -0.00234 0.00485 -0.00084 2.08546 A23 2.10825 0.00070 -0.00096 0.01468 0.01072 2.11897 A24 2.04802 -0.00069 0.00022 -0.00151 -0.00164 2.04638 A25 2.14660 -0.00122 0.00019 -0.00431 -0.00405 2.14255 A26 2.08843 0.00191 -0.00039 0.00540 0.00506 2.09348 A27 2.15145 -0.00025 -0.00009 0.00139 0.00079 2.15224 A28 2.08462 0.00067 -0.00003 0.00103 0.00139 2.08601 A29 2.04704 -0.00042 0.00013 -0.00238 -0.00214 2.04490 A30 2.01033 -0.00018 0.00008 -0.00187 -0.00168 2.00865 A31 2.14293 0.00050 -0.00003 0.00290 0.00274 2.14567 A32 2.12767 -0.00032 0.00015 -0.00116 -0.00091 2.12677 A33 2.09391 -0.00087 -0.00025 0.00045 0.00016 2.09406 A34 2.04488 0.00097 0.00007 0.00074 0.00076 2.04565 A35 2.17830 -0.00144 -0.00010 -0.00060 -0.00066 2.17763 A36 2.05988 0.00047 0.00003 -0.00011 -0.00007 2.05981 A37 2.11896 -0.00060 0.00009 -0.00143 -0.00133 2.11763 A38 2.02815 0.00078 -0.00012 0.00123 0.00111 2.02926 A39 2.13608 -0.00018 0.00003 0.00021 0.00022 2.13630 A40 2.07497 -0.00024 -0.00006 0.00005 -0.00002 2.07496 A41 2.07308 0.00019 -0.00006 0.00118 0.00112 2.07420 A42 2.13514 0.00005 0.00012 -0.00123 -0.00111 2.13403 A43 2.08308 0.00050 -0.00004 0.00029 0.00023 2.08331 A44 2.23180 -0.00226 0.00003 -0.00110 -0.00108 2.23072 A45 1.96827 0.00176 0.00001 0.00075 0.00075 1.96902 A46 2.09478 -0.00012 0.00003 -0.00041 -0.00037 2.09440 A47 2.09544 -0.00010 0.00006 -0.00118 -0.00113 2.09431 A48 2.09296 0.00022 -0.00009 0.00160 0.00150 2.09446 A49 2.11755 -0.00044 0.00002 -0.00003 -0.00001 2.11754 A50 2.04511 0.00005 0.00005 -0.00128 -0.00124 2.04387 A51 2.12052 0.00039 -0.00006 0.00131 0.00124 2.12176 A52 2.22243 -0.00316 -0.00013 0.00023 0.00010 2.22253 A53 1.84810 -0.00036 0.00011 -0.00117 -0.00106 1.84704 A54 1.93040 -0.00022 0.00009 -0.00131 -0.00121 1.92918 A55 1.94023 0.00053 0.00010 0.00179 0.00189 1.94212 A56 1.90429 0.00058 0.00045 -0.00128 -0.00083 1.90346 A57 1.90944 -0.00025 -0.00083 0.00322 0.00240 1.91183 A58 1.92933 -0.00027 0.00007 -0.00123 -0.00116 1.92817 A59 1.96786 0.00120 -0.00096 0.00746 0.00650 1.97436 A60 1.90059 0.00015 0.00018 0.00107 0.00123 1.90182 A61 1.90487 -0.00070 0.00005 -0.00416 -0.00411 1.90077 A62 1.91003 -0.00052 0.00055 -0.00137 -0.00084 1.90919 A63 1.88838 -0.00024 0.00011 -0.00156 -0.00144 1.88695 A64 1.89066 0.00007 0.00011 -0.00180 -0.00169 1.88896 A65 2.06448 -0.00016 0.00056 -0.00463 -0.00428 2.06020 A66 2.13569 0.00111 0.00033 -0.00185 -0.00172 2.13397 A67 2.05502 -0.00113 0.00189 -0.01130 -0.00960 2.04543 A68 2.10703 0.00173 -0.00126 0.00853 0.00710 2.11413 A69 1.96715 -0.00299 0.00139 -0.00985 -0.00863 1.95853 A70 2.20860 0.00126 -0.00021 0.00231 0.00193 2.21052 A71 1.96284 -0.00079 -0.00047 -0.00014 -0.00061 1.96223 A72 1.95499 0.00128 0.00750 -0.00666 0.00134 1.95632 A73 1.94626 0.00148 0.00573 -0.00232 0.00390 1.95016 A74 1.86836 0.00337 0.00801 0.00087 0.00978 1.87813 D1 1.09819 0.00016 0.00315 -0.01170 -0.00854 1.08965 D2 -3.08647 -0.00004 0.00231 -0.01332 -0.01098 -3.09744 D3 -0.98178 -0.00010 0.00448 -0.01625 -0.01176 -0.99354 D4 -3.06048 -0.00071 0.00446 -0.03284 -0.02839 -3.08887 D5 -0.96194 -0.00090 0.00363 -0.03445 -0.03084 -0.99278 D6 1.14274 -0.00097 0.00579 -0.03738 -0.03162 1.11112 D7 -1.03057 0.00045 0.00343 -0.01426 -0.01084 -1.04140 D8 1.06797 0.00025 0.00259 -0.01588 -0.01328 1.05469 D9 -3.11053 0.00019 0.00475 -0.01881 -0.01406 -3.12459 D10 -2.90301 -0.00003 0.05649 0.01211 0.06863 -2.83437 D11 1.24332 0.00126 0.05371 0.02598 0.07966 1.32298 D12 -0.78293 -0.00032 0.05617 0.01642 0.07259 -0.71034 D13 -1.45196 0.00156 0.01399 0.16287 0.17676 -1.27520 D14 1.91140 -0.00072 0.02504 0.00212 0.02723 1.93863 D15 0.64128 0.00168 0.01797 0.14618 0.16412 0.80541 D16 -2.27854 -0.00060 0.02902 -0.01456 0.01460 -2.26395 D17 2.73933 0.00179 0.01542 0.14967 0.16497 2.90430 D18 -0.18049 -0.00049 0.02647 -0.01107 0.01544 -0.16505 D19 -0.16851 0.00165 -0.00078 0.08686 0.08572 -0.08279 D20 2.99109 0.00180 -0.00365 0.11416 0.11010 3.10119 D21 0.04184 -0.00036 -0.00013 -0.02073 -0.02108 0.02076 D22 -3.11265 -0.00039 0.00013 -0.01662 -0.01660 -3.12926 D23 -0.00847 0.00005 0.00243 -0.00648 -0.00394 -0.01241 D24 3.12261 0.00032 0.00145 0.00622 0.00769 3.13030 D25 -3.11742 -0.00028 0.00204 -0.01975 -0.01759 -3.13502 D26 0.01365 -0.00001 0.00106 -0.00705 -0.00596 0.00769 D27 0.05114 -0.00046 -0.00068 -0.02125 -0.02186 0.02928 D28 -3.07781 -0.00043 -0.00094 -0.02531 -0.02626 -3.10407 D29 -3.12276 -0.00013 -0.00030 -0.00816 -0.00837 -3.13113 D30 0.03147 -0.00011 -0.00055 -0.01222 -0.01277 0.01870 D31 -3.12231 0.00027 -0.00042 0.01236 0.01196 -3.11035 D32 0.05329 -0.00005 -0.00082 -0.00143 -0.00224 0.05105 D33 -3.03933 -0.00087 0.00812 -0.08814 -0.08057 -3.11990 D34 -0.12240 0.00112 -0.00332 0.07340 0.07041 -0.05199 D35 0.11229 -0.00113 0.00907 -0.10031 -0.09166 0.02063 D36 3.02921 0.00086 -0.00237 0.06124 0.05933 3.08854 D37 3.12495 0.00044 -0.00862 0.05101 0.04216 -3.11607 D38 -0.03403 0.00026 -0.00586 0.02456 0.01841 -0.01562 D39 0.21052 -0.00200 0.00241 -0.11331 -0.11094 0.09957 D40 -2.94846 -0.00217 0.00518 -0.13975 -0.13470 -3.08316 D41 -0.01030 0.00023 -0.00323 0.01874 0.01544 0.00514 D42 3.06046 0.00025 0.00120 0.01666 0.01780 3.07826 D43 3.11916 0.00020 -0.00299 0.02264 0.01966 3.13882 D44 -0.09327 0.00022 0.00145 0.02055 0.02202 -0.07125 D45 0.06976 -0.00021 -0.00097 -0.01520 -0.01622 0.05354 D46 -3.05454 -0.00012 -0.00066 -0.01798 -0.01867 -3.07321 D47 3.13583 -0.00019 0.00375 -0.01744 -0.01372 3.12211 D48 0.01153 -0.00010 0.00407 -0.02022 -0.01618 -0.00464 D49 -0.07856 0.00006 0.00133 0.00710 0.00844 -0.07013 D50 3.06039 0.00009 0.00156 0.00645 0.00801 3.06840 D51 0.01943 0.00013 -0.00046 0.00078 0.00031 0.01973 D52 -3.11937 0.00010 -0.00071 0.00147 0.00076 -3.11861 D53 -3.13825 0.00003 -0.00075 0.00336 0.00258 -3.13566 D54 0.00614 -0.00000 -0.00100 0.00405 0.00303 0.00918 D55 3.12213 -0.00023 0.00080 -0.00574 -0.00495 3.11718 D56 -0.01039 0.00002 0.00035 0.00389 0.00423 -0.00616 D57 -0.00204 -0.00015 0.00111 -0.00855 -0.00743 -0.00947 D58 -3.13455 0.00011 0.00067 0.00108 0.00175 -3.13281 D59 3.13996 0.00007 -0.00001 0.00248 0.00248 -3.14074 D60 -0.00207 0.00002 0.00005 0.00086 0.00092 -0.00115 D61 -0.00429 0.00010 0.00023 0.00182 0.00205 -0.00224 D62 3.13686 0.00005 0.00030 0.00020 0.00049 3.13735 D63 -0.00172 -0.00004 0.00042 -0.00309 -0.00266 -0.00438 D64 -3.13851 -0.00008 0.00006 -0.00270 -0.00263 -3.14114 D65 3.14033 0.00001 0.00036 -0.00141 -0.00105 3.13929 D66 0.00354 -0.00003 -0.00000 -0.00102 -0.00102 0.00253 D67 -0.00380 0.00021 -0.00050 0.00752 0.00702 0.00322 D68 3.13825 0.00010 -0.00020 0.00317 0.00297 3.14122 D69 3.13002 -0.00003 -0.00012 -0.00073 -0.00085 3.12917 D70 -0.01112 -0.00014 0.00018 -0.00508 -0.00490 -0.01601 D71 -0.22762 -0.00146 0.01016 -0.07730 -0.06714 -0.29476 D72 2.92255 -0.00122 0.00974 -0.06820 -0.05846 2.86409 D73 0.00576 -0.00011 -0.00029 -0.00157 -0.00186 0.00390 D74 -3.13631 0.00000 -0.00060 0.00297 0.00236 -3.13394 D75 -3.14063 -0.00007 0.00007 -0.00197 -0.00190 3.14066 D76 0.00049 0.00004 -0.00024 0.00257 0.00233 0.00281 D77 -2.94531 0.00064 -0.00885 0.03505 0.02620 -2.91911 D78 1.27709 0.00028 -0.00950 0.03793 0.02843 1.30552 D79 -0.87316 0.00041 -0.00973 0.03918 0.02945 -0.84371 D80 -3.06839 0.00028 -0.00076 0.00914 0.00838 -3.06001 D81 1.09137 0.00005 -0.00095 0.00520 0.00425 1.09562 D82 -0.96939 0.00027 -0.00121 0.00914 0.00793 -0.96147 D83 -0.99030 0.00012 -0.00036 0.00629 0.00594 -0.98436 D84 -3.11372 -0.00011 -0.00055 0.00235 0.00180 -3.11191 D85 1.10870 0.00011 -0.00081 0.00629 0.00548 1.11418 D86 1.12237 -0.00000 -0.00051 0.00598 0.00548 1.12785 D87 -1.00105 -0.00024 -0.00069 0.00204 0.00134 -0.99971 D88 -3.06181 -0.00001 -0.00095 0.00598 0.00502 -3.05680 D89 1.57986 -0.00105 0.01254 -0.06114 -0.04860 1.53126 D90 -1.30389 -0.00011 -0.00552 0.02091 0.01539 -1.28849 D91 -2.58526 -0.00043 0.01251 -0.05576 -0.04325 -2.62851 D92 0.81418 0.00052 -0.00555 0.02629 0.02075 0.83493 D93 -0.52858 -0.00077 0.01301 -0.05958 -0.04657 -0.57515 D94 2.87085 0.00018 -0.00505 0.02247 0.01743 2.88828 D95 0.04524 -0.00035 0.00527 -0.04868 -0.04338 0.00186 D96 -3.12507 -0.00038 0.00302 -0.01372 -0.01068 -3.13574 D97 -2.83983 0.00046 -0.01262 0.03202 0.01937 -2.82046 D98 0.27304 0.00043 -0.01487 0.06698 0.05208 0.32512 D99 -3.07084 -0.00011 -0.00467 0.03728 0.03270 -3.03814 D100 0.10373 0.00000 -0.00212 -0.00268 -0.00488 0.09885 D101 0.81397 -0.00302 -0.01785 -0.00531 -0.02277 0.79120 D102 2.90753 0.00320 0.00416 -0.01039 -0.00653 2.90100 D103 -2.35835 -0.00306 -0.02029 0.03220 0.01222 -2.34614 D104 -0.26480 0.00316 0.00172 0.02713 0.02845 -0.23635 Item Value Threshold Converged? Maximum Force 0.004475 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.474655 0.001800 NO RMS Displacement 0.072514 0.001200 NO Predicted change in Energy=-1.805016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.875072 -5.355286 2.319618 2 6 0 7.082355 -5.374790 3.821676 3 8 0 6.504076 -6.639816 1.931799 4 7 0 5.189296 -2.360711 0.904562 5 6 0 3.555240 -3.859779 1.815124 6 6 0 4.519587 -4.695695 2.181458 7 7 0 5.833293 -4.394252 1.925037 8 6 0 6.192377 -3.239597 1.222281 9 1 0 7.768835 -5.032851 1.813438 10 1 0 7.891550 -6.053682 4.064480 11 1 0 7.330392 -4.382277 4.178146 12 1 0 6.183989 -5.716833 4.325956 13 1 0 6.627809 -6.741430 0.995589 14 6 0 3.962649 -2.645018 1.165427 15 8 0 7.345917 -3.031705 0.959974 16 7 0 2.993878 -1.772151 0.831004 17 8 0 2.240970 -4.122301 2.059770 18 1 0 3.309205 -0.944320 0.387086 19 6 0 1.620116 -2.042060 1.015333 20 6 0 1.282520 -3.253382 1.633620 21 6 0 -0.018893 -3.635060 1.841505 22 6 0 0.584794 -1.202065 0.613113 23 6 0 -1.038866 -2.791250 1.427580 24 6 0 -0.738260 -1.595304 0.826285 25 8 0 0.682595 -0.001376 -0.005328 26 1 0 -1.506960 -0.920493 0.502686 27 6 0 1.820096 0.823306 -0.094083 28 6 0 1.318142 2.170921 -0.598688 29 1 0 2.529556 0.418183 -0.810214 30 1 0 2.288468 0.950543 0.871429 31 7 0 2.381264 3.113278 -0.850810 32 1 0 0.635679 2.586270 0.128795 33 1 0 0.775920 2.019365 -1.524138 34 1 0 2.807570 3.107398 -1.748287 35 1 0 4.318501 -5.621025 2.680756 36 1 0 -0.212299 -4.577097 2.317115 37 1 0 -2.064066 -3.072164 1.581846 38 6 0 3.061026 3.734026 0.159587 39 7 0 2.784627 3.504111 1.369660 40 7 0 4.041623 4.609512 -0.321942 41 1 0 3.294144 4.095764 1.997122 42 1 0 3.700742 5.182573 -1.068928 43 1 0 4.379470 5.217520 0.395560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516418 0.000000 3 O 1.392143 2.346557 0.000000 4 N 3.716409 4.601945 4.592886 0.000000 5 C 3.675913 4.331518 4.054362 2.397178 0.000000 6 C 2.449991 3.117574 2.789289 2.744289 1.327751 7 N 1.471253 2.473631 2.343620 2.364611 2.342491 8 C 2.479185 3.479650 3.487415 1.370969 2.773189 9 H 1.076566 2.149697 2.048405 3.823664 4.373841 10 H 2.136709 1.083810 2.610932 5.561051 5.355034 11 H 2.146669 1.083363 3.290191 4.403110 4.484267 12 H 2.152604 1.085520 2.585796 4.894783 4.082064 13 H 1.932767 3.171920 0.949802 4.611756 4.291413 14 C 4.142453 4.923401 4.796310 1.285902 1.436569 15 O 2.733012 3.707945 3.830354 2.259274 3.973188 16 N 5.488032 6.216009 6.101426 2.274131 2.375249 17 O 4.802361 5.302080 4.952608 3.623579 1.362378 18 H 5.992220 6.757376 6.710590 2.410122 3.255722 19 C 6.347691 6.987038 6.769958 3.585088 2.772809 20 C 6.013753 6.551797 6.230689 4.073240 2.359220 21 C 7.121413 7.574660 7.182328 5.443075 3.581288 22 C 7.728454 8.362106 8.145303 4.756978 4.163151 23 C 8.366626 8.852153 8.483022 6.264896 4.732627 24 C 8.621504 9.187976 8.894981 5.977282 4.953766 25 O 8.509788 9.191108 9.039413 5.167661 5.143288 26 H 9.655418 10.229017 9.946342 6.861165 5.998981 27 C 8.339888 9.024463 9.041131 4.742021 5.346689 28 C 9.799988 10.473945 10.532158 6.146648 6.870257 29 H 7.874789 8.702926 8.551655 4.211523 5.123025 30 H 7.930804 8.467299 8.746958 4.402307 5.063049 31 N 10.097648 10.769387 10.948212 6.397729 7.557046 32 H 10.334314 10.889238 11.081949 6.768299 7.274551 33 H 10.313079 11.091546 10.942426 6.675443 7.310241 34 H 10.232763 11.011166 11.055106 6.527667 7.861199 35 H 2.595591 3.000203 2.524997 3.813501 2.105677 36 H 7.129966 7.490794 7.036546 6.007071 3.867931 37 H 9.255547 9.694119 9.287824 7.319573 5.679028 38 C 10.090999 10.609077 11.073027 6.498488 7.787870 39 N 9.804238 10.164534 10.818945 6.355698 7.417490 40 N 10.691280 11.229511 11.734156 7.169762 8.748286 41 H 10.111844 10.361995 11.205384 6.816991 7.961907 42 H 11.515428 12.116568 12.515268 7.937984 9.492262 43 H 11.032418 11.456042 12.143739 7.638357 9.224525 6 7 8 9 10 6 C 0.000000 7 N 1.372021 0.000000 8 C 2.416292 1.398583 0.000000 9 H 3.287358 2.041222 2.459766 0.000000 10 H 4.093902 3.401080 4.345613 2.474741 0.000000 11 H 3.462026 2.705171 3.367185 2.491450 1.766752 12 H 2.900315 2.763444 3.971092 3.048330 1.760000 13 H 3.167950 2.646577 3.536074 2.211348 3.389414 14 C 2.355372 2.671355 2.308343 4.539683 5.954810 15 O 3.499861 2.252979 1.201116 2.216269 4.366694 16 N 3.563513 4.016789 3.540747 5.864943 7.264576 17 O 2.352803 3.605120 4.134510 5.607769 6.299059 18 H 4.331006 4.542944 3.778694 6.216017 7.786314 19 C 4.099824 4.910318 4.731014 6.883934 8.044954 20 C 3.585944 4.700643 4.927077 6.728382 7.578261 21 C 4.673149 5.901816 6.254575 7.912226 8.565423 22 C 5.490697 6.281556 5.997300 8.229590 9.425434 23 C 5.923820 7.074154 7.248037 9.096662 9.866561 24 C 6.252510 7.226803 7.134020 9.228319 10.238978 25 O 6.445244 7.039414 6.507749 8.879102 10.254890 26 H 7.306826 8.244356 8.073157 10.230833 11.285743 27 C 6.551695 6.885165 6.112024 8.562751 10.072197 28 C 8.070246 8.358066 7.506517 9.966149 11.515160 29 H 6.249966 6.446379 5.561173 8.002960 9.715897 30 H 6.210803 6.499438 5.737671 8.168403 9.520991 31 N 8.645643 8.716928 7.692939 10.123416 11.771002 32 H 8.504422 8.886471 8.124859 10.572178 11.949312 33 H 8.534549 8.866133 8.033524 10.477310 12.125961 34 H 8.902929 8.883864 7.782386 10.176624 11.981673 35 H 1.070500 2.090617 3.362999 3.605967 3.855978 36 H 4.735316 6.061051 6.633811 8.009988 8.420568 37 H 6.807340 8.014610 8.265965 10.029152 10.684906 38 C 8.790652 8.767621 7.717908 10.087459 11.592298 39 N 8.420566 8.484512 7.557254 9.895403 11.166653 40 N 9.647919 9.451284 8.283652 10.555905 12.155918 41 H 8.878370 8.861876 7.925128 10.168000 11.332315 42 H 10.431476 10.258029 9.076939 11.367159 13.044852 43 H 10.073773 9.840684 8.688667 10.888906 12.362673 11 12 13 14 15 11 H 0.000000 12 H 1.765539 0.000000 13 H 4.023418 3.512565 0.000000 14 C 4.841099 4.935519 4.890042 0.000000 15 O 3.490118 4.459802 3.778757 3.411487 0.000000 16 N 6.068070 6.160521 6.158431 1.346199 4.532477 17 O 5.518815 4.819287 5.218876 2.438522 5.334738 18 H 6.508582 6.823193 6.707450 1.981206 4.580439 19 C 6.934498 6.730016 6.867419 2.423540 5.810960 20 C 6.657761 6.110783 6.414489 2.787903 6.104730 21 C 7.747918 6.998716 7.385374 4.158118 7.441879 22 C 8.265973 8.094401 8.206636 3.714440 7.012894 23 C 8.952177 8.314401 8.635302 5.010515 8.401254 24 C 9.170897 8.783635 8.987227 4.828609 8.211884 25 O 8.993718 9.038352 9.042993 4.372444 7.383398 26 H 10.178004 9.837326 10.015025 5.773200 9.112616 27 C 8.701345 9.019630 9.029214 4.266869 6.819592 28 C 10.095034 10.495011 10.495917 5.770510 8.113619 29 H 8.424737 8.796224 8.444919 3.916646 6.183254 30 H 8.049494 8.459476 8.832425 3.977106 6.437696 31 N 10.294058 10.919272 10.888416 6.302695 8.104784 32 H 10.477457 10.832426 11.120384 6.285675 8.790893 33 H 10.791579 11.104935 10.832597 6.256634 8.651531 34 H 10.567581 11.232261 10.914324 6.550895 8.100608 35 H 3.584433 2.489158 3.070504 3.358492 4.339461 36 H 7.771331 6.800511 7.295056 4.742310 7.833052 37 H 9.834278 9.085969 9.452825 6.056167 9.430596 38 C 10.012527 10.790286 11.097568 6.520494 8.048355 39 N 9.526106 10.262610 10.949022 6.264283 7.980608 40 N 10.579182 11.525021 11.716148 7.405857 8.423174 41 H 9.639780 10.491032 11.382494 6.824717 8.263980 42 H 11.497500 12.412427 12.450373 8.144453 9.212931 43 H 10.731823 11.758588 12.183248 7.911128 8.784537 16 17 18 19 20 16 N 0.000000 17 O 2.756799 0.000000 18 H 0.990858 3.746807 0.000000 19 C 1.412108 2.409089 2.110154 0.000000 20 C 2.401455 1.362076 3.315580 1.401267 0.000000 21 C 3.683522 2.322074 4.520139 2.430342 1.372068 22 C 2.485189 3.655614 2.745895 1.392575 2.395028 23 C 4.202082 3.595648 4.837304 2.793102 2.375890 24 C 3.736329 4.096708 4.122943 2.407752 2.735793 25 O 3.029377 4.865715 2.818193 2.466797 3.690746 26 H 4.592457 5.169436 4.817612 3.361447 3.808226 27 C 2.994987 5.410660 2.360820 3.079143 4.460194 28 C 4.516628 6.893740 3.826331 4.521666 5.865793 29 H 2.776104 5.379227 1.974283 3.195700 4.583428 30 H 2.812881 5.210389 2.206127 3.069703 4.389288 31 N 5.203000 7.800305 4.342529 5.535282 6.921993 32 H 5.005001 7.163139 4.436161 4.814199 6.065018 33 H 4.984138 7.260223 4.342090 4.863821 6.166842 34 H 5.522449 8.190902 4.607371 5.963603 7.363599 35 H 4.471022 2.635893 5.305768 4.781621 3.989913 36 H 4.511742 2.508306 5.415078 3.388037 2.110420 37 H 5.276040 4.456965 5.901459 3.867202 3.351889 38 C 5.547369 8.124350 4.690444 6.014291 7.359330 39 N 5.307813 7.676847 4.585757 5.678173 6.927461 40 N 6.569070 9.228189 5.646610 7.203848 8.559321 41 H 5.990194 8.285511 5.291020 6.437326 7.628153 42 H 7.244141 9.924735 6.309682 7.801825 9.182423 43 H 7.138976 9.724970 6.254103 7.790999 9.103850 21 22 23 24 25 21 C 0.000000 22 C 2.791567 0.000000 23 C 1.386973 2.413532 0.000000 24 C 2.389302 1.396621 1.371936 0.000000 25 O 4.136005 1.354137 3.577716 2.291509 0.000000 26 H 3.372781 2.113507 2.138755 1.072840 2.428375 27 C 5.196673 2.475526 4.853261 3.638948 1.407795 28 C 6.438293 3.658319 5.855288 4.521481 2.339844 29 H 5.473115 2.903991 5.295453 4.172635 2.057945 30 H 5.224243 2.757345 5.038003 3.955308 2.062445 31 N 7.651757 4.898220 7.193873 5.891929 3.647107 32 H 6.485892 3.819508 5.780024 4.456430 2.591545 33 H 6.628107 3.870657 5.928584 4.569799 2.529603 34 H 8.144706 5.393368 7.724976 6.427810 4.149446 35 H 4.843696 6.143527 6.187040 6.724309 7.212164 36 H 1.072867 3.863912 2.159568 3.374951 5.208819 37 H 2.137056 3.384106 1.074125 2.123617 4.415088 38 C 8.161996 5.540976 7.810004 6.578817 4.431406 39 N 7.684408 5.249736 7.365734 6.221738 4.312490 40 N 9.441466 6.826304 9.145681 7.916152 5.713458 41 H 8.412258 6.109260 8.156612 7.072440 5.255145 42 H 10.002847 7.300822 9.606159 8.320829 6.092108 43 H 9.990222 7.460427 9.724394 8.531780 6.408157 26 27 28 29 30 26 H 0.000000 27 C 3.803455 0.000000 28 C 4.330251 1.524024 0.000000 29 H 4.450755 1.086416 2.141111 0.000000 30 H 4.247590 1.080637 2.142919 1.780296 0.000000 31 N 5.763813 2.476190 1.442854 2.699477 2.766251 32 H 4.126510 2.135548 1.080510 3.028054 2.441070 33 H 4.238198 2.136801 1.083251 2.479660 3.028024 34 H 6.317116 2.988071 2.101657 2.861669 3.432842 35 H 7.795831 7.447896 8.970581 7.201335 7.111976 36 H 4.282412 6.253707 7.508655 6.500060 6.236877 37 H 2.470757 5.750664 6.609387 6.245466 5.969205 38 C 6.530602 3.174358 2.460879 3.495396 2.975121 39 N 6.224668 3.203058 2.793272 3.786802 2.648607 40 N 7.877039 4.395732 3.666151 4.482410 4.229155 41 H 7.102589 4.153907 3.787853 4.689385 3.488694 42 H 8.175423 4.846685 3.868844 4.913046 4.865140 43 H 8.505101 5.108744 4.431932 5.282964 4.775546 31 32 33 34 35 31 N 0.000000 32 H 2.069886 0.000000 33 H 2.056002 1.753065 0.000000 34 H 0.993598 2.917554 2.315526 0.000000 35 H 9.618362 9.350689 9.413107 9.903772 0.000000 36 H 8.712300 7.538013 7.697085 9.203182 4.663708 37 H 7.996153 6.435671 6.605780 8.544566 6.959990 38 C 1.366861 2.683394 3.316128 2.024077 9.770083 39 N 2.290402 2.645781 3.822754 3.143168 9.345579 40 N 2.296783 3.987120 4.338082 2.411160 10.665681 41 H 3.147911 3.582828 4.801267 3.904063 9.794522 42 H 2.463855 4.191651 4.332168 2.359160 11.452488 43 H 3.158180 4.583734 5.186426 3.394048 11.076999 36 37 38 39 40 36 H 0.000000 37 H 2.496895 0.000000 38 C 9.189361 8.637917 0.000000 39 N 8.670937 8.173264 1.262353 0.000000 40 N 10.462039 9.995599 1.399970 2.379805 0.000000 41 H 9.360345 8.958910 1.887255 1.001683 2.490125 42 H 11.046643 10.411546 2.004189 3.098905 1.001292 43 H 10.986867 10.566234 1.998682 2.535383 0.999311 41 42 43 41 H 0.000000 42 H 3.278283 0.000000 43 H 2.236352 1.614502 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.051664 -1.490404 0.004294 2 6 0 -5.546176 -1.567231 1.435754 3 8 0 -5.886129 -0.610885 -0.679941 4 7 0 -1.368884 -1.418830 -0.489370 5 6 0 -2.153737 0.769222 0.096205 6 6 0 -3.395709 0.306865 0.177772 7 7 0 -3.660596 -1.016771 -0.067720 8 6 0 -2.652558 -1.899749 -0.468023 9 1 0 -5.046367 -2.465326 -0.452317 10 1 0 -6.552477 -1.969547 1.447730 11 1 0 -4.898665 -2.208596 2.021465 12 1 0 -5.565717 -0.579563 1.885736 13 1 0 -5.788700 -0.737772 -1.616173 14 6 0 -1.129475 -0.180224 -0.240208 15 8 0 -2.924276 -3.039074 -0.734078 16 7 0 0.137947 0.271672 -0.281204 17 8 0 -1.852245 2.075183 0.340425 18 1 0 0.819366 -0.409050 -0.513766 19 6 0 0.475231 1.630017 -0.093613 20 6 0 -0.569324 2.513569 0.209356 21 6 0 -0.366223 3.858896 0.386610 22 6 0 1.761701 2.151492 -0.204624 23 6 0 0.919634 4.364198 0.264408 24 6 0 1.963244 3.521641 -0.024004 25 8 0 2.904658 1.486596 -0.496604 26 1 0 2.968607 3.884312 -0.117292 27 6 0 3.123894 0.097338 -0.435084 28 6 0 4.632304 -0.090682 -0.544619 29 1 0 2.642487 -0.401824 -1.271376 30 1 0 2.775537 -0.313490 0.501743 31 7 0 5.027518 -1.476999 -0.605944 32 1 0 5.107461 0.380577 0.303698 33 1 0 4.982665 0.399548 -1.444816 34 1 0 5.061407 -1.914036 -1.497620 35 1 0 -4.226019 0.932924 0.431947 36 1 0 -1.208213 4.484005 0.613184 37 1 0 1.098983 5.414531 0.399985 38 6 0 4.995580 -2.294046 0.489374 39 7 0 4.612461 -1.864651 1.612928 40 7 0 5.429296 -3.592027 0.194330 41 1 0 4.730032 -2.542153 2.341308 42 1 0 6.264275 -3.593525 -0.358295 43 1 0 5.614739 -4.117742 1.023703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2953850 0.1144762 0.0863357 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2164.6837906521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.09D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 0.004781 -0.000882 -0.000983 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.63001723 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0015 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 -0.002179860 0.000914777 -0.000164957 2 6 -0.000115919 0.000505824 -0.000361901 3 8 0.001405889 -0.002067443 -0.001921976 4 7 0.001726601 -0.001904689 -0.003053067 5 6 -0.000904830 0.001964148 -0.000595117 6 6 0.003333248 0.001448071 0.000756757 7 7 -0.000318182 -0.002502189 -0.004068195 8 6 0.001210066 0.004404573 0.006506510 9 1 -0.000772091 0.000194788 0.000938853 10 1 -0.000615836 0.000184471 0.000379295 11 1 0.000266387 -0.000202038 0.000000372 12 1 0.000935086 0.000080203 0.000320522 13 1 -0.000974972 0.000633262 0.001539486 14 6 -0.002201297 -0.000783194 0.001126123 15 8 -0.001461748 -0.001069430 -0.001250444 16 7 -0.000730153 -0.000694577 -0.000089282 17 8 -0.000130518 -0.000459568 0.000698105 18 1 -0.000153973 0.000367989 -0.000297072 19 6 0.001250058 -0.001099287 0.000212347 20 6 0.000946984 0.001273007 -0.001040469 21 6 -0.001394265 0.000214886 -0.000127536 22 6 -0.001753463 0.002349648 0.002133144 23 6 0.000412342 -0.001289967 0.000652967 24 6 0.001462643 0.001387606 -0.000270981 25 8 0.000381465 -0.002940797 -0.004017717 26 1 -0.000074724 0.000125612 -0.000053181 27 6 -0.000096447 0.000233387 0.001963057 28 6 0.000261702 -0.001102591 0.000551039 29 1 0.000087554 0.000090756 0.000061798 30 1 0.000577197 -0.000483542 -0.000158867 31 7 -0.001642043 0.000936734 -0.000073811 32 1 0.000473123 0.000120356 -0.000188288 33 1 -0.000104338 0.000172252 0.000309344 34 1 0.001574401 -0.001545907 0.000310686 35 1 0.000118883 -0.000608143 -0.000732656 36 1 -0.000009801 -0.000148251 0.000106749 37 1 -0.000180752 -0.000089992 0.000041039 38 6 0.000069208 0.003888129 -0.000255995 39 7 -0.000080537 -0.001811272 0.000005586 40 7 -0.005843325 0.005865621 0.002380850 41 1 0.000662283 -0.000488022 -0.000365447 42 1 0.001193763 -0.003043014 -0.002906222 43 1 0.003390190 -0.003022184 0.000998554 ------------------------------------------------------------------- Cartesian Forces: Max 0.006506510 RMS 0.001671733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004495039 RMS 0.000897039 Search for a local minimum. Step number 15 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.79D-03 DEPred=-1.81D-03 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 5.0454D+00 1.3898D+00 Trust test= 9.90D-01 RLast= 4.63D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00255 0.00372 0.00693 0.00890 Eigenvalues --- 0.00955 0.01025 0.01097 0.01194 0.01222 Eigenvalues --- 0.01257 0.01301 0.01461 0.01585 0.01672 Eigenvalues --- 0.01748 0.01812 0.01884 0.01977 0.02059 Eigenvalues --- 0.02112 0.02133 0.02195 0.02319 0.02349 Eigenvalues --- 0.02379 0.02460 0.02576 0.02703 0.03362 Eigenvalues --- 0.03619 0.04172 0.05378 0.05469 0.05549 Eigenvalues --- 0.05616 0.05672 0.05945 0.05997 0.08450 Eigenvalues --- 0.08631 0.09479 0.10971 0.12876 0.13519 Eigenvalues --- 0.14589 0.15456 0.15743 0.15823 0.15973 Eigenvalues --- 0.15999 0.16001 0.16013 0.16017 0.16044 Eigenvalues --- 0.16080 0.16165 0.16400 0.18141 0.21500 Eigenvalues --- 0.21809 0.22017 0.22115 0.22177 0.23194 Eigenvalues --- 0.23535 0.23661 0.23986 0.24890 0.24924 Eigenvalues --- 0.24975 0.25009 0.25056 0.25432 0.25631 Eigenvalues --- 0.26122 0.27828 0.28662 0.31568 0.33291 Eigenvalues --- 0.33543 0.33563 0.33605 0.33755 0.33797 Eigenvalues --- 0.33950 0.34234 0.34844 0.35151 0.35901 Eigenvalues --- 0.36796 0.37067 0.37217 0.38749 0.38769 Eigenvalues --- 0.38928 0.38936 0.39072 0.39269 0.40014 Eigenvalues --- 0.41159 0.42135 0.42264 0.42958 0.43935 Eigenvalues --- 0.44079 0.45284 0.46741 0.46974 0.48811 Eigenvalues --- 0.49060 0.49273 0.51584 0.53275 0.56418 Eigenvalues --- 0.56843 0.57418 0.58573 0.59346 0.68851 Eigenvalues --- 0.75604 0.77945 0.92058 RFO step: Lambda=-3.26706772D-03 EMin= 2.41294472D-03 Quartic linear search produced a step of 0.22063. Iteration 1 RMS(Cart)= 0.06808614 RMS(Int)= 0.00193195 Iteration 2 RMS(Cart)= 0.00776658 RMS(Int)= 0.00055341 Iteration 3 RMS(Cart)= 0.00002397 RMS(Int)= 0.00055337 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00055337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86561 0.00039 -0.00114 -0.00302 -0.00416 2.86145 R2 2.63077 0.00132 -0.00100 0.00401 0.00301 2.63378 R3 2.78026 -0.00142 0.00065 -0.00785 -0.00720 2.77306 R4 2.03442 -0.00102 0.00013 -0.00598 -0.00585 2.02857 R5 2.04810 -0.00049 0.00002 -0.00159 -0.00157 2.04653 R6 2.04726 -0.00012 -0.00002 -0.00075 -0.00077 2.04649 R7 2.05134 -0.00065 0.00008 -0.00259 -0.00251 2.04883 R8 1.79487 -0.00171 0.00026 -0.00491 -0.00465 1.79021 R9 2.59076 -0.00115 0.00054 -0.00447 -0.00416 2.58660 R10 2.43000 0.00142 -0.00024 0.00319 0.00276 2.43276 R11 2.50909 0.00095 0.00041 0.00311 0.00375 2.51283 R12 2.71472 -0.00134 -0.00007 -0.00454 -0.00464 2.71008 R13 2.57452 0.00068 0.00002 0.00121 0.00124 2.57576 R14 2.59274 -0.00224 -0.00209 -0.01381 -0.01571 2.57704 R15 2.02295 0.00016 0.00046 0.00326 0.00372 2.02667 R16 2.64294 -0.00043 0.00007 -0.00167 -0.00162 2.64132 R17 2.26978 -0.00132 -0.00019 -0.00146 -0.00165 2.26813 R18 2.54395 -0.00133 0.00003 -0.00584 -0.00587 2.53808 R19 1.87245 0.00039 -0.00011 0.00002 -0.00009 1.87236 R20 2.66850 -0.00176 -0.00067 -0.00730 -0.00798 2.66052 R21 2.57395 0.00040 0.00020 0.00203 0.00228 2.57623 R22 2.64801 -0.00147 0.00003 -0.00607 -0.00600 2.64201 R23 2.63159 -0.00108 -0.00067 0.00022 -0.00046 2.63113 R24 2.59283 0.00110 -0.00062 0.00214 0.00152 2.59435 R25 2.62100 -0.00020 0.00030 -0.00250 -0.00220 2.61880 R26 2.02743 0.00018 0.00000 0.00081 0.00081 2.02824 R27 2.63923 -0.00131 0.00017 -0.00599 -0.00581 2.63342 R28 2.55895 -0.00208 -0.00043 -0.00629 -0.00673 2.55222 R29 2.59258 0.00147 -0.00059 0.00296 0.00238 2.59496 R30 2.02980 0.00020 0.00000 0.00092 0.00092 2.03073 R31 2.02737 0.00015 -0.00002 0.00072 0.00070 2.02808 R32 2.66035 0.00015 0.00013 0.00116 0.00129 2.66163 R33 2.87999 -0.00027 0.00017 -0.00099 -0.00082 2.87917 R34 2.05303 -0.00002 0.00025 0.00000 0.00025 2.05328 R35 2.04211 0.00005 -0.00022 -0.00115 -0.00137 2.04074 R36 2.72660 -0.00001 0.00017 0.00082 0.00098 2.72758 R37 2.04187 -0.00038 -0.00004 -0.00175 -0.00179 2.04008 R38 2.04705 -0.00024 -0.00011 -0.00159 -0.00170 2.04535 R39 1.87763 0.00040 0.00019 0.00157 0.00176 1.87939 R40 2.58299 0.00022 0.00041 0.00152 0.00193 2.58492 R41 2.38550 -0.00005 -0.00022 -0.00013 -0.00035 2.38515 R42 2.64556 -0.00117 -0.00111 -0.00090 -0.00201 2.64355 R43 1.89291 -0.00018 -0.00007 -0.00076 -0.00083 1.89208 R44 1.89217 0.00002 -0.00068 -0.00045 -0.00113 1.89103 R45 1.88842 0.00002 -0.00073 -0.00070 -0.00143 1.88700 A1 1.87601 0.00037 -0.00040 0.01425 0.01385 1.88986 A2 1.95072 -0.00002 -0.00018 -0.00249 -0.00269 1.94802 A3 1.93489 -0.00048 0.00081 -0.00774 -0.00693 1.92796 A4 1.91697 0.00044 -0.00324 -0.00033 -0.00357 1.91340 A5 1.94616 -0.00001 0.00022 -0.00426 -0.00400 1.94216 A6 1.84016 -0.00030 0.00278 -0.00003 0.00273 1.84289 A7 1.90924 0.00045 -0.00023 0.00361 0.00338 1.91262 A8 1.92350 -0.00011 0.00039 -0.00336 -0.00296 1.92054 A9 1.92952 0.00095 -0.00140 0.00612 0.00471 1.93423 A10 1.90626 -0.00028 -0.00052 -0.00139 -0.00191 1.90436 A11 1.89278 -0.00076 0.00139 -0.00480 -0.00341 1.88937 A12 1.90212 -0.00028 0.00039 -0.00030 0.00009 1.90221 A13 1.91621 -0.00033 0.00056 0.00453 0.00510 1.92131 A14 2.10504 -0.00005 0.00086 0.00157 0.00117 2.10621 A15 2.03887 -0.00088 -0.00010 -0.00543 -0.00570 2.03317 A16 2.12915 0.00040 -0.00015 0.00294 0.00286 2.13202 A17 2.11500 0.00049 0.00032 0.00278 0.00300 2.11800 A18 2.10081 0.00076 0.00001 0.00297 0.00294 2.10375 A19 2.13702 -0.00017 0.00091 0.00533 0.00620 2.14323 A20 2.04535 -0.00060 -0.00091 -0.00832 -0.00926 2.03609 A21 2.07642 -0.00086 0.00215 -0.00406 -0.00395 2.07248 A22 2.08546 0.00063 -0.00018 0.00129 -0.00093 2.08453 A23 2.11897 0.00027 0.00237 0.00697 0.00691 2.12588 A24 2.04638 -0.00007 -0.00036 -0.00248 -0.00367 2.04271 A25 2.14255 0.00007 -0.00089 -0.00146 -0.00215 2.14041 A26 2.09348 0.00009 0.00112 0.00518 0.00650 2.09998 A27 2.15224 0.00012 0.00018 0.00269 0.00234 2.15458 A28 2.08601 -0.00008 0.00031 -0.00083 -0.00013 2.08588 A29 2.04490 -0.00003 -0.00047 -0.00180 -0.00218 2.04272 A30 2.00865 0.00033 -0.00037 -0.00138 -0.00168 2.00697 A31 2.14567 -0.00012 0.00060 0.00237 0.00281 2.14849 A32 2.12677 -0.00021 -0.00020 -0.00066 -0.00079 2.12597 A33 2.09406 -0.00096 0.00003 -0.00411 -0.00411 2.08995 A34 2.04565 0.00111 0.00017 0.00255 0.00267 2.04832 A35 2.17763 -0.00183 -0.00015 -0.00426 -0.00438 2.17325 A36 2.05981 0.00072 -0.00002 0.00167 0.00167 2.06148 A37 2.11763 -0.00048 -0.00029 -0.00097 -0.00124 2.11639 A38 2.02926 0.00090 0.00025 0.00172 0.00196 2.03122 A39 2.13630 -0.00042 0.00005 -0.00075 -0.00072 2.13557 A40 2.07496 -0.00021 -0.00000 -0.00075 -0.00076 2.07420 A41 2.07420 0.00008 0.00025 0.00038 0.00063 2.07483 A42 2.13403 0.00013 -0.00024 0.00037 0.00013 2.13416 A43 2.08331 0.00054 0.00005 0.00037 0.00039 2.08371 A44 2.23072 -0.00313 -0.00024 -0.00511 -0.00537 2.22535 A45 1.96902 0.00258 0.00017 0.00458 0.00472 1.97375 A46 2.09440 -0.00003 -0.00008 0.00040 0.00033 2.09473 A47 2.09431 -0.00002 -0.00025 -0.00099 -0.00124 2.09307 A48 2.09446 0.00006 0.00033 0.00058 0.00091 2.09537 A49 2.11754 -0.00059 -0.00000 -0.00098 -0.00097 2.11657 A50 2.04387 0.00025 -0.00027 -0.00015 -0.00043 2.04345 A51 2.12176 0.00034 0.00027 0.00112 0.00139 2.12315 A52 2.22253 -0.00450 0.00002 -0.00731 -0.00729 2.21524 A53 1.84704 -0.00024 -0.00023 -0.00245 -0.00269 1.84435 A54 1.92918 -0.00002 -0.00027 0.00035 0.00008 1.92927 A55 1.94212 0.00015 0.00042 0.00348 0.00389 1.94601 A56 1.90346 0.00037 -0.00018 0.00149 0.00130 1.90477 A57 1.91183 0.00012 0.00053 0.00008 0.00061 1.91245 A58 1.92817 -0.00035 -0.00026 -0.00291 -0.00316 1.92501 A59 1.97436 0.00028 0.00143 0.00589 0.00732 1.98168 A60 1.90182 0.00023 0.00027 0.00387 0.00414 1.90596 A61 1.90077 -0.00016 -0.00091 -0.00429 -0.00519 1.89558 A62 1.90919 -0.00036 -0.00019 -0.00318 -0.00340 1.90579 A63 1.88695 -0.00001 -0.00032 -0.00071 -0.00102 1.88593 A64 1.88896 0.00000 -0.00037 -0.00196 -0.00233 1.88663 A65 2.06020 -0.00020 -0.00094 -0.01112 -0.01438 2.04582 A66 2.13397 0.00046 -0.00038 -0.00096 -0.00349 2.13048 A67 2.04543 -0.00050 -0.00212 -0.01712 -0.02147 2.02396 A68 2.11413 -0.00082 0.00157 -0.00098 0.00015 2.11428 A69 1.95853 -0.00039 -0.00190 -0.00700 -0.00934 1.94919 A70 2.21052 0.00121 0.00042 0.00820 0.00818 2.21871 A71 1.96223 -0.00069 -0.00013 -0.00721 -0.00734 1.95489 A72 1.95632 0.00136 0.00029 0.02883 0.02664 1.98296 A73 1.95016 0.00179 0.00086 0.03618 0.03455 1.98471 A74 1.87813 0.00275 0.00216 0.07633 0.07466 1.95279 D1 1.08965 -0.00034 -0.00188 -0.02899 -0.03088 1.05877 D2 -3.09744 -0.00047 -0.00242 -0.03052 -0.03295 -3.13040 D3 -0.99354 -0.00027 -0.00259 -0.02911 -0.03172 -1.02526 D4 -3.08887 0.00043 -0.00626 -0.02163 -0.02789 -3.11677 D5 -0.99278 0.00030 -0.00680 -0.02316 -0.02997 -1.02275 D6 1.11112 0.00049 -0.00698 -0.02175 -0.02873 1.08239 D7 -1.04140 -0.00027 -0.00239 -0.02825 -0.03063 -1.07203 D8 1.05469 -0.00040 -0.00293 -0.02978 -0.03270 1.02199 D9 -3.12459 -0.00021 -0.00310 -0.02837 -0.03146 3.12713 D10 -2.83437 -0.00022 0.01514 -0.07614 -0.06099 -2.89536 D11 1.32298 -0.00068 0.01757 -0.08175 -0.06418 1.25880 D12 -0.71034 -0.00057 0.01602 -0.07895 -0.06294 -0.77328 D13 -1.27520 -0.00039 0.03900 -0.01572 0.02310 -1.25210 D14 1.93863 -0.00103 0.00601 -0.08119 -0.07500 1.86363 D15 0.80541 0.00035 0.03621 0.00031 0.03634 0.84175 D16 -2.26395 -0.00029 0.00322 -0.06517 -0.06176 -2.32571 D17 2.90430 0.00040 0.03640 -0.00494 0.03127 2.93557 D18 -0.16505 -0.00025 0.00341 -0.07041 -0.06683 -0.23188 D19 -0.08279 0.00188 0.01891 0.07258 0.09124 0.00845 D20 3.10119 -0.00096 0.02429 0.03872 0.06296 -3.11903 D21 0.02076 -0.00080 -0.00465 -0.02823 -0.03305 -0.01229 D22 -3.12926 -0.00073 -0.00366 -0.01924 -0.02301 3.13092 D23 -0.01241 0.00046 -0.00087 0.01650 0.01572 0.00332 D24 3.13030 0.00091 0.00170 0.03005 0.03190 -3.12098 D25 -3.13502 0.00002 -0.00388 -0.00134 -0.00516 -3.14018 D26 0.00769 0.00047 -0.00132 0.01221 0.01101 0.01870 D27 0.02928 -0.00042 -0.00482 -0.01824 -0.02304 0.00625 D28 -3.10407 -0.00049 -0.00579 -0.02704 -0.03285 -3.13693 D29 -3.13113 0.00001 -0.00185 -0.00056 -0.00233 -3.13346 D30 0.01870 -0.00006 -0.00282 -0.00936 -0.01215 0.00656 D31 -3.11035 0.00039 0.00264 0.02003 0.02280 -3.08755 D32 0.05105 -0.00005 -0.00050 0.00151 0.00100 0.05205 D33 -3.11990 -0.00001 -0.01778 -0.03698 -0.05487 3.10841 D34 -0.05199 0.00066 0.01554 0.02955 0.04531 -0.00668 D35 0.02063 -0.00044 -0.02022 -0.04983 -0.07008 -0.04945 D36 3.08854 0.00024 0.01309 0.01670 0.03010 3.11865 D37 -3.11607 -0.00121 0.00930 -0.00745 0.00206 -3.11401 D38 -0.01562 0.00155 0.00406 0.02525 0.02944 0.01381 D39 0.09957 -0.00182 -0.02448 -0.07410 -0.09867 0.00090 D40 -3.08316 0.00093 -0.02972 -0.04140 -0.07130 3.12873 D41 0.00514 0.00002 0.00341 0.00274 0.00611 0.01125 D42 3.07826 0.00011 0.00393 0.00808 0.01198 3.09024 D43 3.13882 0.00009 0.00434 0.01121 0.01553 -3.12883 D44 -0.07125 0.00018 0.00486 0.01655 0.02141 -0.04984 D45 0.05354 -0.00018 -0.00358 -0.01580 -0.01942 0.03412 D46 -3.07321 -0.00013 -0.00412 -0.01237 -0.01654 -3.08976 D47 3.12211 -0.00006 -0.00303 -0.01012 -0.01318 3.10894 D48 -0.00464 -0.00001 -0.00357 -0.00670 -0.01029 -0.01494 D49 -0.07013 0.00006 0.00186 -0.00070 0.00119 -0.06894 D50 3.06840 0.00008 0.00177 0.00205 0.00383 3.07224 D51 0.01973 0.00010 0.00007 0.00753 0.00756 0.02730 D52 -3.11861 0.00007 0.00017 0.00460 0.00476 -3.11385 D53 -3.13566 0.00002 0.00057 0.00428 0.00482 -3.13085 D54 0.00918 -0.00000 0.00067 0.00135 0.00201 0.01119 D55 3.11718 -0.00008 -0.00109 -0.00831 -0.00940 3.10778 D56 -0.00616 -0.00002 0.00093 0.00306 0.00397 -0.00219 D57 -0.00947 -0.00003 -0.00164 -0.00487 -0.00650 -0.01597 D58 -3.13281 0.00003 0.00039 0.00651 0.00686 -3.12594 D59 -3.14074 -0.00000 0.00055 -0.00062 -0.00005 -3.14079 D60 -0.00115 0.00000 0.00020 -0.00113 -0.00091 -0.00206 D61 -0.00224 0.00002 0.00045 0.00217 0.00262 0.00038 D62 3.13735 0.00002 0.00011 0.00165 0.00176 3.13911 D63 -0.00438 -0.00000 -0.00059 -0.00212 -0.00270 -0.00708 D64 -3.14114 -0.00001 -0.00058 -0.00213 -0.00271 3.13934 D65 3.13929 -0.00001 -0.00023 -0.00159 -0.00181 3.13748 D66 0.00253 -0.00002 -0.00022 -0.00159 -0.00182 0.00071 D67 0.00322 0.00004 0.00155 0.00501 0.00656 0.00978 D68 3.14122 0.00003 0.00066 0.00296 0.00362 -3.13834 D69 3.12917 -0.00007 -0.00019 -0.00483 -0.00506 3.12411 D70 -0.01601 -0.00007 -0.00108 -0.00688 -0.00800 -0.02401 D71 -0.29476 -0.00124 -0.01481 -0.13080 -0.14561 -0.44038 D72 2.86409 -0.00117 -0.01290 -0.12002 -0.13293 2.73116 D73 0.00390 -0.00002 -0.00041 -0.00145 -0.00187 0.00202 D74 -3.13394 -0.00002 0.00052 0.00070 0.00120 -3.13274 D75 3.14066 -0.00001 -0.00042 -0.00145 -0.00187 3.13879 D76 0.00281 -0.00001 0.00051 0.00070 0.00121 0.00402 D77 -2.91911 0.00093 0.00578 0.06784 0.07362 -2.84549 D78 1.30552 0.00064 0.00627 0.06730 0.07357 1.37910 D79 -0.84371 0.00100 0.00650 0.06834 0.07484 -0.76888 D80 -3.06001 0.00001 0.00185 0.01243 0.01429 -3.04572 D81 1.09562 0.00011 0.00094 0.00977 0.01069 1.10631 D82 -0.96147 0.00007 0.00175 0.01236 0.01411 -0.94736 D83 -0.98436 0.00004 0.00131 0.01225 0.01358 -0.97078 D84 -3.11191 0.00014 0.00040 0.00959 0.00998 -3.10194 D85 1.11418 0.00010 0.00121 0.01218 0.01339 1.12757 D86 1.12785 -0.00008 0.00121 0.00966 0.01089 1.13873 D87 -0.99971 0.00001 0.00030 0.00700 0.00729 -0.99242 D88 -3.05680 -0.00003 0.00111 0.00959 0.01070 -3.04610 D89 1.53126 -0.00081 -0.01072 -0.08890 -0.09953 1.43172 D90 -1.28849 0.00018 0.00340 0.01899 0.02231 -1.26619 D91 -2.62851 -0.00057 -0.00954 -0.08224 -0.09171 -2.72022 D92 0.83493 0.00041 0.00458 0.02564 0.03013 0.86506 D93 -0.57515 -0.00078 -0.01027 -0.08674 -0.09694 -0.67209 D94 2.88828 0.00021 0.00385 0.02114 0.02491 2.91319 D95 0.00186 0.00059 -0.00957 -0.00254 -0.01192 -0.01006 D96 -3.13574 -0.00104 -0.00236 -0.05898 -0.06090 3.08654 D97 -2.82046 0.00152 0.00427 0.10347 0.10732 -2.71314 D98 0.32512 -0.00011 0.01149 0.04703 0.05834 0.38346 D99 -3.03814 -0.00164 0.00721 -0.04366 -0.03657 -3.07471 D100 0.09885 0.00024 -0.00108 0.02143 0.02047 0.11933 D101 0.79120 -0.00190 -0.00502 -0.01483 -0.02116 0.77005 D102 2.90100 0.00388 -0.00144 0.12978 0.12972 3.03071 D103 -2.34614 -0.00364 0.00270 -0.07503 -0.07371 -2.41984 D104 -0.23635 0.00214 0.00628 0.06959 0.07717 -0.15918 Item Value Threshold Converged? Maximum Force 0.004495 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.254361 0.001800 NO RMS Displacement 0.068248 0.001200 NO Predicted change in Energy=-2.015625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.866866 -5.374939 2.312067 2 6 0 7.071598 -5.309137 3.810935 3 8 0 6.495154 -6.676065 1.978303 4 7 0 5.199512 -2.420591 0.815359 5 6 0 3.563511 -3.863624 1.810540 6 6 0 4.527745 -4.708290 2.164069 7 7 0 5.830511 -4.436480 1.866366 8 6 0 6.202769 -3.277769 1.179017 9 1 0 7.762255 -5.081531 1.797737 10 1 0 7.858488 -5.994645 4.100284 11 1 0 7.351116 -4.304621 4.103535 12 1 0 6.165926 -5.590497 4.336360 13 1 0 6.570236 -6.806025 1.042927 14 6 0 3.973779 -2.681338 1.110136 15 8 0 7.358880 -3.058618 0.942450 16 7 0 3.009221 -1.817785 0.752632 17 8 0 2.251350 -4.101467 2.092546 18 1 0 3.324945 -1.017683 0.260842 19 6 0 1.640720 -2.055343 0.982663 20 6 0 1.296729 -3.233693 1.651854 21 6 0 -0.007258 -3.583056 1.901538 22 6 0 0.613320 -1.209839 0.572584 23 6 0 -1.019237 -2.737940 1.474757 24 6 0 -0.709519 -1.570175 0.822025 25 8 0 0.726983 -0.042477 -0.097047 26 1 0 -1.471801 -0.892867 0.487417 27 6 0 1.839517 0.821193 -0.109173 28 6 0 1.320689 2.153368 -0.635915 29 1 0 2.605857 0.446261 -0.782031 30 1 0 2.245546 0.957497 0.882176 31 7 0 2.357712 3.136857 -0.837568 32 1 0 0.587903 2.546331 0.052604 33 1 0 0.831405 1.982136 -1.586056 34 1 0 2.876785 3.083486 -1.684210 35 1 0 4.333269 -5.631101 2.674738 36 1 0 -0.207826 -4.502289 2.418014 37 1 0 -2.046125 -2.995409 1.659163 38 6 0 2.980653 3.760328 0.208536 39 7 0 2.662737 3.505569 1.403147 40 7 0 3.995496 4.617136 -0.230684 41 1 0 3.159542 4.081229 2.054525 42 1 0 3.733520 5.179397 -1.015933 43 1 0 4.403521 5.163509 0.498771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514216 0.000000 3 O 1.393736 2.357822 0.000000 4 N 3.707880 4.563101 4.597846 0.000000 5 C 3.667118 4.289262 4.066018 2.397754 0.000000 6 C 2.436762 3.089397 2.788790 2.739316 1.329733 7 N 1.467442 2.466410 2.338808 2.359361 2.338925 8 C 2.474459 3.436323 3.503250 1.368768 2.776280 9 H 1.073473 2.140509 2.044673 3.822737 4.371831 10 H 2.136602 1.082977 2.612626 5.534867 5.313285 11 H 2.142297 1.082958 3.297428 4.357875 4.449523 12 H 2.153031 1.084193 2.616732 4.835257 4.016768 13 H 1.935643 3.186519 0.947340 4.600293 4.276371 14 C 4.131595 4.878128 4.803009 1.287362 1.434115 15 O 2.735557 3.657264 3.860691 2.255239 3.975732 16 N 5.474177 6.168117 6.103842 2.272594 2.368937 17 O 4.793006 5.257958 4.965025 3.626045 1.363034 18 H 5.978161 6.712462 6.709485 2.406167 3.249285 19 C 6.332427 6.934027 6.775537 3.581396 2.766294 20 C 6.003935 6.505245 6.243406 4.073398 2.358027 21 C 7.115684 7.532288 7.200970 5.444406 3.582931 22 C 7.712373 8.306655 8.151788 4.749528 4.156770 23 C 8.357360 8.805134 8.498733 6.261657 4.730908 24 C 8.608023 9.135601 8.905864 5.969916 4.949328 25 O 8.481576 9.124920 9.032351 5.146982 5.126981 26 H 9.641145 10.175406 9.956932 6.851854 5.994199 27 C 8.338387 8.962303 9.068704 4.759568 5.348361 28 C 9.804391 10.418082 10.562581 6.170297 6.871651 29 H 7.849586 8.611782 8.571675 4.183006 5.119925 30 H 7.968748 8.434401 8.805223 4.487969 5.083513 31 N 10.134266 10.731455 11.015490 6.457029 7.581105 32 H 10.357464 10.856875 11.120096 6.820487 7.282314 33 H 10.283419 11.010458 10.942905 6.650651 7.292062 34 H 10.170346 10.873326 11.034285 6.475938 7.806869 35 H 2.572210 2.982122 2.500144 3.809861 2.112662 36 H 7.129096 7.455283 7.060354 6.011761 3.872971 37 H 9.248235 9.649680 9.306048 7.317217 5.678444 38 C 10.147935 10.581508 11.153569 6.595099 7.812220 39 N 9.867333 10.145667 10.894214 6.473028 7.435211 40 N 10.702893 11.150247 11.775581 7.216195 8.733641 41 H 10.160202 10.323185 11.262837 6.926087 7.958857 42 H 11.501628 12.018768 12.535711 7.953778 9.475973 43 H 10.973377 11.303336 12.113607 7.632327 9.160539 6 7 8 9 10 6 C 0.000000 7 N 1.363710 0.000000 8 C 2.412969 1.397725 0.000000 9 H 3.276516 2.037752 2.463405 0.000000 10 H 4.061710 3.395726 4.319331 2.478863 0.000000 11 H 3.449043 2.708238 3.305440 2.467657 1.764544 12 H 2.860206 2.746840 3.913934 3.041697 1.756084 13 H 3.135159 2.615337 3.549949 2.228122 3.415459 14 C 2.350785 2.664557 2.308435 4.537209 5.916921 15 O 3.497012 2.255668 1.200244 2.233025 4.340712 16 N 3.557118 4.007199 3.537246 5.859660 7.222764 17 O 2.356973 3.601913 4.138444 5.605132 6.249410 18 H 4.323144 4.532520 3.772652 6.210203 7.750127 19 C 4.094968 4.899499 4.727068 6.877161 7.993641 20 C 3.588351 4.695518 4.928970 6.725980 7.528236 21 C 4.679885 5.899925 6.259367 7.913376 8.515879 22 C 5.485864 6.269303 5.990496 8.221816 9.371846 23 C 5.926756 7.068057 7.248189 9.094577 9.813945 24 C 6.251222 7.216532 7.129028 9.222395 10.184972 25 O 6.428704 7.014859 6.486885 8.858742 10.193343 26 H 7.305010 8.233010 8.066294 10.223973 11.230994 27 C 6.555103 6.890132 6.123634 8.576554 10.020139 28 C 8.075114 8.368154 7.525021 9.988002 11.470157 29 H 6.240397 6.422893 5.536414 7.987497 9.639108 30 H 6.241220 6.551000 5.803897 8.230564 9.497032 31 N 8.675552 8.759397 7.745871 10.183114 11.748415 32 H 8.521160 8.918202 8.167966 10.616077 11.924487 33 H 8.513998 8.837925 8.010230 10.458590 12.055844 34 H 8.845716 8.825020 7.728248 10.132091 11.861290 35 H 1.072466 2.079018 3.357139 3.581773 3.819884 36 H 4.746847 6.063840 6.643063 8.015139 8.373922 37 H 6.812096 8.010057 8.267679 10.028729 10.632772 38 C 8.828085 8.835030 7.801197 10.176823 11.580089 39 N 8.457230 8.563032 7.654785 9.994952 11.159052 40 N 9.642702 9.472744 8.317983 10.600335 12.095036 41 H 8.896045 8.928654 8.011405 10.257050 11.304356 42 H 10.416792 10.255248 9.079574 11.376910 12.963420 43 H 10.012046 9.801348 8.657668 10.859523 12.223424 11 12 13 14 15 11 H 0.000000 12 H 1.764187 0.000000 13 H 4.029158 3.533790 0.000000 14 C 4.796029 4.865926 4.874336 0.000000 15 O 3.397800 4.399111 3.830811 3.410186 0.000000 16 N 6.022040 6.086153 6.135767 1.343095 4.527167 17 O 5.485705 4.751402 5.202798 2.438987 5.338269 18 H 6.463768 6.752159 6.681951 1.977380 4.571940 19 C 6.885326 6.649969 6.846367 2.418943 5.805647 20 C 6.619155 6.039054 6.398611 2.786602 6.106028 21 C 7.714604 6.932992 7.374833 4.157893 7.446803 22 C 8.212380 8.011717 8.186780 3.707689 7.004097 23 C 8.912226 8.243326 8.621826 5.006632 8.401133 24 C 9.122463 8.705474 8.969824 4.821926 8.205427 25 O 8.926919 8.945262 9.010478 4.354602 7.359329 26 H 10.127203 9.757918 9.997419 5.765479 9.103761 27 C 8.625462 8.921342 9.048839 4.278961 6.828046 28 C 10.026668 10.400350 10.518887 5.784631 8.131162 29 H 8.304042 8.678391 8.464185 3.902996 6.152174 30 H 8.008364 8.377171 8.888254 4.034833 6.502231 31 N 10.233484 10.836915 10.960955 6.344810 8.158681 32 H 10.444455 10.755133 11.146103 6.317519 8.834785 33 H 10.695859 10.994403 10.820236 6.236341 8.626151 34 H 10.397200 11.059100 10.903270 6.499612 8.044499 35 H 3.592827 2.474120 3.007869 3.358320 4.332760 36 H 7.747106 6.744551 7.289732 4.744706 7.843247 37 H 9.797812 9.018850 9.441515 6.053042 9.432486 38 C 9.965710 10.706205 11.190582 6.579835 8.136678 39 N 9.501161 10.179120 11.033008 6.331074 8.084217 40 N 10.471074 11.391419 11.778794 7.420646 8.462021 41 H 9.596365 10.382071 11.453753 6.876566 8.357546 42 H 11.368490 12.270055 12.487442 8.146720 9.211048 43 H 10.551215 11.553433 12.176227 7.880360 8.748393 16 17 18 19 20 16 N 0.000000 17 O 2.754077 0.000000 18 H 0.990809 3.743991 0.000000 19 C 1.407886 2.406519 2.105797 0.000000 20 C 2.397087 1.363284 3.310480 1.398090 0.000000 21 C 3.679037 2.325198 4.514045 2.427770 1.372873 22 C 2.478378 3.654441 2.736242 1.392334 2.393295 23 C 4.194833 3.596889 4.827504 2.789886 2.375044 24 C 3.727620 4.097366 4.110605 2.405164 2.735131 25 O 3.013682 4.857305 2.797949 2.460146 3.683358 26 H 4.583161 5.170436 4.803716 3.359227 3.807905 27 C 3.012494 5.408305 2.392671 3.083195 4.453980 28 C 4.533129 6.887205 3.857043 4.520560 5.852768 29 H 2.764742 5.391725 1.935925 3.209931 4.602138 30 H 2.881349 5.201745 2.335058 3.074593 4.365631 31 N 5.244205 7.809624 4.404799 5.548537 6.921476 32 H 5.039675 7.149940 4.498551 4.811324 6.038933 33 H 4.965052 7.249730 4.315981 4.853303 6.156742 34 H 5.475235 8.141168 4.561104 5.920105 7.316602 35 H 4.470903 2.648228 5.303511 4.785288 4.001803 36 H 4.508819 2.512795 5.410762 3.385986 2.111877 37 H 5.269262 4.458641 5.891952 3.864479 3.351344 38 C 5.604659 8.117216 4.790685 6.018033 7.337241 39 N 5.374134 7.649282 4.712026 5.669662 6.880805 40 N 6.583909 9.189858 5.695825 7.179078 8.512509 41 H 6.042838 8.233030 5.407732 6.411960 7.559121 42 H 7.253481 9.899187 6.340417 7.792026 9.156152 43 H 7.123692 9.644260 6.279098 7.744614 9.027445 21 22 23 24 25 21 C 0.000000 22 C 2.789874 0.000000 23 C 1.385808 2.411276 0.000000 24 C 2.389604 1.393544 1.373193 0.000000 25 O 4.131483 1.350577 3.575664 2.289562 0.000000 26 H 3.373684 2.110795 2.141016 1.073212 2.428871 27 C 5.181791 2.468490 4.832054 3.617093 1.408477 28 C 6.411605 3.643076 5.818512 4.484653 2.337649 29 H 5.501392 2.923671 5.326682 4.198896 2.058698 30 H 5.170189 2.730816 4.966510 3.889107 2.065153 31 N 7.632367 4.891339 7.159880 5.858183 3.649084 32 H 6.429787 3.792075 5.703414 4.384169 2.596857 33 H 6.621030 3.859533 5.922210 4.559849 2.515375 34 H 8.100499 5.352479 7.684209 6.387438 4.112467 35 H 4.861327 6.148547 6.201585 6.734491 7.205609 36 H 1.073296 3.862657 2.158946 3.375821 5.204740 37 H 2.135662 3.382538 1.074614 2.125702 4.415225 38 C 8.106736 5.517187 7.734981 6.512143 4.430997 39 N 7.591171 5.208168 7.248687 6.121518 4.311189 40 N 9.370783 6.785130 9.063841 7.843990 5.693244 41 H 8.294173 6.055972 8.018690 6.958955 5.248958 42 H 9.964218 7.285696 9.564333 8.287063 6.095210 43 H 9.895713 7.415567 9.632848 8.461098 6.401111 26 27 28 29 30 26 H 0.000000 27 C 3.776077 0.000000 28 C 4.282456 1.523591 0.000000 29 H 4.475719 1.086550 2.141781 0.000000 30 H 4.171133 1.079912 2.142444 1.777856 0.000000 31 N 5.714844 2.482214 1.443375 2.702586 2.778437 32 H 4.032310 2.137477 1.079561 3.029695 2.441385 33 H 4.227256 2.131962 1.082352 2.480735 3.023548 34 H 6.279933 2.945274 2.094154 2.800409 3.391847 35 H 7.806028 7.456612 8.979645 7.201911 7.140132 36 H 4.284013 6.238410 7.480683 6.530333 6.179571 37 H 2.474575 5.726402 6.566028 6.280562 5.886223 38 C 6.446267 3.168855 2.459858 3.479186 2.974900 39 N 6.105670 3.189149 2.790575 3.760000 2.634032 40 N 7.795328 4.367172 3.659092 4.430720 4.206393 41 H 6.974726 4.129393 3.786356 4.643879 3.459406 42 H 8.138048 4.837706 3.888833 4.871233 4.862234 43 H 8.437964 5.079313 4.455594 5.208117 4.742825 31 32 33 34 35 31 N 0.000000 32 H 2.067209 0.000000 33 H 2.055049 1.750090 0.000000 34 H 0.994529 2.923019 2.325120 0.000000 35 H 9.649674 9.368764 9.400999 9.852198 0.000000 36 H 8.691223 7.477392 7.691577 9.158988 4.686328 37 H 7.951864 6.342714 6.602090 8.506830 6.976742 38 C 1.367883 2.687631 3.316895 2.012807 9.803604 39 N 2.291242 2.655003 3.822296 3.123418 9.374772 40 N 2.289513 3.997522 4.334942 2.390885 10.657482 41 H 3.146263 3.602351 4.804190 3.879894 9.802635 42 H 2.469136 4.239071 4.355432 2.360811 11.438864 43 H 3.174658 4.648401 5.218011 3.379766 11.011965 36 37 38 39 40 36 H 0.000000 37 H 2.495172 0.000000 38 C 9.127926 8.544753 0.000000 39 N 8.567139 8.031291 1.262168 0.000000 40 N 10.384962 9.900684 1.398907 2.383533 0.000000 41 H 9.227571 8.793980 1.882194 1.001246 2.491625 42 H 11.002784 10.362813 2.019874 3.130531 1.000692 43 H 10.880058 10.464817 2.019333 2.568461 0.998555 41 42 43 41 H 0.000000 42 H 3.311062 0.000000 43 H 2.266977 1.656346 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.066557 -1.458487 0.024193 2 6 0 -5.480654 -1.565868 1.476723 3 8 0 -5.928008 -0.565887 -0.611155 4 7 0 -1.407702 -1.405931 -0.574463 5 6 0 -2.154616 0.769051 0.104358 6 6 0 -3.402160 0.314666 0.177559 7 7 0 -3.682928 -0.988459 -0.110085 8 6 0 -2.686134 -1.888738 -0.496783 9 1 0 -5.090211 -2.423634 -0.445144 10 1 0 -6.495702 -1.938334 1.538247 11 1 0 -4.821021 -2.245911 2.001340 12 1 0 -5.444842 -0.596206 1.960405 13 1 0 -5.837290 -0.639563 -1.551259 14 6 0 -1.151523 -0.176585 -0.290944 15 8 0 -2.961140 -3.033327 -0.731034 16 7 0 0.113333 0.269323 -0.363128 17 8 0 -1.836578 2.064182 0.386052 18 1 0 0.779455 -0.405781 -0.649867 19 6 0 0.470168 1.610875 -0.128502 20 6 0 -0.551623 2.493541 0.234126 21 6 0 -0.324565 3.829266 0.455630 22 6 0 1.761220 2.117193 -0.252680 23 6 0 0.963400 4.320861 0.314405 24 6 0 1.987463 3.474622 -0.033207 25 8 0 2.877755 1.444556 -0.606186 26 1 0 2.995791 3.825703 -0.141834 27 6 0 3.117422 0.064721 -0.456445 28 6 0 4.624666 -0.108762 -0.595900 29 1 0 2.620063 -0.496142 -1.242993 30 1 0 2.800707 -0.289008 0.513491 31 7 0 5.048770 -1.488424 -0.594354 32 1 0 5.118350 0.415207 0.208578 33 1 0 4.938705 0.337683 -1.530540 34 1 0 4.982112 -1.985739 -1.453029 35 1 0 -4.232824 0.938264 0.444594 36 1 0 -1.150879 4.457086 0.729513 37 1 0 1.160397 5.363954 0.481567 38 6 0 5.037189 -2.250485 0.541530 39 7 0 4.661549 -1.769545 1.646364 40 7 0 5.422800 -3.570018 0.282536 41 1 0 4.765555 -2.425310 2.395797 42 1 0 6.220313 -3.644202 -0.317341 43 1 0 5.522156 -4.128110 1.104591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2990455 0.1137295 0.0865515 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2166.4785243541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.07D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001635 -0.001336 0.001293 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.63195619 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0014 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 -0.001717343 -0.001063367 -0.002433829 2 6 0.000393691 -0.001466548 0.000698992 3 8 0.000332532 -0.001129839 0.004052820 4 7 -0.000211914 0.000095760 -0.000850603 5 6 0.000656482 -0.000727172 0.000311526 6 6 -0.004370301 -0.001272121 0.000991705 7 7 0.005930640 0.000868853 -0.002496829 8 6 -0.001627038 0.003521374 0.001501877 9 1 0.001201557 0.001005190 -0.000719771 10 1 0.000171845 -0.000080158 0.000253049 11 1 0.000115702 0.000145730 -0.000148341 12 1 -0.000022391 -0.000093712 0.000608180 13 1 0.000241680 0.001047084 -0.001187331 14 6 -0.000183647 -0.001611915 0.001140942 15 8 0.000707836 -0.002090686 0.000126831 16 7 0.000147807 0.002597254 -0.001813788 17 8 -0.000021096 -0.000062672 0.000311958 18 1 -0.000484673 0.000794264 -0.000458922 19 6 -0.000219812 -0.000749719 -0.000252624 20 6 0.000966199 -0.000383430 0.000325545 21 6 -0.000900053 -0.000210076 0.000067499 22 6 -0.002155228 0.000691322 0.003646209 23 6 -0.000651240 -0.001259690 0.000375314 24 6 -0.000331844 0.000699743 0.000643183 25 8 0.002506979 -0.000956110 -0.006812551 26 1 -0.000059458 -0.000208169 0.000137072 27 6 -0.000383885 0.001248228 0.002894891 28 6 0.000275942 -0.000251670 -0.000038897 29 1 -0.000154128 0.000555911 -0.000215433 30 1 0.000786841 -0.001530412 0.000499296 31 7 -0.003443889 0.001681349 -0.002676050 32 1 0.000205265 -0.000090059 0.000491712 33 1 -0.000556715 0.000445881 -0.000433832 34 1 0.000777536 -0.001114264 0.000287827 35 1 -0.000754745 0.001156996 -0.000817114 36 1 0.000068116 0.000114732 -0.000057127 37 1 0.000119584 0.000143752 -0.000033280 38 6 0.007738988 -0.000436226 -0.001235955 39 7 0.000292113 0.000763966 0.000127615 40 7 -0.006076627 -0.001569320 0.002573398 41 1 -0.000429366 0.000759965 0.000693337 42 1 0.001712327 -0.000235655 0.001586315 43 1 -0.000594270 0.000255637 -0.001664819 ------------------------------------------------------------------- Cartesian Forces: Max 0.007738988 RMS 0.001709928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005645113 RMS 0.001060412 Search for a local minimum. Step number 16 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.94D-03 DEPred=-2.02D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 5.0454D+00 1.4362D+00 Trust test= 9.62D-01 RLast= 4.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00255 0.00326 0.00664 0.00893 Eigenvalues --- 0.00943 0.01004 0.01092 0.01196 0.01232 Eigenvalues --- 0.01257 0.01342 0.01462 0.01583 0.01669 Eigenvalues --- 0.01749 0.01813 0.01893 0.01978 0.02055 Eigenvalues --- 0.02118 0.02136 0.02203 0.02318 0.02350 Eigenvalues --- 0.02399 0.02528 0.02576 0.02703 0.03278 Eigenvalues --- 0.04111 0.04426 0.05407 0.05474 0.05547 Eigenvalues --- 0.05623 0.05665 0.05938 0.05966 0.08430 Eigenvalues --- 0.08505 0.09546 0.10956 0.12936 0.13530 Eigenvalues --- 0.14453 0.15052 0.15712 0.15929 0.15991 Eigenvalues --- 0.15999 0.16007 0.16019 0.16030 0.16067 Eigenvalues --- 0.16112 0.16164 0.16455 0.18293 0.21575 Eigenvalues --- 0.21873 0.22019 0.22119 0.22319 0.23253 Eigenvalues --- 0.23550 0.23667 0.23964 0.24889 0.24926 Eigenvalues --- 0.24993 0.25022 0.25243 0.25450 0.25614 Eigenvalues --- 0.26262 0.27840 0.28664 0.31739 0.33284 Eigenvalues --- 0.33545 0.33565 0.33610 0.33762 0.33795 Eigenvalues --- 0.33950 0.34322 0.34914 0.35309 0.35895 Eigenvalues --- 0.36797 0.37040 0.37160 0.38617 0.38754 Eigenvalues --- 0.38930 0.38940 0.39078 0.39817 0.39998 Eigenvalues --- 0.41211 0.42144 0.42450 0.43432 0.43938 Eigenvalues --- 0.44869 0.45306 0.46747 0.47031 0.48906 Eigenvalues --- 0.49163 0.49380 0.52167 0.55173 0.56457 Eigenvalues --- 0.56884 0.57427 0.58644 0.59929 0.68726 Eigenvalues --- 0.75505 0.77574 0.91155 RFO step: Lambda=-2.11077073D-03 EMin= 2.30474925D-03 Quartic linear search produced a step of 0.21980. Iteration 1 RMS(Cart)= 0.12680998 RMS(Int)= 0.00480454 Iteration 2 RMS(Cart)= 0.02894069 RMS(Int)= 0.00042165 Iteration 3 RMS(Cart)= 0.00027308 RMS(Int)= 0.00041351 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00041351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86145 0.00142 -0.00091 0.00014 -0.00078 2.86068 R2 2.63378 -0.00076 0.00066 -0.00339 -0.00273 2.63105 R3 2.77306 0.00189 -0.00158 0.00074 -0.00084 2.77222 R4 2.02857 0.00162 -0.00128 0.00182 0.00053 2.02910 R5 2.04653 0.00024 -0.00035 0.00022 -0.00012 2.04641 R6 2.04649 0.00012 -0.00017 0.00001 -0.00016 2.04634 R7 2.04883 0.00034 -0.00055 0.00133 0.00077 2.04960 R8 1.79021 0.00105 -0.00102 0.00037 -0.00065 1.78957 R9 2.58660 0.00070 -0.00091 0.00049 -0.00055 2.58604 R10 2.43276 0.00071 0.00061 0.00163 0.00213 2.43489 R11 2.51283 -0.00049 0.00082 0.00019 0.00115 2.51398 R12 2.71008 0.00065 -0.00102 0.00029 -0.00073 2.70935 R13 2.57576 0.00048 0.00027 0.00029 0.00057 2.57633 R14 2.57704 0.00484 -0.00345 0.00576 0.00241 2.57945 R15 2.02667 -0.00125 0.00082 -0.00034 0.00047 2.02714 R16 2.64132 0.00010 -0.00036 -0.00056 -0.00093 2.64039 R17 2.26813 0.00028 -0.00036 0.00085 0.00049 2.26862 R18 2.53808 0.00192 -0.00129 0.00195 0.00063 2.53871 R19 1.87236 0.00071 -0.00002 -0.00013 -0.00015 1.87220 R20 2.66052 0.00053 -0.00175 -0.00034 -0.00211 2.65841 R21 2.57623 0.00017 0.00050 0.00032 0.00085 2.57708 R22 2.64201 0.00013 -0.00132 -0.00012 -0.00142 2.64058 R23 2.63113 -0.00074 -0.00010 -0.00016 -0.00026 2.63087 R24 2.59435 0.00117 0.00033 0.00091 0.00124 2.59560 R25 2.61880 0.00056 -0.00048 -0.00000 -0.00048 2.61831 R26 2.02824 -0.00014 0.00018 -0.00014 0.00004 2.02828 R27 2.63342 0.00088 -0.00128 0.00018 -0.00110 2.63232 R28 2.55222 0.00176 -0.00148 0.00441 0.00293 2.55515 R29 2.59496 0.00143 0.00052 0.00161 0.00214 2.59710 R30 2.03073 -0.00015 0.00020 -0.00020 0.00001 2.03073 R31 2.02808 -0.00013 0.00015 -0.00014 0.00001 2.02809 R32 2.66163 0.00039 0.00028 0.00145 0.00173 2.66337 R33 2.87917 0.00032 -0.00018 0.00096 0.00078 2.87995 R34 2.05328 -0.00017 0.00006 -0.00007 -0.00002 2.05326 R35 2.04074 0.00056 -0.00030 0.00031 0.00001 2.04074 R36 2.72758 0.00010 0.00022 0.00071 0.00093 2.72851 R37 2.04008 0.00014 -0.00039 -0.00038 -0.00077 2.03930 R38 2.04535 0.00056 -0.00037 0.00103 0.00065 2.04600 R39 1.87939 0.00022 0.00039 0.00162 0.00201 1.88139 R40 2.58492 0.00258 0.00042 0.00655 0.00698 2.59190 R41 2.38515 0.00050 -0.00008 -0.00034 -0.00042 2.38473 R42 2.64355 -0.00533 -0.00044 -0.00964 -0.01008 2.63347 R43 1.89208 0.00067 -0.00018 0.00100 0.00082 1.89290 R44 1.89103 -0.00183 -0.00025 -0.00191 -0.00216 1.88887 R45 1.88700 -0.00132 -0.00031 -0.00169 -0.00200 1.88499 A1 1.88986 -0.00238 0.00304 -0.00739 -0.00435 1.88551 A2 1.94802 0.00174 -0.00059 -0.00459 -0.00519 1.94283 A3 1.92796 -0.00008 -0.00152 0.00116 -0.00035 1.92760 A4 1.91340 0.00113 -0.00079 0.00297 0.00215 1.91555 A5 1.94216 0.00085 -0.00088 0.00430 0.00341 1.94557 A6 1.84289 -0.00114 0.00060 0.00394 0.00453 1.84742 A7 1.91262 0.00019 0.00074 0.00207 0.00280 1.91542 A8 1.92054 -0.00045 -0.00065 -0.00704 -0.00769 1.91285 A9 1.93423 0.00078 0.00104 0.00459 0.00562 1.93985 A10 1.90436 -0.00003 -0.00042 0.00010 -0.00032 1.90403 A11 1.88937 -0.00039 -0.00075 0.00163 0.00085 1.89022 A12 1.90221 -0.00012 0.00002 -0.00126 -0.00123 1.90098 A13 1.92131 -0.00213 0.00112 -0.01298 -0.01186 1.90945 A14 2.10621 0.00008 0.00026 0.00052 0.00008 2.10629 A15 2.03317 0.00035 -0.00125 -0.00051 -0.00186 2.03131 A16 2.13202 -0.00046 0.00063 -0.00048 0.00016 2.13218 A17 2.11800 0.00011 0.00066 0.00097 0.00155 2.11955 A18 2.10375 0.00014 0.00065 0.00059 0.00122 2.10497 A19 2.14323 -0.00106 0.00136 -0.00031 0.00103 2.14425 A20 2.03609 0.00092 -0.00204 -0.00037 -0.00243 2.03366 A21 2.07248 0.00130 -0.00087 -0.00300 -0.00493 2.06755 A22 2.08453 0.00018 -0.00020 0.00302 0.00172 2.08624 A23 2.12588 -0.00148 0.00152 -0.00125 -0.00104 2.12484 A24 2.04271 0.00088 -0.00081 0.00033 -0.00092 2.04179 A25 2.14041 0.00186 -0.00047 0.00386 0.00351 2.14391 A26 2.09998 -0.00273 0.00143 -0.00405 -0.00250 2.09748 A27 2.15458 0.00003 0.00051 0.00024 0.00046 2.15504 A28 2.08588 -0.00035 -0.00003 -0.00128 -0.00112 2.08475 A29 2.04272 0.00032 -0.00048 0.00102 0.00057 2.04329 A30 2.00697 0.00140 -0.00037 0.00361 0.00329 2.01026 A31 2.14849 -0.00139 0.00062 -0.00263 -0.00211 2.14638 A32 2.12597 -0.00001 -0.00017 -0.00123 -0.00136 2.12461 A33 2.08995 -0.00001 -0.00090 -0.00145 -0.00236 2.08759 A34 2.04832 0.00112 0.00059 0.00233 0.00287 2.05119 A35 2.17325 -0.00194 -0.00096 -0.00405 -0.00498 2.16827 A36 2.06148 0.00082 0.00037 0.00167 0.00204 2.06353 A37 2.11639 -0.00015 -0.00027 0.00011 -0.00015 2.11624 A38 2.03122 0.00075 0.00043 0.00171 0.00215 2.03337 A39 2.13557 -0.00061 -0.00016 -0.00182 -0.00200 2.13358 A40 2.07420 0.00013 -0.00017 0.00081 0.00064 2.07484 A41 2.07483 -0.00011 0.00014 0.00004 0.00018 2.07500 A42 2.13416 -0.00002 0.00003 -0.00085 -0.00082 2.13334 A43 2.08371 0.00021 0.00009 -0.00006 0.00000 2.08371 A44 2.22535 -0.00462 -0.00118 -0.00941 -0.01059 2.21476 A45 1.97375 0.00441 0.00104 0.00937 0.01040 1.98415 A46 2.09473 0.00000 0.00007 0.00028 0.00035 2.09508 A47 2.09307 0.00010 -0.00027 -0.00024 -0.00052 2.09255 A48 2.09537 -0.00010 0.00020 -0.00005 0.00015 2.09552 A49 2.11657 -0.00056 -0.00021 -0.00098 -0.00120 2.11537 A50 2.04345 0.00050 -0.00009 0.00167 0.00157 2.04502 A51 2.12315 0.00006 0.00030 -0.00068 -0.00038 2.12277 A52 2.21524 -0.00565 -0.00160 -0.01436 -0.01596 2.19928 A53 1.84435 0.00071 -0.00059 0.00219 0.00159 1.84594 A54 1.92927 -0.00007 0.00002 -0.00022 -0.00020 1.92906 A55 1.94601 -0.00080 0.00086 -0.00205 -0.00121 1.94480 A56 1.90477 -0.00038 0.00029 -0.00196 -0.00167 1.90310 A57 1.91245 0.00092 0.00014 0.00589 0.00603 1.91848 A58 1.92501 -0.00033 -0.00069 -0.00352 -0.00421 1.92080 A59 1.98168 -0.00028 0.00161 0.00296 0.00456 1.98624 A60 1.90596 -0.00016 0.00091 -0.00079 0.00012 1.90608 A61 1.89558 0.00047 -0.00114 0.00232 0.00118 1.89676 A62 1.90579 0.00013 -0.00075 -0.00377 -0.00453 1.90126 A63 1.88593 -0.00010 -0.00022 -0.00049 -0.00073 1.88520 A64 1.88663 -0.00004 -0.00051 -0.00030 -0.00082 1.88581 A65 2.04582 0.00004 -0.00316 -0.01234 -0.01840 2.02742 A66 2.13048 -0.00058 -0.00077 -0.00819 -0.01156 2.11892 A67 2.02396 0.00033 -0.00472 -0.01649 -0.02405 1.99991 A68 2.11428 0.00032 0.00003 0.00561 0.00526 2.11954 A69 1.94919 0.00136 -0.00205 -0.00240 -0.00483 1.94435 A70 2.21871 -0.00162 0.00180 -0.00084 0.00058 2.21929 A71 1.95489 0.00073 -0.00161 0.00307 0.00146 1.95635 A72 1.98296 0.00178 0.00586 0.01219 0.01673 1.99970 A73 1.98471 0.00063 0.00759 0.01131 0.01759 2.00231 A74 1.95279 -0.00150 0.01641 0.00982 0.02436 1.97715 D1 1.05877 -0.00037 -0.00679 -0.02059 -0.02737 1.03140 D2 -3.13040 -0.00057 -0.00724 -0.02354 -0.03079 3.12200 D3 -1.02526 -0.00050 -0.00697 -0.02678 -0.03377 -1.05902 D4 -3.11677 0.00054 -0.00613 -0.02461 -0.03073 3.13569 D5 -1.02275 0.00035 -0.00659 -0.02757 -0.03415 -1.05690 D6 1.08239 0.00041 -0.00632 -0.03080 -0.03712 1.04527 D7 -1.07203 0.00016 -0.00673 -0.02183 -0.02856 -1.10059 D8 1.02199 -0.00003 -0.00719 -0.02479 -0.03197 0.99002 D9 3.12713 0.00003 -0.00692 -0.02803 -0.03495 3.09218 D10 -2.89536 0.00069 -0.01341 -0.07500 -0.08841 -2.98377 D11 1.25880 -0.00063 -0.01411 -0.06655 -0.08065 1.17815 D12 -0.77328 -0.00044 -0.01383 -0.07575 -0.08959 -0.86287 D13 -1.25210 0.00008 0.00508 -0.02216 -0.01714 -1.26924 D14 1.86363 0.00002 -0.01649 -0.07543 -0.09186 1.77177 D15 0.84175 -0.00104 0.00799 -0.03239 -0.02446 0.81729 D16 -2.32571 -0.00110 -0.01357 -0.08565 -0.09919 -2.42489 D17 2.93557 -0.00008 0.00687 -0.02347 -0.01664 2.91893 D18 -0.23188 -0.00014 -0.01469 -0.07673 -0.09136 -0.32324 D19 0.00845 0.00046 0.02005 0.04092 0.06097 0.06942 D20 -3.11903 -0.00057 0.01384 0.02937 0.04325 -3.07578 D21 -0.01229 -0.00014 -0.00727 -0.01406 -0.02135 -0.03365 D22 3.13092 -0.00003 -0.00506 -0.00239 -0.00747 3.12344 D23 0.00332 0.00010 0.00346 0.00545 0.00894 0.01226 D24 -3.12098 0.00031 0.00701 0.01198 0.01908 -3.10191 D25 -3.14018 -0.00009 -0.00113 -0.00631 -0.00742 3.13558 D26 0.01870 0.00012 0.00242 0.00022 0.00271 0.02142 D27 0.00625 -0.00015 -0.00506 -0.01036 -0.01543 -0.00918 D28 -3.13693 -0.00026 -0.00722 -0.02176 -0.02901 3.11725 D29 -3.13346 0.00003 -0.00051 0.00130 0.00080 -3.13265 D30 0.00656 -0.00008 -0.00267 -0.01010 -0.01277 -0.00622 D31 -3.08755 0.00025 0.00501 0.01658 0.02163 -3.06591 D32 0.05205 0.00005 0.00022 0.00425 0.00445 0.05650 D33 3.10841 0.00021 -0.01206 -0.03155 -0.04347 3.06494 D34 -0.00668 0.00024 0.00996 0.02297 0.03295 0.02627 D35 -0.04945 -0.00001 -0.01540 -0.03769 -0.05296 -0.10240 D36 3.11865 0.00002 0.00662 0.01682 0.02346 -3.14108 D37 -3.11401 -0.00050 0.00045 0.00893 0.00958 -3.10443 D38 0.01381 0.00054 0.00647 0.02026 0.02685 0.04067 D39 0.00090 -0.00052 -0.02169 -0.04605 -0.06773 -0.06684 D40 3.12873 0.00052 -0.01567 -0.03471 -0.05046 3.07827 D41 0.01125 -0.00002 0.00134 0.00842 0.00975 0.02100 D42 3.09024 0.00002 0.00263 0.00399 0.00661 3.09685 D43 -3.12883 0.00009 0.00341 0.01935 0.02275 -3.10608 D44 -0.04984 0.00012 0.00471 0.01493 0.01961 -0.03023 D45 0.03412 -0.00007 -0.00427 -0.01360 -0.01788 0.01624 D46 -3.08976 -0.00012 -0.00364 -0.01047 -0.01411 -3.10387 D47 3.10894 0.00000 -0.00290 -0.01816 -0.02107 3.08787 D48 -0.01494 -0.00004 -0.00226 -0.01502 -0.01730 -0.03224 D49 -0.06894 -0.00001 0.00026 -0.00277 -0.00248 -0.07142 D50 3.07224 -0.00007 0.00084 -0.00556 -0.00469 3.06754 D51 0.02730 -0.00000 0.00166 0.00698 0.00865 0.03595 D52 -3.11385 0.00006 0.00105 0.00994 0.01099 -3.10287 D53 -3.13085 0.00001 0.00106 0.00399 0.00504 -3.12581 D54 0.01119 0.00007 0.00044 0.00695 0.00738 0.01857 D55 3.10778 0.00004 -0.00207 -0.01073 -0.01279 3.09500 D56 -0.00219 -0.00013 0.00087 -0.00660 -0.00577 -0.00796 D57 -0.01597 -0.00000 -0.00143 -0.00757 -0.00900 -0.02497 D58 -3.12594 -0.00018 0.00151 -0.00344 -0.00198 -3.12792 D59 -3.14079 0.00001 -0.00001 0.00169 0.00169 -3.13910 D60 -0.00206 0.00003 -0.00020 0.00100 0.00081 -0.00125 D61 0.00038 -0.00005 0.00058 -0.00113 -0.00055 -0.00016 D62 3.13911 -0.00004 0.00039 -0.00182 -0.00143 3.13768 D63 -0.00708 -0.00003 -0.00059 -0.00404 -0.00462 -0.01170 D64 3.13934 0.00004 -0.00060 -0.00023 -0.00083 3.13851 D65 3.13748 -0.00005 -0.00040 -0.00333 -0.00371 3.13377 D66 0.00071 0.00003 -0.00040 0.00049 0.00008 0.00079 D67 0.00978 -0.00009 0.00144 0.00265 0.00409 0.01387 D68 -3.13834 -0.00002 0.00080 0.00228 0.00308 -3.13526 D69 3.12411 -0.00009 -0.00111 -0.00121 -0.00238 3.12172 D70 -0.02401 -0.00002 -0.00176 -0.00159 -0.00340 -0.02741 D71 -0.44038 -0.00127 -0.03201 -0.18795 -0.21995 -0.66033 D72 2.73116 -0.00138 -0.02922 -0.18392 -0.21314 2.51803 D73 0.00202 0.00011 -0.00041 0.00329 0.00287 0.00489 D74 -3.13274 0.00003 0.00026 0.00368 0.00392 -3.12883 D75 3.13879 0.00003 -0.00041 -0.00053 -0.00094 3.13785 D76 0.00402 -0.00004 0.00027 -0.00014 0.00011 0.00413 D77 -2.84549 0.00098 0.01618 0.10176 0.11794 -2.72755 D78 1.37910 0.00107 0.01617 0.10294 0.11911 1.49821 D79 -0.76888 0.00209 0.01645 0.10906 0.12550 -0.64337 D80 -3.04572 -0.00006 0.00314 0.01421 0.01736 -3.02836 D81 1.10631 0.00009 0.00235 0.01763 0.01998 1.12629 D82 -0.94736 -0.00004 0.00310 0.01711 0.02022 -0.92714 D83 -0.97078 0.00006 0.00298 0.01415 0.01714 -0.95365 D84 -3.10194 0.00021 0.00219 0.01757 0.01976 -3.08218 D85 1.12757 0.00008 0.00294 0.01705 0.02000 1.14757 D86 1.13873 -0.00001 0.00239 0.01225 0.01464 1.15338 D87 -0.99242 0.00014 0.00160 0.01567 0.01726 -0.97516 D88 -3.04610 0.00001 0.00235 0.01516 0.01751 -3.02859 D89 1.43172 -0.00024 -0.02188 -0.08539 -0.10707 1.32466 D90 -1.26619 0.00020 0.00490 0.01242 0.01713 -1.24905 D91 -2.72022 -0.00055 -0.02016 -0.08715 -0.10712 -2.82734 D92 0.86506 -0.00011 0.00662 0.01066 0.01708 0.88214 D93 -0.67209 -0.00059 -0.02131 -0.08986 -0.11096 -0.78305 D94 2.91319 -0.00015 0.00547 0.00796 0.01324 2.92642 D95 -0.01006 -0.00068 -0.00262 -0.04031 -0.04257 -0.05263 D96 3.08654 0.00073 -0.01339 0.01250 -0.00044 3.08610 D97 -2.71314 -0.00019 0.02359 0.05541 0.07855 -2.63459 D98 0.38346 0.00122 0.01282 0.10822 0.12068 0.50414 D99 -3.07471 0.00157 -0.00804 0.04921 0.04121 -3.03350 D100 0.11933 -0.00017 0.00450 -0.01235 -0.00789 0.11144 D101 0.77005 -0.00110 -0.00465 -0.04578 -0.05098 0.71907 D102 3.03071 -0.00101 0.02851 -0.00985 0.01933 3.05004 D103 -2.41984 0.00048 -0.01620 0.01112 -0.00575 -2.42559 D104 -0.15918 0.00058 0.01696 0.04705 0.06456 -0.09462 Item Value Threshold Converged? Maximum Force 0.005645 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.624685 0.001800 NO RMS Displacement 0.141671 0.001200 NO Predicted change in Energy=-1.296274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.850779 -5.475454 2.315019 2 6 0 7.116379 -5.254621 3.788891 3 8 0 6.415617 -6.787319 2.147349 4 7 0 5.237184 -2.567713 0.676907 5 6 0 3.586700 -3.884833 1.814784 6 6 0 4.532099 -4.748941 2.174427 7 7 0 5.832446 -4.547145 1.811715 8 6 0 6.226196 -3.422003 1.082828 9 1 0 7.736453 -5.278687 1.740726 10 1 0 7.865947 -5.955569 4.134604 11 1 0 7.476018 -4.245355 3.945921 12 1 0 6.215889 -5.402250 4.375139 13 1 0 6.377116 -6.990326 1.223168 14 6 0 4.013097 -2.765091 1.027421 15 8 0 7.386496 -3.239414 0.834699 16 7 0 3.065090 -1.899110 0.632251 17 8 0 2.277627 -4.058662 2.153600 18 1 0 3.385639 -1.153691 0.063797 19 6 0 1.700353 -2.070511 0.927405 20 6 0 1.338599 -3.188823 1.683091 21 6 0 0.030433 -3.474534 1.989126 22 6 0 0.691906 -1.213606 0.495018 23 6 0 -0.964440 -2.624790 1.533146 24 6 0 -0.634539 -1.510312 0.799747 25 8 0 0.840685 -0.097026 -0.252884 26 1 0 -1.383386 -0.828863 0.443863 27 6 0 1.895246 0.832673 -0.153143 28 6 0 1.348707 2.140392 -0.713283 29 1 0 2.741502 0.515021 -0.756070 30 1 0 2.202861 0.971812 0.872640 31 7 0 2.340148 3.183433 -0.831019 32 1 0 0.546473 2.489518 -0.081537 33 1 0 0.941949 1.952281 -1.698877 34 1 0 2.978089 3.098965 -1.590689 35 1 0 4.323527 -5.640610 2.733128 36 1 0 -0.186757 -4.350304 2.570387 37 1 0 -1.993588 -2.834320 1.760640 38 6 0 2.850778 3.812356 0.275749 39 7 0 2.434064 3.543957 1.436274 40 7 0 3.840184 4.730071 -0.071991 41 1 0 2.828973 4.151196 2.128136 42 1 0 3.636826 5.271682 -0.887099 43 1 0 4.188632 5.275524 0.686997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513806 0.000000 3 O 1.392290 2.352635 0.000000 4 N 3.707028 4.520541 4.621253 0.000000 5 C 3.665313 4.269900 4.066669 2.398680 0.000000 6 C 2.433899 3.088804 2.775492 2.738151 1.330340 7 N 1.466996 2.461347 2.339043 2.358024 2.341375 8 C 2.474887 3.387284 3.534748 1.368476 2.777933 9 H 1.073754 2.140105 2.045953 3.837634 4.378215 10 H 2.138215 1.082912 2.597008 5.508505 5.289751 11 H 2.136330 1.082874 3.289513 4.302710 4.449552 12 H 2.156974 1.084603 2.630847 4.761238 3.971222 13 H 1.926481 3.184668 0.946997 4.599711 4.216695 14 C 4.129942 4.842915 4.817122 1.288490 1.433728 15 O 2.734633 3.586261 3.905546 2.257348 3.976881 16 N 5.472969 6.134881 6.116873 2.273107 2.369294 17 O 4.790311 5.245762 4.956669 3.628020 1.363337 18 H 5.979367 6.679249 6.727534 2.409062 3.250464 19 C 6.328191 6.903622 6.780137 3.580382 2.763605 20 C 6.001012 6.487269 6.240258 4.073960 2.357060 21 C 7.115266 7.524526 7.195148 5.445594 3.584100 22 C 7.707625 8.273648 8.158268 4.746182 4.154163 23 C 8.355553 8.792271 8.495242 6.260715 4.730741 24 C 8.605137 9.112165 8.908846 5.967438 4.948486 25 O 8.464210 9.073095 9.033327 5.128158 5.115010 26 H 9.638128 10.150002 9.961401 6.849077 5.993341 27 C 8.392949 8.936162 9.153704 4.839438 5.384107 28 C 9.871400 10.402972 10.656492 6.262519 6.906741 29 H 7.886922 8.548976 8.674857 4.217239 5.165498 30 H 8.077799 8.450777 8.920555 4.666226 5.137085 31 N 10.257664 10.740423 11.175688 6.613799 7.649480 32 H 10.436883 10.868098 11.201539 6.939279 7.312411 33 H 10.305187 10.962601 11.006139 6.672611 7.308380 34 H 10.186901 10.763258 11.114322 6.508206 7.793657 35 H 2.566923 3.010588 2.456607 3.808610 2.114006 36 H 7.131486 7.459111 7.050485 6.015150 3.876413 37 H 9.246932 9.641740 9.300025 7.316394 5.678567 38 C 10.316107 10.618267 11.338611 6.823573 7.883967 39 N 10.081138 10.240793 11.094758 6.766582 7.527201 40 N 10.904781 11.195264 12.008689 7.467939 8.822740 41 H 10.434666 10.469448 11.511538 7.283494 8.077753 42 H 11.665504 12.032257 12.741627 8.152507 9.546960 43 H 11.194687 11.361223 12.353310 7.913023 9.249127 6 7 8 9 10 6 C 0.000000 7 N 1.364985 0.000000 8 C 2.412949 1.397233 0.000000 9 H 3.276677 2.040941 2.482133 0.000000 10 H 4.051270 3.393316 4.291978 2.491102 0.000000 11 H 3.472528 2.710579 3.230676 2.449181 1.764221 12 H 2.846945 2.729354 3.841979 3.044259 1.756904 13 H 3.054961 2.571417 3.574269 2.246190 3.429839 14 C 2.349606 2.664744 2.309201 4.548665 5.888819 15 O 3.495873 2.253840 1.200501 2.258759 4.300784 16 N 3.556959 4.007677 3.537628 5.871277 7.195106 17 O 2.357873 3.604475 4.140421 5.608718 6.225107 18 H 4.323766 4.534050 3.775238 6.225534 7.726749 19 C 4.092412 4.897950 4.725880 6.883923 7.962057 20 C 3.588011 4.696407 4.929837 6.730779 7.501405 21 C 4.682248 5.902992 6.261918 7.918296 8.494344 22 C 5.483256 6.266684 5.987563 8.228142 9.338076 23 C 5.927495 7.068996 7.248695 9.099000 9.789658 24 C 6.250809 7.215838 7.127719 9.228196 10.155779 25 O 6.415504 6.998843 6.468641 8.853006 10.145288 26 H 7.304439 8.231942 8.064638 10.230066 11.200662 27 C 6.597347 6.950154 6.195725 8.663438 10.005712 28 C 8.120085 8.438168 7.612894 10.092978 11.468261 29 H 6.285169 6.463202 5.569991 8.046775 9.594121 30 H 6.312449 6.671928 5.961292 8.393030 9.523631 31 N 8.761273 8.884932 7.899111 10.360572 11.777657 32 H 8.565622 9.002251 8.280161 10.740646 11.944456 33 H 8.532177 8.859105 8.033932 10.501574 12.021037 34 H 8.841984 8.842325 7.760214 10.194382 11.775174 35 H 1.072717 2.078823 3.356465 3.572662 3.822574 36 H 4.752188 6.070019 6.648349 8.020442 8.358809 37 H 6.813339 8.011441 8.268594 10.032399 10.610765 38 C 8.929034 9.007263 8.023763 10.424158 11.638516 39 N 8.585965 8.783842 7.939130 10.297916 11.270640 40 N 9.766106 9.673892 8.572221 10.892296 12.169023 41 H 9.061745 9.207720 8.365831 10.637488 11.469251 42 H 10.516051 10.416990 9.282542 11.619926 13.005926 43 H 10.140036 10.022571 8.941774 11.184309 12.310406 11 12 13 14 15 11 H 0.000000 12 H 1.763678 0.000000 13 H 4.019432 3.533114 0.000000 14 C 4.764519 4.797303 4.845566 0.000000 15 O 3.271029 4.310789 3.903728 3.412029 0.000000 16 N 5.995128 6.017369 6.102391 1.343428 4.529012 17 O 5.501867 4.717030 5.125053 2.439972 5.339589 18 H 6.431211 6.681934 6.660284 1.979617 4.577268 19 C 6.870203 6.586154 6.794422 2.416864 5.805786 20 C 6.626053 5.994526 6.328475 2.786107 6.107322 21 C 7.736921 6.904275 7.295743 4.158100 7.449808 22 C 8.192949 7.944462 8.137709 3.704169 7.002629 23 C 8.926872 8.206603 8.547072 5.005129 8.402602 24 C 9.119211 8.652108 8.909160 4.819422 8.205365 25 O 8.880666 8.857585 8.963725 4.338427 7.342008 26 H 10.120566 9.701535 9.939634 5.762946 9.103534 27 C 8.586833 8.834453 9.120345 4.338540 6.907354 28 C 10.001494 10.318573 10.602111 5.847460 8.233678 29 H 8.196679 8.568242 8.571190 3.944227 6.180801 30 H 8.029325 8.306657 8.996827 4.155160 6.678767 31 N 10.216809 10.762871 11.136523 6.452712 8.336258 32 H 10.468883 10.690381 11.205627 6.392040 8.969173 33 H 10.628664 10.899415 10.865063 6.254458 8.654761 34 H 10.238382 10.878654 11.012038 6.504837 8.092689 35 H 3.654559 2.516753 2.884257 3.357739 4.330307 36 H 7.785963 6.734804 7.202023 4.746833 7.848621 37 H 9.820383 8.990294 9.361087 6.051667 9.434376 38 C 9.989481 10.631931 11.403096 6.721518 8.403132 39 N 9.612128 10.147598 11.250075 6.516486 8.420368 40 N 10.484330 11.317459 12.061557 7.577338 8.769898 41 H 9.767366 10.382127 11.727821 7.102728 8.778673 42 H 11.343344 12.176844 12.740457 8.270228 9.458507 43 H 10.586530 11.477239 12.471087 8.049732 9.096830 16 17 18 19 20 16 N 0.000000 17 O 2.756495 0.000000 18 H 0.990728 3.746175 0.000000 19 C 1.406770 2.406147 2.103941 0.000000 20 C 2.397581 1.363734 3.309720 1.397336 0.000000 21 C 3.678615 2.327689 4.511165 2.426347 1.373530 22 C 2.474016 3.655099 2.728689 1.392196 2.393995 23 C 4.192295 3.598881 4.821443 2.788417 2.375838 24 C 3.723771 4.099721 4.102515 2.404545 2.736964 25 O 2.996489 4.852888 2.773737 2.454944 3.681728 26 H 4.579286 5.172796 4.795160 3.359308 3.809764 27 C 3.073763 5.421479 2.492785 3.103876 4.455787 28 C 4.590644 6.892763 3.950181 4.532904 5.843223 29 H 2.803601 5.440582 1.967662 3.256233 4.651463 30 H 3.007228 5.191543 2.563387 3.084030 4.326045 31 N 5.338440 7.833249 4.550208 5.577214 6.923113 32 H 5.110086 7.132418 4.621142 4.810744 5.998744 33 H 4.977459 7.263405 4.327321 4.863681 6.166522 34 H 5.470813 8.108143 4.581322 5.890407 7.276115 35 H 4.471707 2.650306 5.304470 4.784066 4.002953 36 H 4.509904 2.516337 5.409560 3.384971 2.112592 37 H 5.266698 4.460572 5.885565 3.863015 3.351889 38 C 5.726594 8.112198 4.999263 6.029615 7.299576 39 N 5.538198 7.637987 4.985688 5.685027 6.825782 40 N 6.711391 9.199819 5.902856 7.198999 8.488058 41 H 6.236957 8.228390 5.719545 6.436239 7.503010 42 H 7.352249 9.906997 6.500208 7.807057 9.136075 43 H 7.262281 9.640015 6.509069 7.759739 8.986660 21 22 23 24 25 21 C 0.000000 22 C 2.789569 0.000000 23 C 1.385552 2.410940 0.000000 24 C 2.390602 1.392964 1.374326 0.000000 25 O 4.134087 1.352125 3.583011 2.298193 0.000000 26 H 3.374358 2.111274 2.141823 1.073218 2.442854 27 C 5.159348 2.460772 4.793269 3.577344 1.409393 28 C 6.369321 3.625008 5.753613 4.421557 2.340106 29 H 5.550004 2.958753 5.369630 4.233225 2.059345 30 H 5.073063 2.683586 4.837728 3.770556 2.065125 31 N 7.590555 4.879450 7.088373 5.791321 3.652950 32 H 6.334339 3.750559 5.571912 4.262638 2.608856 33 H 6.624390 3.859863 5.918604 4.551701 2.510142 34 H 8.044541 5.308021 7.619925 6.325401 4.070944 35 H 4.865807 6.147859 6.204653 6.736449 7.195678 36 H 1.073317 3.862393 2.158254 3.376571 5.207386 37 H 2.135121 3.382364 1.074617 2.126812 4.424947 38 C 7.999298 5.474405 7.587739 6.383792 4.427550 39 N 7.439241 5.153202 7.043626 5.947027 4.318434 40 N 9.277820 6.749848 8.930557 7.728224 5.685999 41 H 8.124217 6.001269 7.788323 6.768545 5.260222 42 H 9.888125 7.255464 9.454285 8.190570 6.086350 43 H 9.774951 7.373788 9.470220 8.326059 6.399720 26 27 28 29 30 26 H 0.000000 27 C 3.723781 0.000000 28 C 4.197594 1.524005 0.000000 29 H 4.501174 1.086541 2.140920 0.000000 30 H 4.035771 1.079916 2.147164 1.775243 0.000000 31 N 5.620369 2.486670 1.443867 2.699467 2.795097 32 H 3.874539 2.137628 1.079153 3.028495 2.440800 33 H 4.211091 2.133446 1.082697 2.488572 3.027196 34 H 6.212061 2.893988 2.084128 2.725680 3.345706 35 H 7.807849 7.492029 9.015060 7.250455 7.189072 36 H 4.284224 6.214146 7.434331 6.581140 6.075980 37 H 2.475501 5.677361 6.483748 6.322420 5.734576 38 C 6.284690 3.158402 2.455578 3.456734 2.974016 39 N 5.888919 3.188673 2.787219 3.751712 2.643307 40 N 7.645491 4.356499 3.650362 4.409276 4.206859 41 H 6.736596 4.133845 3.782615 4.641989 3.475165 42 H 8.011906 4.824582 3.882096 4.841961 4.862285 43 H 8.268617 5.069949 4.455895 5.180638 4.743383 31 32 33 34 35 31 N 0.000000 32 H 2.064101 0.000000 33 H 2.055206 1.749518 0.000000 34 H 0.995591 2.926042 2.339327 0.000000 35 H 9.721145 9.396140 9.419646 9.843057 0.000000 36 H 8.643611 7.372482 7.695660 9.100683 4.694043 37 H 7.855655 6.179706 6.595240 8.435215 6.980469 38 C 1.371576 2.680928 3.317025 2.002180 9.877564 39 N 2.297698 2.641703 3.819557 3.107489 9.466160 40 N 2.284364 3.983554 4.331586 2.389594 10.754224 41 H 3.151525 3.585197 4.800220 3.867697 9.923667 42 H 2.458719 4.235522 4.351984 2.376903 11.517626 43 H 3.177752 4.649494 5.222766 3.375008 11.107062 36 37 38 39 40 36 H 0.000000 37 H 2.493700 0.000000 38 C 9.006720 8.357696 0.000000 39 N 8.394896 7.771212 1.261946 0.000000 40 N 10.278698 9.726841 1.393574 2.378844 0.000000 41 H 9.031374 8.496445 1.883248 1.001680 2.489618 42 H 10.915888 10.218578 2.024776 3.135240 0.999548 43 H 10.740007 10.253883 2.024805 2.576479 0.997496 41 42 43 41 H 0.000000 42 H 3.316588 0.000000 43 H 2.278084 1.668017 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.133990 -1.396458 0.063225 2 6 0 -5.426238 -1.619539 1.531706 3 8 0 -6.020502 -0.433384 -0.411174 4 7 0 -1.509124 -1.388590 -0.712881 5 6 0 -2.169961 0.758756 0.127277 6 6 0 -3.426931 0.331835 0.214276 7 7 0 -3.753743 -0.944344 -0.143138 8 6 0 -2.788768 -1.855222 -0.580614 9 1 0 -5.225505 -2.317251 -0.481489 10 1 0 -6.451259 -1.946305 1.655217 11 1 0 -4.762337 -2.380460 1.922667 12 1 0 -5.288822 -0.706677 2.101059 13 1 0 -5.950544 -0.378585 -1.353992 14 6 0 -1.210060 -0.183236 -0.369532 15 8 0 -3.096730 -2.989326 -0.825909 16 7 0 0.058405 0.242457 -0.490279 17 8 0 -1.809364 2.028339 0.469057 18 1 0 0.691665 -0.420691 -0.865458 19 6 0 0.456989 1.557189 -0.187604 20 6 0 -0.523187 2.438556 0.276073 21 6 0 -0.250879 3.755006 0.557841 22 6 0 1.754162 2.037936 -0.343924 23 6 0 1.039793 4.225075 0.376305 24 6 0 2.025640 3.375495 -0.065386 25 8 0 2.827367 1.347600 -0.791037 26 1 0 3.036111 3.709588 -0.203690 27 6 0 3.122480 -0.000856 -0.506500 28 6 0 4.628318 -0.143384 -0.692859 29 1 0 2.614832 -0.658024 -1.207211 30 1 0 2.851023 -0.258911 0.506385 31 7 0 5.102487 -1.503059 -0.587038 32 1 0 5.135952 0.462666 0.041704 33 1 0 4.892827 0.227991 -1.674871 34 1 0 4.927481 -2.091258 -1.371001 35 1 0 -4.233873 0.960109 0.538064 36 1 0 -1.045820 4.385547 0.907836 37 1 0 1.270340 5.252893 0.589006 38 6 0 5.139144 -2.155383 0.618927 39 7 0 4.813217 -1.575347 1.691232 40 7 0 5.563180 -3.474593 0.470854 41 1 0 4.985390 -2.146557 2.495868 42 1 0 6.319380 -3.598607 -0.170924 43 1 0 5.686963 -3.971596 1.326811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3089116 0.1101941 0.0859686 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2164.0856922271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.06D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 0.002619 -0.003131 0.001067 Ang= 0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.63375258 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0014 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 -0.001306139 -0.000860238 0.000992415 2 6 0.001801092 -0.000263556 0.001322891 3 8 -0.000474176 0.000291329 0.001969837 4 7 -0.001244382 0.001031904 0.000847178 5 6 0.001160680 -0.001485111 0.000627577 6 6 -0.004546281 -0.001113910 0.000359647 7 7 0.003274196 0.000795690 -0.001060458 8 6 -0.000713546 0.001402750 -0.001080037 9 1 0.001086655 0.000648252 -0.001309322 10 1 0.000368988 -0.000047653 0.000158835 11 1 0.000219553 0.000215596 0.000420447 12 1 -0.000027886 -0.000321008 -0.000213088 13 1 0.000534395 -0.000897287 -0.001888376 14 6 0.001498059 -0.001015073 -0.000698818 15 8 -0.000147645 -0.001541071 0.000763883 16 7 -0.000792621 0.002733960 -0.001073771 17 8 0.000255481 0.000156216 0.000269098 18 1 -0.000698037 0.001665328 -0.001420859 19 6 -0.000108101 -0.000709344 -0.000657614 20 6 0.000917597 -0.000514917 0.000002562 21 6 -0.000668923 0.000149560 -0.000026524 22 6 -0.003998890 0.001645224 0.005409967 23 6 -0.000870552 -0.001129256 0.000467849 24 6 0.000299374 0.000691208 0.000748735 25 8 0.004139510 -0.003567176 -0.008727611 26 1 -0.000052677 -0.000176727 0.000157047 27 6 -0.000743124 0.001541866 0.003541528 28 6 -0.000385832 -0.000384137 0.000427892 29 1 0.000207274 0.000114363 0.000189490 30 1 0.000966130 -0.001608832 0.000453094 31 7 -0.000483953 -0.001040999 -0.002145924 32 1 -0.000030852 -0.000015632 0.000487559 33 1 -0.000284330 0.000238739 -0.000334126 34 1 0.000262718 -0.000485188 -0.000450814 35 1 -0.000704703 0.001585135 -0.000511584 36 1 0.000097477 0.000075158 -0.000067750 37 1 0.000133070 0.000128593 -0.000060853 38 6 0.002173922 0.005501811 -0.000339432 39 7 0.000982106 -0.000942551 0.000149111 40 7 -0.001830192 -0.004104954 0.001577998 41 1 -0.000093026 0.000253528 0.000251375 42 1 0.001002672 0.000275493 0.002230905 43 1 -0.001175082 0.001082919 -0.001759963 ------------------------------------------------------------------- Cartesian Forces: Max 0.008727611 RMS 0.001646277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011001777 RMS 0.001498454 Search for a local minimum. Step number 17 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.80D-03 DEPred=-1.30D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 5.0454D+00 1.6345D+00 Trust test= 1.39D+00 RLast= 5.45D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00256 0.00267 0.00616 0.00885 Eigenvalues --- 0.00900 0.00992 0.01088 0.01168 0.01217 Eigenvalues --- 0.01257 0.01462 0.01531 0.01606 0.01654 Eigenvalues --- 0.01750 0.01871 0.01886 0.01980 0.02064 Eigenvalues --- 0.02121 0.02135 0.02201 0.02328 0.02350 Eigenvalues --- 0.02462 0.02573 0.02704 0.03078 0.03697 Eigenvalues --- 0.04084 0.04403 0.05397 0.05472 0.05554 Eigenvalues --- 0.05607 0.05689 0.05943 0.06082 0.08440 Eigenvalues --- 0.08550 0.09591 0.10979 0.12962 0.13547 Eigenvalues --- 0.14277 0.14555 0.15730 0.15812 0.15983 Eigenvalues --- 0.15998 0.16006 0.16013 0.16029 0.16042 Eigenvalues --- 0.16103 0.16184 0.16601 0.18579 0.21491 Eigenvalues --- 0.21849 0.22059 0.22123 0.22468 0.23205 Eigenvalues --- 0.23550 0.23678 0.23956 0.24877 0.24927 Eigenvalues --- 0.24964 0.24997 0.25188 0.25556 0.25753 Eigenvalues --- 0.26111 0.27798 0.28669 0.31506 0.33284 Eigenvalues --- 0.33547 0.33563 0.33610 0.33752 0.33796 Eigenvalues --- 0.33995 0.34376 0.34825 0.35341 0.35874 Eigenvalues --- 0.36817 0.36870 0.37150 0.38574 0.38755 Eigenvalues --- 0.38929 0.38940 0.39071 0.39478 0.39913 Eigenvalues --- 0.40634 0.42246 0.42370 0.43368 0.43902 Eigenvalues --- 0.44079 0.45393 0.46649 0.46968 0.48692 Eigenvalues --- 0.49096 0.49770 0.52110 0.53813 0.56438 Eigenvalues --- 0.56858 0.57440 0.58671 0.59063 0.68472 Eigenvalues --- 0.75818 0.81047 0.96168 RFO step: Lambda=-2.91877910D-03 EMin= 1.04461622D-03 Quartic linear search produced a step of 0.92067. Iteration 1 RMS(Cart)= 0.15208030 RMS(Int)= 0.02623973 Iteration 2 RMS(Cart)= 0.19012799 RMS(Int)= 0.00811302 Iteration 3 RMS(Cart)= 0.07574863 RMS(Int)= 0.00119327 Iteration 4 RMS(Cart)= 0.00179219 RMS(Int)= 0.00091593 Iteration 5 RMS(Cart)= 0.00000187 RMS(Int)= 0.00091593 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86068 0.00200 -0.00071 0.00407 0.00336 2.86403 R2 2.63105 0.00054 -0.00252 0.00177 -0.00075 2.63030 R3 2.77222 0.00281 -0.00078 0.00655 0.00577 2.77799 R4 2.02910 0.00172 0.00049 0.00359 0.00408 2.03318 R5 2.04641 0.00034 -0.00011 0.00109 0.00097 2.04738 R6 2.04634 0.00033 -0.00015 0.00077 0.00063 2.04696 R7 2.04960 -0.00005 0.00071 0.00107 0.00178 2.05138 R8 1.78957 0.00201 -0.00060 0.00284 0.00224 1.79180 R9 2.58604 0.00067 -0.00051 0.00004 -0.00066 2.58538 R10 2.43489 -0.00101 0.00196 -0.00008 0.00173 2.43662 R11 2.51398 -0.00108 0.00106 -0.00170 -0.00046 2.51352 R12 2.70935 0.00171 -0.00067 0.00213 0.00147 2.71082 R13 2.57633 0.00069 0.00053 0.00068 0.00123 2.57756 R14 2.57945 0.00404 0.00222 0.01271 0.01508 2.59453 R15 2.02714 -0.00145 0.00044 -0.00307 -0.00264 2.02450 R16 2.64039 0.00023 -0.00086 0.00239 0.00150 2.64189 R17 2.26862 -0.00053 0.00045 0.00085 0.00130 2.26992 R18 2.53871 0.00177 0.00058 0.00410 0.00463 2.54334 R19 1.87220 0.00184 -0.00014 0.00089 0.00075 1.87295 R20 2.65841 -0.00065 -0.00194 -0.00075 -0.00272 2.65569 R21 2.57708 0.00014 0.00078 -0.00039 0.00044 2.57752 R22 2.64058 -0.00107 -0.00131 -0.00207 -0.00337 2.63721 R23 2.63087 -0.00327 -0.00024 -0.00122 -0.00147 2.62940 R24 2.59560 0.00121 0.00114 0.00243 0.00356 2.59916 R25 2.61831 0.00119 -0.00045 0.00043 -0.00002 2.61830 R26 2.02828 -0.00012 0.00004 -0.00027 -0.00024 2.02804 R27 2.63232 0.00012 -0.00101 -0.00195 -0.00296 2.62937 R28 2.55515 0.00039 0.00269 0.00912 0.01181 2.56696 R29 2.59710 0.00164 0.00197 0.00395 0.00593 2.60303 R30 2.03073 -0.00017 0.00001 -0.00051 -0.00051 2.03022 R31 2.02809 -0.00013 0.00001 -0.00020 -0.00019 2.02790 R32 2.66337 0.00101 0.00159 0.00435 0.00594 2.66931 R33 2.87995 0.00024 0.00072 0.00059 0.00131 2.88126 R34 2.05326 0.00002 -0.00001 -0.00035 -0.00037 2.05290 R35 2.04074 0.00050 0.00001 0.00016 0.00016 2.04091 R36 2.72851 0.00101 0.00085 0.00410 0.00496 2.73347 R37 2.03930 0.00030 -0.00071 0.00029 -0.00043 2.03888 R38 2.04600 0.00037 0.00060 0.00146 0.00206 2.04807 R39 1.88139 0.00055 0.00185 0.00284 0.00468 1.88608 R40 2.59190 0.00304 0.00643 0.01289 0.01931 2.61122 R41 2.38473 0.00022 -0.00039 -0.00057 -0.00096 2.38377 R42 2.63347 -0.00374 -0.00928 -0.01807 -0.02735 2.60612 R43 1.89290 0.00029 0.00076 0.00090 0.00166 1.89456 R44 1.88887 -0.00187 -0.00199 -0.00490 -0.00689 1.88198 R45 1.88499 -0.00116 -0.00184 -0.00352 -0.00536 1.87963 A1 1.88551 -0.00109 -0.00401 -0.00423 -0.00827 1.87724 A2 1.94283 0.00276 -0.00478 0.00854 0.00378 1.94661 A3 1.92760 -0.00062 -0.00033 -0.00716 -0.00750 1.92010 A4 1.91555 -0.00019 0.00198 0.00579 0.00775 1.92330 A5 1.94557 0.00049 0.00314 -0.00249 0.00056 1.94613 A6 1.84742 -0.00127 0.00417 -0.00012 0.00405 1.85147 A7 1.91542 0.00008 0.00258 0.00239 0.00493 1.92035 A8 1.91285 0.00064 -0.00708 -0.00385 -0.01091 1.90194 A9 1.93985 -0.00048 0.00517 0.00182 0.00697 1.94682 A10 1.90403 -0.00034 -0.00030 -0.00031 -0.00060 1.90343 A11 1.89022 0.00007 0.00078 0.00010 0.00081 1.89103 A12 1.90098 0.00003 -0.00113 -0.00014 -0.00125 1.89973 A13 1.90945 0.00045 -0.01092 -0.00704 -0.01796 1.89149 A14 2.10629 -0.00027 0.00007 -0.00118 -0.00220 2.10409 A15 2.03131 0.00067 -0.00172 0.00243 0.00050 2.03181 A16 2.13218 -0.00081 0.00015 -0.00346 -0.00330 2.12887 A17 2.11955 0.00015 0.00143 0.00090 0.00218 2.12174 A18 2.10497 -0.00031 0.00112 0.00040 0.00144 2.10641 A19 2.14425 -0.00092 0.00095 -0.00561 -0.00467 2.13958 A20 2.03366 0.00122 -0.00224 0.00514 0.00289 2.03655 A21 2.06755 0.00305 -0.00454 0.00562 -0.00067 2.06688 A22 2.08624 -0.00162 0.00158 0.00054 0.00033 2.08658 A23 2.12484 -0.00140 -0.00096 -0.00769 -0.01075 2.11409 A24 2.04179 0.00124 -0.00085 0.00544 0.00384 2.04562 A25 2.14391 0.00123 0.00323 0.00114 0.00456 2.14848 A26 2.09748 -0.00247 -0.00230 -0.00660 -0.00871 2.08876 A27 2.15504 0.00009 0.00042 -0.00053 -0.00057 2.15447 A28 2.08475 0.00002 -0.00103 -0.00143 -0.00217 2.08259 A29 2.04329 -0.00011 0.00052 0.00199 0.00254 2.04583 A30 2.01026 0.00211 0.00303 0.00948 0.01257 2.02283 A31 2.14638 -0.00172 -0.00194 -0.00646 -0.00862 2.13775 A32 2.12461 -0.00039 -0.00125 -0.00367 -0.00486 2.11976 A33 2.08759 -0.00015 -0.00218 -0.00225 -0.00445 2.08314 A34 2.05119 0.00249 0.00265 0.00555 0.00810 2.05929 A35 2.16827 -0.00409 -0.00458 -0.00980 -0.01430 2.15397 A36 2.06353 0.00160 0.00188 0.00416 0.00604 2.06957 A37 2.11624 -0.00067 -0.00014 0.00006 -0.00010 2.11614 A38 2.03337 0.00194 0.00198 0.00531 0.00734 2.04071 A39 2.13358 -0.00128 -0.00184 -0.00538 -0.00725 2.12633 A40 2.07484 0.00014 0.00059 0.00242 0.00297 2.07781 A41 2.07500 -0.00015 0.00016 -0.00082 -0.00064 2.07436 A42 2.13334 0.00001 -0.00076 -0.00160 -0.00234 2.13100 A43 2.08371 0.00111 0.00000 0.00166 0.00159 2.08530 A44 2.21476 -0.00945 -0.00975 -0.02563 -0.03538 2.17938 A45 1.98415 0.00834 0.00957 0.02374 0.03328 2.01743 A46 2.09508 -0.00017 0.00032 0.00062 0.00092 2.09600 A47 2.09255 0.00018 -0.00048 0.00016 -0.00032 2.09223 A48 2.09552 -0.00002 0.00014 -0.00082 -0.00069 2.09483 A49 2.11537 -0.00141 -0.00110 -0.00369 -0.00480 2.11057 A50 2.04502 0.00091 0.00145 0.00498 0.00643 2.05145 A51 2.12277 0.00050 -0.00035 -0.00129 -0.00163 2.12114 A52 2.19928 -0.01100 -0.01470 -0.03688 -0.05158 2.14770 A53 1.84594 0.00129 0.00147 0.00851 0.00994 1.85588 A54 1.92906 -0.00038 -0.00019 0.00045 0.00025 1.92931 A55 1.94480 -0.00106 -0.00112 -0.00600 -0.00722 1.93759 A56 1.90310 0.00002 -0.00153 -0.00047 -0.00200 1.90110 A57 1.91848 0.00084 0.00555 0.00552 0.01106 1.92954 A58 1.92080 -0.00061 -0.00388 -0.00723 -0.01111 1.90969 A59 1.98624 -0.00006 0.00420 0.00122 0.00541 1.99165 A60 1.90608 -0.00013 0.00011 -0.00028 -0.00015 1.90593 A61 1.89676 0.00021 0.00109 0.00241 0.00350 1.90026 A62 1.90126 0.00008 -0.00417 -0.00287 -0.00704 1.89422 A63 1.88520 -0.00012 -0.00067 -0.00144 -0.00214 1.88306 A64 1.88581 0.00003 -0.00076 0.00099 0.00022 1.88603 A65 2.02742 0.00002 -0.01694 -0.00864 -0.03250 1.99492 A66 2.11892 -0.00084 -0.01065 -0.01022 -0.02670 2.09222 A67 1.99991 0.00075 -0.02214 -0.00723 -0.03635 1.96356 A68 2.11954 -0.00084 0.00484 -0.00004 0.00443 2.12397 A69 1.94435 0.00210 -0.00445 0.00449 -0.00033 1.94403 A70 2.21929 -0.00126 0.00053 -0.00449 -0.00432 2.21496 A71 1.95635 0.00020 0.00134 0.00204 0.00338 1.95973 A72 1.99970 0.00104 0.01541 0.01886 0.03144 2.03114 A73 2.00231 0.00039 0.01620 0.01450 0.02787 2.03018 A74 1.97715 -0.00183 0.02243 0.00490 0.02366 2.00081 D1 1.03140 -0.00039 -0.02520 0.00989 -0.01528 1.01612 D2 3.12200 -0.00036 -0.02835 0.00860 -0.01973 3.10227 D3 -1.05902 -0.00022 -0.03109 0.00705 -0.02404 -1.08307 D4 3.13569 0.00035 -0.02829 0.01949 -0.00878 3.12691 D5 -1.05690 0.00038 -0.03144 0.01820 -0.01323 -1.07012 D6 1.04527 0.00053 -0.03418 0.01666 -0.01754 1.02773 D7 -1.10059 0.00009 -0.02629 0.02012 -0.00617 -1.10676 D8 0.99002 0.00012 -0.02944 0.01883 -0.01062 0.97940 D9 3.09218 0.00026 -0.03218 0.01729 -0.01493 3.07724 D10 -2.98377 0.00167 -0.08139 0.03201 -0.04940 -3.03317 D11 1.17815 -0.00091 -0.07425 0.02072 -0.05350 1.12464 D12 -0.86287 0.00048 -0.08248 0.01876 -0.06373 -0.92661 D13 -1.26924 -0.00047 -0.01578 -0.00646 -0.02215 -1.29138 D14 1.77177 -0.00025 -0.08457 -0.02374 -0.10842 1.66335 D15 0.81729 -0.00020 -0.02252 -0.00255 -0.02498 0.79230 D16 -2.42489 0.00002 -0.09132 -0.01984 -0.11126 -2.53615 D17 2.91893 -0.00046 -0.01532 -0.00247 -0.01767 2.90126 D18 -0.32324 -0.00024 -0.08411 -0.01975 -0.10395 -0.42720 D19 0.06942 -0.00034 0.05613 0.01419 0.07056 0.13998 D20 -3.07578 -0.00036 0.03982 0.00693 0.04678 -3.02900 D21 -0.03365 0.00034 -0.01966 0.00236 -0.01713 -0.05078 D22 3.12344 0.00017 -0.00688 0.00065 -0.00609 3.11735 D23 0.01226 -0.00011 0.00823 0.00416 0.01232 0.02457 D24 -3.10191 -0.00013 0.01756 0.00717 0.02464 -3.07727 D25 3.13558 -0.00007 -0.00683 -0.00412 -0.01091 3.12468 D26 0.02142 -0.00009 0.00250 -0.00112 0.00142 0.02284 D27 -0.00918 -0.00008 -0.01421 -0.01189 -0.02613 -0.03531 D28 3.11725 0.00009 -0.02671 -0.01025 -0.03699 3.08027 D29 -3.13265 -0.00010 0.00074 -0.00362 -0.00294 -3.13560 D30 -0.00622 0.00006 -0.01176 -0.00198 -0.01380 -0.02002 D31 -3.06591 0.00003 0.01992 0.01114 0.03097 -3.03495 D32 0.05650 0.00007 0.00410 0.00245 0.00653 0.06303 D33 3.06494 0.00022 -0.04002 -0.00502 -0.04480 3.02014 D34 0.02627 0.00000 0.03033 0.01214 0.04222 0.06848 D35 -0.10240 0.00022 -0.04876 -0.00800 -0.05653 -0.15894 D36 -3.14108 -0.00000 0.02160 0.00916 0.03048 -3.11060 D37 -3.10443 -0.00028 0.00882 -0.00446 0.00433 -3.10011 D38 0.04067 -0.00027 0.02472 0.00258 0.02722 0.06789 D39 -0.06684 0.00021 -0.06236 -0.02152 -0.08372 -0.15056 D40 3.07827 0.00022 -0.04646 -0.01448 -0.06083 3.01744 D41 0.02100 0.00025 0.00898 0.01989 0.02890 0.04990 D42 3.09685 0.00008 0.00608 0.00871 0.01467 3.11152 D43 -3.10608 0.00009 0.02095 0.01832 0.03928 -3.06680 D44 -0.03023 -0.00008 0.01805 0.00713 0.02506 -0.00517 D45 0.01624 0.00002 -0.01646 -0.01230 -0.02870 -0.01246 D46 -3.10387 -0.00006 -0.01300 -0.00790 -0.02090 -3.12477 D47 3.08787 -0.00008 -0.01940 -0.02373 -0.04308 3.04479 D48 -0.03224 -0.00015 -0.01593 -0.01934 -0.03527 -0.06751 D49 -0.07142 -0.00012 -0.00229 -0.00789 -0.01011 -0.08153 D50 3.06754 -0.00007 -0.00432 -0.00691 -0.01110 3.05645 D51 0.03595 0.00010 0.00796 0.01250 0.02056 0.05650 D52 -3.10287 0.00003 0.01012 0.01145 0.02157 -3.08129 D53 -3.12581 0.00009 0.00464 0.00820 0.01287 -3.11293 D54 0.01857 0.00003 0.00679 0.00715 0.01389 0.03246 D55 3.09500 0.00006 -0.01177 -0.01288 -0.02462 3.07038 D56 -0.00796 -0.00012 -0.00531 -0.00551 -0.01107 -0.01902 D57 -0.02497 -0.00003 -0.00829 -0.00847 -0.01679 -0.04176 D58 -3.12792 -0.00021 -0.00182 -0.00111 -0.00324 -3.13116 D59 -3.13910 -0.00005 0.00155 -0.00093 0.00059 -3.13851 D60 -0.00125 -0.00005 0.00074 -0.00192 -0.00121 -0.00247 D61 -0.00016 0.00000 -0.00050 0.00006 -0.00039 -0.00056 D62 3.13768 0.00001 -0.00131 -0.00092 -0.00220 3.13549 D63 -0.01170 -0.00003 -0.00426 -0.00597 -0.01019 -0.02189 D64 3.13851 0.00001 -0.00076 -0.00065 -0.00144 3.13706 D65 3.13377 -0.00004 -0.00342 -0.00495 -0.00832 3.12545 D66 0.00079 0.00001 0.00008 0.00037 0.00042 0.00121 D67 0.01387 -0.00004 0.00377 0.00272 0.00649 0.02036 D68 -3.13526 0.00003 0.00284 0.00305 0.00595 -3.12931 D69 3.12172 -0.00025 -0.00219 -0.00471 -0.00724 3.11448 D70 -0.02741 -0.00018 -0.00313 -0.00438 -0.00778 -0.03519 D71 -0.66033 -0.00173 -0.20250 -0.25632 -0.45882 -1.11915 D72 2.51803 -0.00178 -0.19623 -0.24897 -0.44521 2.07282 D73 0.00489 0.00007 0.00264 0.00461 0.00717 0.01206 D74 -3.12883 -0.00002 0.00361 0.00424 0.00770 -3.12113 D75 3.13785 0.00002 -0.00086 -0.00071 -0.00158 3.13627 D76 0.00413 -0.00006 0.00010 -0.00109 -0.00105 0.00308 D77 -2.72755 0.00099 0.10859 0.11357 0.22219 -2.50536 D78 1.49821 0.00042 0.10966 0.10902 0.21870 1.71691 D79 -0.64337 0.00221 0.11555 0.12213 0.23763 -0.40574 D80 -3.02836 -0.00007 0.01598 0.00231 0.01831 -3.01005 D81 1.12629 -0.00003 0.01839 0.00538 0.02380 1.15010 D82 -0.92714 -0.00011 0.01862 0.00298 0.02163 -0.90552 D83 -0.95365 0.00020 0.01578 0.00728 0.02306 -0.93059 D84 -3.08218 0.00024 0.01819 0.01035 0.02855 -3.05362 D85 1.14757 0.00016 0.01841 0.00795 0.02637 1.17395 D86 1.15338 -0.00001 0.01348 0.00150 0.01494 1.16832 D87 -0.97516 0.00002 0.01590 0.00458 0.02043 -0.95472 D88 -3.02859 -0.00006 0.01612 0.00217 0.01826 -3.01033 D89 1.32466 -0.00003 -0.09857 -0.05732 -0.15512 1.16954 D90 -1.24905 -0.00016 0.01577 -0.00578 0.00922 -1.23983 D91 -2.82734 -0.00017 -0.09862 -0.05897 -0.15683 -2.98416 D92 0.88214 -0.00031 0.01573 -0.00742 0.00752 0.88965 D93 -0.78305 -0.00017 -0.10216 -0.06014 -0.16152 -0.94457 D94 2.92642 -0.00030 0.01219 -0.00860 0.00283 2.92925 D95 -0.05263 0.00028 -0.03919 0.00486 -0.03329 -0.08592 D96 3.08610 -0.00015 -0.00041 -0.01000 -0.00928 3.07682 D97 -2.63459 0.00036 0.07232 0.05606 0.12724 -2.50734 D98 0.50414 -0.00008 0.11110 0.04120 0.15126 0.65540 D99 -3.03350 -0.00007 0.03794 -0.00007 0.03793 -2.99558 D100 0.11144 0.00042 -0.00726 0.01727 0.00994 0.12138 D101 0.71907 0.00051 -0.04694 -0.04555 -0.09345 0.62562 D102 3.05004 -0.00078 0.01780 -0.00236 0.01656 3.06660 D103 -2.42559 0.00005 -0.00529 -0.06145 -0.06787 -2.49346 D104 -0.09462 -0.00124 0.05944 -0.01826 0.04214 -0.05248 Item Value Threshold Converged? Maximum Force 0.011002 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 1.558716 0.001800 NO RMS Displacement 0.323944 0.001200 NO Predicted change in Energy=-3.114406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.808668 -5.755380 2.335246 2 6 0 7.228101 -5.336955 3.730231 3 8 0 6.254752 -7.028963 2.427615 4 7 0 5.332558 -2.910580 0.462267 5 6 0 3.659393 -3.930290 1.847825 6 6 0 4.543668 -4.846069 2.233272 7 7 0 5.832648 -4.817827 1.761292 8 6 0 6.275365 -3.784827 0.929789 9 1 0 7.658519 -5.741797 1.675583 10 1 0 7.934939 -6.051291 4.135098 11 1 0 7.699524 -4.363059 3.678992 12 1 0 6.377298 -5.279799 4.402002 13 1 0 6.076669 -7.341787 1.550417 14 6 0 4.122079 -2.953768 0.904356 15 8 0 7.437938 -3.714751 0.635904 16 7 0 3.221533 -2.063757 0.447967 17 8 0 2.367413 -3.944759 2.284908 18 1 0 3.545010 -1.440437 -0.251435 19 6 0 1.877197 -2.072699 0.857400 20 6 0 1.474167 -3.057315 1.760542 21 6 0 0.164021 -3.182797 2.159971 22 6 0 0.925949 -1.174525 0.383636 23 6 0 -0.781189 -2.306512 1.651606 24 6 0 -0.401040 -1.310457 0.779383 25 8 0 1.174173 -0.176879 -0.504211 26 1 0 -1.110511 -0.607845 0.386228 27 6 0 2.034427 0.907792 -0.223650 28 6 0 1.413837 2.130741 -0.889959 29 1 0 3.017997 0.734703 -0.651175 30 1 0 2.127926 1.062613 0.841099 31 7 0 2.249377 3.310965 -0.854226 32 1 0 0.476052 2.359796 -0.408111 33 1 0 1.209947 1.898466 -1.928746 34 1 0 3.082227 3.241256 -1.399794 35 1 0 4.288866 -5.654355 2.888617 36 1 0 -0.093976 -3.960967 2.852524 37 1 0 -1.809058 -2.395161 1.951357 38 6 0 2.453980 3.973498 0.340993 39 7 0 1.857008 3.632268 1.398544 40 7 0 3.339606 5.019918 0.190692 41 1 0 2.004136 4.284563 2.145530 42 1 0 3.292998 5.518843 -0.669961 43 1 0 3.489806 5.589189 0.992386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515581 0.000000 3 O 1.391895 2.346723 0.000000 4 N 3.712120 4.489985 4.655547 0.000000 5 C 3.672392 4.272919 4.083359 2.399803 0.000000 6 C 2.442841 3.112561 2.780397 2.739511 1.330098 7 N 1.470049 2.468502 2.347612 2.361174 2.349095 8 C 2.478467 3.340551 3.573280 1.368126 2.776195 9 H 1.075912 2.137928 2.047661 3.859796 4.393659 10 H 2.143716 1.083427 2.587348 5.488728 5.292500 11 H 2.130219 1.083207 3.280298 4.249652 4.456806 12 H 2.164195 1.085545 2.640605 4.714466 3.966359 13 H 1.915324 3.177536 0.948182 4.623134 4.191657 14 C 4.136935 4.828304 4.845186 1.289406 1.434505 15 O 2.729085 3.500062 3.948944 2.260412 3.973991 16 N 5.482466 6.126962 6.145949 2.274585 2.373872 17 O 4.796418 5.258655 4.964281 3.630926 1.363988 18 H 5.996759 6.678449 6.763996 2.421987 3.258734 19 C 6.329737 6.894976 6.796552 3.577386 2.758226 20 C 6.005559 6.494936 6.250838 4.073602 2.354765 21 C 7.127429 7.550321 7.208442 5.447024 3.588009 22 C 7.707100 8.260910 8.176090 4.736905 4.148470 23 C 8.364686 8.812093 8.509301 6.257581 4.732222 24 C 8.611501 9.117236 8.928469 5.961133 4.948961 25 O 8.421978 9.011488 9.019919 5.069454 5.079024 26 H 9.644126 10.152797 9.982240 6.842624 5.993904 27 C 8.587152 9.033509 9.371896 5.091966 5.508045 28 C 10.084495 10.531776 10.878462 6.526853 7.019549 29 H 8.087587 8.589920 8.957122 4.459264 5.330905 30 H 8.403978 8.678326 9.220701 5.118539 5.318643 31 N 10.637597 10.981414 11.564066 7.067304 7.856525 32 H 10.652892 11.043369 11.383475 7.219423 7.401897 33 H 10.397531 10.981508 11.141227 6.770509 7.364555 34 H 10.429590 10.820866 11.410144 6.810019 7.893746 35 H 2.581827 3.073786 2.442699 3.808513 2.109949 36 H 7.150803 7.501768 7.063957 6.021952 3.885633 37 H 9.257626 9.668960 9.312570 7.313393 5.680783 38 C 10.843957 10.998350 11.825989 7.462670 8.135934 39 N 10.654777 10.711319 11.578471 7.467591 7.787343 40 N 11.521308 11.615229 12.596724 8.181590 9.107940 41 H 11.131935 11.062310 12.088970 8.104434 8.385243 42 H 12.186029 12.356984 13.259502 8.746252 9.785683 43 H 11.896106 11.868077 12.997022 8.713371 9.559341 6 7 8 9 10 6 C 0.000000 7 N 1.372965 0.000000 8 C 2.413312 1.398028 0.000000 9 H 3.288715 2.048139 2.509792 0.000000 10 H 4.070654 3.402354 4.262048 2.494275 0.000000 11 H 3.504687 2.714703 3.149714 2.432333 1.764534 12 H 2.872928 2.735583 3.781745 3.047676 1.758602 13 H 3.007490 2.544482 3.616161 2.253416 3.434985 14 C 2.350437 2.671161 2.308235 4.568841 5.879647 15 O 3.494032 2.249495 1.201189 2.288778 4.236837 16 N 3.560423 4.015924 3.538378 5.892526 7.191075 17 O 2.356079 3.611686 4.139325 5.621070 6.233621 18 H 4.332368 4.548749 3.787650 6.255882 7.731308 19 C 4.085911 4.898810 4.720223 6.896042 7.954165 20 C 3.583985 4.700613 4.926553 6.742394 7.506263 21 C 4.685419 5.913172 6.262932 7.934143 8.515665 22 C 5.476246 6.264765 5.977308 8.237512 9.326428 23 C 5.928050 7.075421 7.245784 9.112104 9.806222 24 C 6.250159 7.219741 7.121764 9.241020 10.159965 25 O 6.375628 6.955019 6.410601 8.818535 10.086618 26 H 7.303687 8.235424 8.058525 10.242841 11.202914 27 C 6.740895 7.151866 6.429358 8.913728 10.111556 28 C 8.259920 8.650874 7.870189 10.370869 11.606964 29 H 6.464728 6.676290 5.791031 8.300199 9.650619 30 H 6.533488 7.010798 6.380187 8.808168 9.755996 31 N 9.018515 9.260562 8.351141 10.844872 12.036229 32 H 8.686017 9.215080 8.554437 11.025671 12.125268 33 H 8.597955 8.949544 8.132005 10.627742 12.049662 34 H 8.985533 9.083287 8.061572 10.540192 11.854758 35 H 1.071321 2.086602 3.358321 3.582411 3.873645 36 H 4.761787 6.086861 6.655557 8.041003 8.395113 37 H 6.814950 8.018797 8.266357 10.045449 10.633978 38 C 9.259172 9.524707 8.668406 11.102041 12.038793 39 N 8.932922 9.345662 8.646092 11.027573 11.755904 40 N 10.146901 10.269531 9.310665 11.690699 12.619315 41 H 9.477624 9.882239 9.210672 11.520451 12.081502 42 H 10.836250 10.918221 9.900100 12.302901 13.360546 43 H 10.561488 10.695144 9.779337 12.092815 12.850549 11 12 13 14 15 11 H 0.000000 12 H 1.763927 0.000000 13 H 4.004661 3.531814 0.000000 14 C 4.741605 4.767595 4.846909 0.000000 15 O 3.122357 4.214003 3.980550 3.412636 0.000000 16 N 5.981531 5.994679 6.101213 1.345880 4.532015 17 O 5.527192 4.726902 5.083095 2.442711 5.336884 18 H 6.422613 6.664611 6.669476 1.989732 4.595080 19 C 6.863426 6.565105 6.773414 2.412049 5.802347 20 C 6.643831 5.996453 6.291572 2.784818 6.104391 21 C 7.777162 6.930291 7.254528 4.158755 7.450880 22 C 8.179697 7.919454 8.119509 3.694875 6.994454 23 C 8.958916 8.224904 8.508493 5.001935 8.400525 24 C 9.129362 8.650140 8.884377 4.814010 8.200658 25 O 8.809285 8.785399 8.921428 4.287811 7.283622 26 H 10.127223 9.696436 9.917503 5.757760 9.098965 27 C 8.666361 8.862476 9.356420 4.532365 7.162727 28 C 10.126925 10.370964 10.836338 6.033769 8.531578 29 H 8.164203 8.543637 8.912473 4.152528 6.402350 30 H 8.278542 8.423977 9.312875 4.484636 7.145735 31 N 10.447239 10.884341 11.572018 6.771004 8.860154 32 H 10.680812 10.785421 11.372047 6.576476 9.298276 33 H 10.619229 10.876920 11.007808 6.328598 8.767753 34 H 10.243979 10.822510 11.387328 6.690944 8.455904 35 H 3.731585 2.606180 2.799009 3.355336 4.330524 36 H 7.847507 6.783627 7.155578 4.752360 7.855173 37 H 9.862579 9.019048 9.317433 6.048688 9.432850 38 C 10.399815 10.840098 11.942456 7.147513 9.167114 39 N 10.161727 10.434496 11.758337 6.982165 9.257811 40 N 10.918672 11.534595 12.733897 8.043709 9.658622 41 H 10.467584 10.756079 12.333357 7.643274 9.787451 42 H 11.661168 12.322677 13.344463 8.657424 10.205149 43 H 11.134937 11.751510 13.198992 8.566775 10.113264 16 17 18 19 20 16 N 0.000000 17 O 2.764424 0.000000 18 H 0.991125 3.753851 0.000000 19 C 1.405332 2.404724 2.100208 0.000000 20 C 2.400688 1.363967 3.309190 1.395553 0.000000 21 C 3.678531 2.334766 4.503530 2.421566 1.375417 22 C 2.462637 3.656070 2.708045 1.391417 2.396104 23 C 4.186820 3.605360 4.804961 2.784321 2.379538 24 C 3.714881 4.107370 4.080539 2.403636 2.744192 25 O 2.942556 4.837347 2.698396 2.437696 3.676413 26 H 4.570569 5.180341 4.772179 3.360684 3.816962 27 C 3.269617 5.472750 2.792277 3.174385 4.469115 28 C 4.759372 6.921039 4.207484 4.575683 5.826210 29 H 3.013456 5.562481 2.273492 3.385074 4.751757 30 H 3.335374 5.216868 3.076852 3.145363 4.271602 31 N 5.615018 7.906555 4.961637 5.661450 6.927695 32 H 5.276207 7.111751 4.887210 4.817856 5.919830 33 H 5.039291 7.296430 4.406151 4.896732 6.183885 34 H 5.619323 8.107207 4.842639 5.897893 7.228111 35 H 4.470835 2.641811 5.307576 4.771818 3.992455 36 H 4.513746 2.526042 5.406464 3.381065 2.113784 37 H 5.260880 4.467149 5.867694 3.858652 3.354761 38 C 6.086792 8.153839 5.554458 6.095560 7.239302 39 N 5.933820 7.645749 5.595008 5.730610 6.710300 40 N 7.089329 9.257231 6.478723 7.272438 8.437179 41 H 6.683184 8.238515 6.394948 6.487694 7.371042 42 H 7.664900 9.957294 6.976406 7.872028 9.097581 43 H 7.676975 9.686410 7.139032 7.830916 8.911504 21 22 23 24 25 21 C 0.000000 22 C 2.787303 0.000000 23 C 1.385544 2.409038 0.000000 24 C 2.393945 1.391400 1.377465 0.000000 25 O 4.141717 1.358376 3.606428 2.326781 0.000000 26 H 3.376532 2.113835 2.143619 1.073118 2.489658 27 C 5.090480 2.435891 4.666479 3.443575 1.412538 28 C 6.252823 3.575592 5.564791 4.233477 2.351882 29 H 5.603081 3.015402 5.383827 4.233083 2.062102 30 H 4.860026 2.580466 4.524475 3.468565 2.062970 31 N 7.456744 4.837704 6.857082 5.572336 3.666556 32 H 6.116596 3.649752 5.253334 3.956032 2.632742 33 H 6.605362 3.856299 5.870723 4.497381 2.517467 34 H 7.902931 5.227742 7.417193 6.131889 4.015768 35 H 4.863524 6.136206 6.200299 6.731533 7.156489 36 H 1.073192 3.860041 2.156777 3.378965 5.214901 37 H 2.134696 3.380527 1.074348 2.128995 4.455363 38 C 7.730792 5.370180 7.184884 6.021919 4.424693 39 N 7.063362 5.000216 6.503324 5.469248 4.312348 40 N 9.013708 6.650871 8.531811 7.376493 5.672627 41 H 7.690754 5.836814 7.172466 6.241432 5.254944 42 H 9.670447 7.177336 9.122765 7.898472 6.079321 43 H 9.453667 7.258909 9.001003 7.923961 6.391361 26 27 28 29 30 26 H 0.000000 27 C 3.543973 0.000000 28 C 3.937110 1.524698 0.000000 29 H 4.463543 1.086346 2.139922 0.000000 30 H 3.672167 1.080001 2.155779 1.768228 0.000000 31 N 5.308922 2.493806 1.446490 2.696133 2.818504 32 H 3.457608 2.137960 1.078927 3.026795 2.443747 33 H 4.126164 2.137418 1.083790 2.501115 3.035354 34 H 5.965275 2.815361 2.068019 2.616748 3.267840 35 H 7.802722 7.604635 9.118725 7.413858 7.347085 36 H 4.284785 6.139850 7.306749 6.633973 5.849704 37 H 2.476307 5.514756 6.240506 6.314244 5.356185 38 C 5.804856 3.145378 2.448039 3.433993 2.971476 39 N 5.273472 3.175808 2.772766 3.734317 2.643344 40 N 7.177290 4.334138 3.636446 4.378955 4.189446 41 H 6.060679 4.125108 3.768501 4.631520 3.478193 42 H 7.618578 4.800519 3.880577 4.792074 4.847543 43 H 7.741678 5.050975 4.451262 5.146837 4.729428 31 32 33 34 35 31 N 0.000000 32 H 2.061170 0.000000 33 H 2.056735 1.750359 0.000000 34 H 0.998069 2.924475 2.363960 0.000000 35 H 9.927001 9.467448 9.472689 9.948787 0.000000 36 H 8.491896 7.135034 7.674224 8.946647 4.698741 37 H 7.543346 5.779138 6.527237 8.180714 6.977497 38 C 1.381796 2.660337 3.317392 1.990279 10.126833 39 N 2.309147 2.605807 3.807310 3.079731 9.714711 40 N 2.280564 3.954081 4.332542 2.399901 11.050792 41 H 3.163316 3.544129 4.787893 3.849687 10.225178 42 H 2.449045 4.240675 4.362426 2.400933 11.768415 43 H 3.184170 4.633906 5.229933 3.376601 11.430287 36 37 38 39 40 36 H 0.000000 37 H 2.491055 0.000000 38 C 8.703770 7.831129 0.000000 39 N 7.973557 7.076407 1.261439 0.000000 40 N 9.976529 9.197395 1.379100 2.362748 0.000000 41 H 8.537604 7.693950 1.885597 1.002559 2.479036 42 H 10.665190 9.774136 2.028317 3.146418 0.995902 43 H 10.368658 9.630546 2.026747 2.580801 0.994657 41 42 43 41 H 0.000000 42 H 3.333407 0.000000 43 H 2.288887 1.675434 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.333033 -1.206766 0.174138 2 6 0 -5.484780 -1.600120 1.629896 3 8 0 -6.196303 -0.141458 -0.065141 4 7 0 -1.783997 -1.368385 -0.901995 5 6 0 -2.214868 0.733212 0.173505 6 6 0 -3.494165 0.395614 0.309844 7 7 0 -3.949897 -0.819345 -0.138728 8 6 0 -3.073134 -1.766706 -0.675639 9 1 0 -5.557891 -2.046646 -0.459602 10 1 0 -6.514372 -1.866373 1.836928 11 1 0 -4.850934 -2.455039 1.831614 12 1 0 -5.201452 -0.789157 2.293578 13 1 0 -6.182713 0.051586 -0.993364 14 6 0 -1.370085 -0.220205 -0.486148 15 8 0 -3.476066 -2.866656 -0.941366 16 7 0 -0.089239 0.134874 -0.697678 17 8 0 -1.737921 1.940656 0.591911 18 1 0 0.459443 -0.510187 -1.212627 19 6 0 0.422699 1.383208 -0.304566 20 6 0 -0.447018 2.282365 0.314043 21 6 0 -0.048578 3.550484 0.667438 22 6 0 1.737690 1.777755 -0.530784 23 6 0 1.252777 3.945234 0.402145 24 6 0 2.135678 3.065037 -0.183644 25 8 0 2.685753 1.012398 -1.131275 26 1 0 3.153705 3.340182 -0.382385 27 6 0 3.161248 -0.198248 -0.580364 28 6 0 4.648704 -0.263800 -0.908814 29 1 0 2.661624 -1.047449 -1.037945 30 1 0 3.007401 -0.224268 0.488306 31 7 0 5.273792 -1.523433 -0.569808 32 1 0 5.163082 0.526386 -0.384308 33 1 0 4.780391 -0.102347 -1.972388 34 1 0 4.958914 -2.298018 -1.114796 35 1 0 -4.223097 1.055938 0.734533 36 1 0 -0.758696 4.204755 1.135842 37 1 0 1.576918 4.934208 0.668767 38 6 0 5.475781 -1.856806 0.755870 39 7 0 5.212267 -1.050585 1.689570 40 7 0 6.005659 -3.123922 0.880633 41 1 0 5.534518 -1.381111 2.579531 42 1 0 6.653299 -3.403838 0.177760 43 1 0 6.242581 -3.414128 1.802040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3447792 0.1004652 0.0835601 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2155.5901525410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 3.03D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999822 0.016986 -0.007526 0.003231 Ang= 2.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.63681522 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0014 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 0.001565340 0.000069072 0.004989220 2 6 0.002253892 0.002554901 0.000366954 3 8 -0.002333050 0.002663334 -0.003546157 4 7 -0.002515344 0.001848697 0.003100173 5 6 0.000809531 -0.001962032 0.000458804 6 6 0.000760187 -0.000819995 -0.002207239 7 7 -0.004415849 0.000921940 0.003882545 8 6 0.002823620 -0.003837271 -0.003548699 9 1 -0.000681578 0.000340087 -0.001466531 10 1 0.000049433 -0.000048692 -0.000574378 11 1 0.000446497 0.000170874 0.001274350 12 1 -0.000118135 -0.000829789 -0.001201230 13 1 0.000132861 -0.003131579 -0.000338122 14 6 0.003360907 0.001233329 -0.003883634 15 8 -0.001818187 0.000321146 0.001150181 16 7 -0.002218089 0.001594130 0.002705491 17 8 0.000229742 0.000265631 0.000157062 18 1 -0.001006167 0.003271446 -0.003220449 19 6 0.001205079 -0.000779632 -0.002182859 20 6 0.000452282 -0.000066471 -0.000942890 21 6 -0.000323863 0.000878141 -0.000583858 22 6 -0.007684926 0.004224565 0.004960273 23 6 -0.000484453 -0.000198707 0.001199923 24 6 0.002088490 0.000558235 0.001148763 25 8 0.007615277 -0.010194799 -0.008295393 26 1 -0.000164001 -0.000166421 -0.000148605 27 6 -0.000995165 0.003351703 0.004062176 28 6 -0.002019487 -0.000276723 0.000587679 29 1 0.000727275 -0.002780643 0.000948908 30 1 0.000478274 -0.000504060 -0.000016883 31 7 0.004093747 -0.003187812 0.002748714 32 1 -0.000393931 0.000046548 -0.000029217 33 1 0.000111560 -0.000144711 0.000305834 34 1 -0.000702180 0.000949691 -0.001802244 35 1 0.000057891 0.000796141 0.000533442 36 1 0.000007316 -0.000156284 -0.000007096 37 1 0.000002135 -0.000114313 -0.000030936 38 6 -0.006029440 0.004318202 -0.001557595 39 7 -0.000274655 -0.001977132 0.000931467 40 7 0.006063512 -0.001928823 0.000577081 41 1 0.000734746 -0.000409592 -0.000387356 42 1 -0.000582523 0.001191214 0.000311462 43 1 -0.001308572 0.001946454 -0.000429131 ------------------------------------------------------------------- Cartesian Forces: Max 0.010194799 RMS 0.002483531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017646845 RMS 0.002410556 Search for a local minimum. Step number 18 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -3.06D-03 DEPred=-3.11D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-01 DXNew= 5.0454D+00 2.6882D+00 Trust test= 9.83D-01 RLast= 8.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00262 0.00264 0.00567 0.00855 Eigenvalues --- 0.00909 0.00992 0.01091 0.01156 0.01223 Eigenvalues --- 0.01270 0.01468 0.01590 0.01718 0.01731 Eigenvalues --- 0.01861 0.01871 0.01958 0.01982 0.02069 Eigenvalues --- 0.02131 0.02137 0.02202 0.02328 0.02351 Eigenvalues --- 0.02457 0.02594 0.02704 0.03072 0.03511 Eigenvalues --- 0.04064 0.04351 0.05378 0.05440 0.05505 Eigenvalues --- 0.05579 0.05712 0.05925 0.06080 0.08419 Eigenvalues --- 0.08605 0.09649 0.11068 0.12990 0.13705 Eigenvalues --- 0.13760 0.13939 0.15445 0.15734 0.15953 Eigenvalues --- 0.15996 0.16000 0.16006 0.16028 0.16063 Eigenvalues --- 0.16103 0.16204 0.16670 0.18697 0.21070 Eigenvalues --- 0.21710 0.22062 0.22117 0.22544 0.23161 Eigenvalues --- 0.23549 0.23676 0.24004 0.24553 0.24891 Eigenvalues --- 0.24909 0.24959 0.25113 0.25542 0.25678 Eigenvalues --- 0.25934 0.27733 0.28670 0.30369 0.33099 Eigenvalues --- 0.33388 0.33551 0.33579 0.33648 0.33794 Eigenvalues --- 0.33855 0.34063 0.34383 0.35175 0.35694 Eigenvalues --- 0.35821 0.36870 0.37093 0.37305 0.38766 Eigenvalues --- 0.38907 0.38935 0.39057 0.39630 0.40031 Eigenvalues --- 0.40283 0.42167 0.42557 0.42977 0.43914 Eigenvalues --- 0.44015 0.45434 0.46439 0.47010 0.48361 Eigenvalues --- 0.49041 0.49612 0.50232 0.54721 0.56447 Eigenvalues --- 0.56840 0.57462 0.58588 0.58819 0.68393 Eigenvalues --- 0.75817 0.82125 0.97388 RFO step: Lambda=-3.47647780D-03 EMin= 2.11242548D-03 Quartic linear search produced a step of 0.22023. Iteration 1 RMS(Cart)= 0.13755485 RMS(Int)= 0.01052757 Iteration 2 RMS(Cart)= 0.10463696 RMS(Int)= 0.00114936 Iteration 3 RMS(Cart)= 0.00317525 RMS(Int)= 0.00022221 Iteration 4 RMS(Cart)= 0.00000327 RMS(Int)= 0.00022220 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86403 0.00111 0.00074 0.00516 0.00590 2.86993 R2 2.63030 0.00105 -0.00016 0.00280 0.00264 2.63294 R3 2.77799 -0.00046 0.00127 0.00006 0.00133 2.77932 R4 2.03318 0.00037 0.00090 0.00281 0.00371 2.03689 R5 2.04738 -0.00015 0.00021 0.00041 0.00063 2.04801 R6 2.04696 0.00029 0.00014 0.00103 0.00117 2.04814 R7 2.05138 -0.00069 0.00039 0.00054 0.00094 2.05232 R8 1.79180 0.00132 0.00049 0.00320 0.00369 1.79550 R9 2.58538 0.00061 -0.00015 0.00077 0.00060 2.58599 R10 2.43662 -0.00315 0.00038 -0.00111 -0.00076 2.43586 R11 2.51352 -0.00122 -0.00010 -0.00299 -0.00307 2.51045 R12 2.71082 0.00293 0.00032 0.00482 0.00512 2.71594 R13 2.57756 0.00141 0.00027 0.00177 0.00203 2.57959 R14 2.59453 -0.00256 0.00332 0.00888 0.01223 2.60676 R15 2.02450 -0.00029 -0.00058 -0.00323 -0.00381 2.02069 R16 2.64189 -0.00026 0.00033 0.00195 0.00229 2.64418 R17 2.26992 -0.00202 0.00029 0.00083 0.00112 2.27104 R18 2.54334 -0.00028 0.00102 0.00402 0.00505 2.54839 R19 1.87295 0.00400 0.00017 0.00294 0.00311 1.87606 R20 2.65569 -0.00364 -0.00060 -0.00214 -0.00273 2.65297 R21 2.57752 -0.00002 0.00010 -0.00115 -0.00105 2.57648 R22 2.63721 -0.00366 -0.00074 -0.00537 -0.00610 2.63111 R23 2.62940 -0.00769 -0.00032 -0.00188 -0.00219 2.62720 R24 2.59916 0.00109 0.00079 0.00427 0.00505 2.60422 R25 2.61830 0.00165 -0.00000 -0.00049 -0.00050 2.61780 R26 2.02804 0.00011 -0.00005 -0.00014 -0.00019 2.02785 R27 2.62937 -0.00179 -0.00065 -0.00472 -0.00536 2.62400 R28 2.56696 -0.00434 0.00260 0.00921 0.01181 2.57877 R29 2.60303 0.00172 0.00131 0.00622 0.00753 2.61056 R30 2.03022 -0.00000 -0.00011 -0.00058 -0.00070 2.02953 R31 2.02790 0.00005 -0.00004 0.00002 -0.00002 2.02788 R32 2.66931 0.00164 0.00131 0.00609 0.00740 2.67671 R33 2.88126 -0.00000 0.00029 0.00009 0.00038 2.88164 R34 2.05290 0.00073 -0.00008 0.00039 0.00031 2.05321 R35 2.04091 -0.00005 0.00004 -0.00048 -0.00044 2.04047 R36 2.73347 0.00190 0.00109 0.00554 0.00663 2.74010 R37 2.03888 0.00034 -0.00009 0.00085 0.00076 2.03964 R38 2.04807 -0.00028 0.00045 0.00137 0.00182 2.04989 R39 1.88608 0.00033 0.00103 0.00202 0.00305 1.88913 R40 2.61122 0.00082 0.00425 0.01232 0.01657 2.62779 R41 2.38377 0.00088 -0.00021 0.00123 0.00102 2.38479 R42 2.60612 0.00355 -0.00602 -0.01402 -0.02004 2.58608 R43 1.89456 -0.00045 0.00037 0.00074 0.00111 1.89567 R44 1.88198 0.00035 -0.00152 -0.00393 -0.00544 1.87654 R45 1.87963 0.00057 -0.00118 -0.00254 -0.00372 1.87590 A1 1.87724 0.00194 -0.00182 0.00165 -0.00020 1.87704 A2 1.94661 0.00210 0.00083 0.00972 0.01056 1.95717 A3 1.92010 -0.00059 -0.00165 -0.00157 -0.00320 1.91690 A4 1.92330 -0.00270 0.00171 -0.00098 0.00070 1.92400 A5 1.94613 0.00003 0.00012 0.00160 0.00170 1.94783 A6 1.85147 -0.00081 0.00089 -0.01032 -0.00942 1.84205 A7 1.92035 -0.00085 0.00109 -0.00285 -0.00177 1.91858 A8 1.90194 0.00246 -0.00240 0.00285 0.00045 1.90239 A9 1.94682 -0.00197 0.00153 0.00029 0.00182 1.94864 A10 1.90343 -0.00056 -0.00013 0.00060 0.00047 1.90390 A11 1.89103 0.00087 0.00018 -0.00210 -0.00193 1.88910 A12 1.89973 0.00006 -0.00028 0.00124 0.00097 1.90069 A13 1.89149 0.00448 -0.00396 0.00116 -0.00280 1.88869 A14 2.10409 -0.00048 -0.00048 0.00001 -0.00063 2.10346 A15 2.03181 0.00025 0.00011 0.00354 0.00362 2.03542 A16 2.12887 -0.00079 -0.00073 -0.00498 -0.00569 2.12319 A17 2.12174 0.00055 0.00048 0.00171 0.00215 2.12389 A18 2.10641 -0.00066 0.00032 -0.00126 -0.00095 2.10547 A19 2.13958 0.00009 -0.00103 -0.00599 -0.00703 2.13256 A20 2.03655 0.00059 0.00064 0.00746 0.00809 2.04464 A21 2.06688 0.00246 -0.00015 0.00936 0.00891 2.07579 A22 2.08658 -0.00337 0.00007 0.00014 -0.00010 2.08647 A23 2.11409 0.00102 -0.00237 -0.00281 -0.00550 2.10860 A24 2.04562 0.00012 0.00084 0.00482 0.00557 2.05119 A25 2.14848 -0.00001 0.00101 0.00264 0.00364 2.15212 A26 2.08876 -0.00007 -0.00192 -0.00762 -0.00954 2.07922 A27 2.15447 -0.00008 -0.00012 -0.00125 -0.00145 2.15302 A28 2.08259 0.00140 -0.00048 0.00072 0.00031 2.08289 A29 2.04583 -0.00132 0.00056 0.00052 0.00109 2.04693 A30 2.02283 0.00301 0.00277 0.01504 0.01772 2.04055 A31 2.13775 -0.00148 -0.00190 -0.00792 -0.00989 2.12786 A32 2.11976 -0.00156 -0.00107 -0.00832 -0.00944 2.11032 A33 2.08314 -0.00085 -0.00098 -0.00328 -0.00430 2.07884 A34 2.05929 0.00490 0.00178 0.00936 0.01113 2.07042 A35 2.15397 -0.00735 -0.00315 -0.01426 -0.01744 2.13653 A36 2.06957 0.00246 0.00133 0.00518 0.00650 2.07607 A37 2.11614 -0.00180 -0.00002 -0.00054 -0.00058 2.11557 A38 2.04071 0.00385 0.00162 0.00782 0.00944 2.05015 A39 2.12633 -0.00204 -0.00160 -0.00726 -0.00887 2.11746 A40 2.07781 0.00002 0.00066 0.00368 0.00432 2.08213 A41 2.07436 -0.00007 -0.00014 -0.00154 -0.00167 2.07269 A42 2.13100 0.00004 -0.00051 -0.00213 -0.00264 2.12836 A43 2.08530 0.00289 0.00035 0.00437 0.00471 2.09000 A44 2.17938 -0.01765 -0.00779 -0.04348 -0.05132 2.12806 A45 2.01743 0.01477 0.00733 0.03977 0.04708 2.06451 A46 2.09600 -0.00050 0.00020 0.00076 0.00094 2.09694 A47 2.09223 0.00018 -0.00007 0.00022 0.00015 2.09238 A48 2.09483 0.00032 -0.00015 -0.00089 -0.00104 2.09378 A49 2.11057 -0.00282 -0.00106 -0.00622 -0.00728 2.10329 A50 2.05145 0.00153 0.00142 0.00814 0.00955 2.06100 A51 2.12114 0.00129 -0.00036 -0.00188 -0.00224 2.11890 A52 2.14770 -0.01683 -0.01136 -0.04491 -0.05627 2.09143 A53 1.85588 0.00213 0.00219 0.01386 0.01601 1.87189 A54 1.92931 -0.00253 0.00005 -0.01636 -0.01644 1.91287 A55 1.93759 -0.00066 -0.00159 -0.00545 -0.00716 1.93043 A56 1.90110 0.00224 -0.00044 0.01168 0.01128 1.91238 A57 1.92954 -0.00028 0.00244 0.00122 0.00366 1.93319 A58 1.90969 -0.00078 -0.00245 -0.00425 -0.00681 1.90288 A59 1.99165 0.00008 0.00119 -0.00312 -0.00192 1.98973 A60 1.90593 0.00023 -0.00003 0.00179 0.00176 1.90768 A61 1.90026 -0.00038 0.00077 0.00148 0.00225 1.90251 A62 1.89422 0.00006 -0.00155 0.00031 -0.00124 1.89298 A63 1.88306 0.00003 -0.00047 -0.00109 -0.00156 1.88149 A64 1.88603 -0.00002 0.00005 0.00077 0.00081 1.88684 A65 1.99492 -0.00026 -0.00716 0.00300 -0.00528 1.98964 A66 2.09222 0.00060 -0.00588 -0.00271 -0.00955 2.08267 A67 1.96356 0.00064 -0.00801 0.00984 0.00066 1.96422 A68 2.12397 -0.00178 0.00098 -0.00381 -0.00298 2.12099 A69 1.94403 0.00138 -0.00007 0.00899 0.00878 1.95281 A70 2.21496 0.00043 -0.00095 -0.00564 -0.00673 2.20823 A71 1.95973 -0.00080 0.00074 0.00168 0.00243 1.96215 A72 2.03114 -0.00019 0.00692 0.02100 0.02667 2.05781 A73 2.03018 0.00000 0.00614 0.01171 0.01659 2.04678 A74 2.00081 -0.00117 0.00521 -0.00590 -0.00224 1.99857 D1 1.01612 0.00033 -0.00337 0.01160 0.00824 1.02435 D2 3.10227 0.00064 -0.00434 0.01237 0.00802 3.11029 D3 -1.08307 0.00109 -0.00529 0.01596 0.01066 -1.07240 D4 3.12691 -0.00047 -0.00193 0.01735 0.01543 -3.14085 D5 -1.07012 -0.00017 -0.00291 0.01812 0.01521 -1.05491 D6 1.02773 0.00028 -0.00386 0.02171 0.01785 1.04558 D7 -1.10676 -0.00056 -0.00136 0.00955 0.00819 -1.09857 D8 0.97940 -0.00025 -0.00234 0.01032 0.00797 0.98737 D9 3.07724 0.00019 -0.00329 0.01391 0.01062 3.08786 D10 -3.03317 0.00133 -0.01088 0.04790 0.03701 -2.99616 D11 1.12464 -0.00084 -0.01178 0.03555 0.02378 1.14842 D12 -0.92661 0.00188 -0.01404 0.04799 0.03396 -0.89265 D13 -1.29138 -0.00117 -0.00488 -0.03057 -0.03547 -1.32686 D14 1.66335 -0.00036 -0.02388 0.00866 -0.01523 1.64812 D15 0.79230 0.00083 -0.00550 -0.02288 -0.02839 0.76392 D16 -2.53615 0.00164 -0.02450 0.01635 -0.00814 -2.54429 D17 2.90126 -0.00113 -0.00389 -0.02770 -0.03158 2.86968 D18 -0.42720 -0.00031 -0.02289 0.01153 -0.01134 -0.43853 D19 0.13998 -0.00142 0.01554 -0.02283 -0.00722 0.13276 D20 -3.02900 0.00004 0.01030 -0.02955 -0.01927 -3.04827 D21 -0.05078 0.00071 -0.00377 0.01181 0.00803 -0.04275 D22 3.11735 0.00049 -0.00134 0.01167 0.01034 3.12769 D23 0.02457 -0.00037 0.00271 0.00020 0.00289 0.02747 D24 -3.07727 -0.00078 0.00543 -0.00649 -0.00106 -3.07832 D25 3.12468 0.00015 -0.00240 0.00758 0.00513 3.12981 D26 0.02284 -0.00026 0.00031 0.00089 0.00118 0.02402 D27 -0.03531 0.00021 -0.00575 0.00024 -0.00550 -0.04081 D28 3.08027 0.00046 -0.00815 0.00038 -0.00778 3.07248 D29 -3.13560 -0.00028 -0.00065 -0.00694 -0.00754 3.14005 D30 -0.02002 -0.00002 -0.00304 -0.00680 -0.00982 -0.02984 D31 -3.03495 -0.00029 0.00682 0.00382 0.01064 -3.02431 D32 0.06303 0.00025 0.00144 0.01160 0.01301 0.07604 D33 3.02014 0.00003 -0.00987 0.02751 0.01768 3.03782 D34 0.06848 -0.00031 0.00930 -0.01272 -0.00346 0.06502 D35 -0.15894 0.00041 -0.01245 0.03354 0.02112 -0.13782 D36 -3.11060 0.00007 0.00671 -0.00669 -0.00002 -3.11062 D37 -3.10011 0.00016 0.00095 -0.01799 -0.01699 -3.11709 D38 0.06789 -0.00126 0.00600 -0.01167 -0.00567 0.06223 D39 -0.15056 0.00113 -0.01844 0.02366 0.00524 -0.14532 D40 3.01744 -0.00028 -0.01340 0.02999 0.01656 3.03400 D41 0.04990 0.00034 0.00636 0.00895 0.01547 0.06537 D42 3.11152 -0.00016 0.00323 -0.00820 -0.00499 3.10654 D43 -3.06680 0.00012 0.00865 0.00885 0.01769 -3.04911 D44 -0.00517 -0.00038 0.00552 -0.00830 -0.00277 -0.00794 D45 -0.01246 0.00046 -0.00632 0.01777 0.01144 -0.00102 D46 -3.12477 0.00002 -0.00460 0.00614 0.00159 -3.12318 D47 3.04479 0.00014 -0.00949 0.00074 -0.00861 3.03618 D48 -0.06751 -0.00031 -0.00777 -0.01089 -0.01846 -0.08597 D49 -0.08153 -0.00000 -0.00223 -0.00143 -0.00367 -0.08520 D50 3.05645 0.00040 -0.00244 0.00598 0.00357 3.06002 D51 0.05650 -0.00021 0.00453 -0.01253 -0.00799 0.04852 D52 -3.08129 -0.00064 0.00475 -0.02034 -0.01555 -3.09684 D53 -3.11293 0.00004 0.00284 -0.00181 0.00110 -3.11183 D54 0.03246 -0.00039 0.00306 -0.00963 -0.00646 0.02600 D55 3.07038 0.00088 -0.00542 0.02594 0.02041 3.09079 D56 -0.01902 0.00017 -0.00244 0.00872 0.00647 -0.01255 D57 -0.04176 0.00040 -0.00370 0.01418 0.01046 -0.03130 D58 -3.13116 -0.00032 -0.00071 -0.00304 -0.00348 -3.13464 D59 -3.13851 -0.00038 0.00013 -0.00837 -0.00830 3.13638 D60 -0.00247 -0.00026 -0.00027 -0.00559 -0.00589 -0.00836 D61 -0.00056 0.00002 -0.00009 -0.00089 -0.00103 -0.00159 D62 3.13549 0.00014 -0.00048 0.00189 0.00138 3.13686 D63 -0.02189 0.00034 -0.00224 0.00664 0.00436 -0.01752 D64 3.13706 -0.00001 -0.00032 0.00119 0.00091 3.13798 D65 3.12545 0.00021 -0.00183 0.00377 0.00187 3.12731 D66 0.00121 -0.00014 0.00009 -0.00168 -0.00158 -0.00037 D67 0.02036 -0.00019 0.00143 -0.00899 -0.00758 0.01278 D68 -3.12931 0.00005 0.00131 -0.00341 -0.00215 -3.13146 D69 3.11448 -0.00046 -0.00160 0.00433 0.00303 3.11751 D70 -0.03519 -0.00022 -0.00171 0.00991 0.00846 -0.02673 D71 -1.11915 -0.00101 -0.10105 -0.17415 -0.27526 -1.39441 D72 2.07282 -0.00142 -0.09805 -0.18993 -0.28792 1.78490 D73 0.01206 -0.00022 0.00158 -0.00174 -0.00009 0.01198 D74 -3.12113 -0.00046 0.00170 -0.00759 -0.00576 -3.12688 D75 3.13627 0.00013 -0.00035 0.00373 0.00338 3.13965 D76 0.00308 -0.00012 -0.00023 -0.00212 -0.00229 0.00079 D77 -2.50536 0.00036 0.04893 0.03943 0.08832 -2.41704 D78 1.71691 -0.00220 0.04816 0.02614 0.07447 1.79138 D79 -0.40574 0.00096 0.05233 0.04637 0.09857 -0.30716 D80 -3.01005 0.00053 0.00403 0.00848 0.01250 -2.99755 D81 1.15010 0.00023 0.00524 0.00889 0.01412 1.16422 D82 -0.90552 0.00034 0.00476 0.00609 0.01085 -0.89467 D83 -0.93059 -0.00010 0.00508 0.00301 0.00812 -0.92247 D84 -3.05362 -0.00040 0.00629 0.00342 0.00974 -3.04388 D85 1.17395 -0.00029 0.00581 0.00063 0.00647 1.18041 D86 1.16832 0.00019 0.00329 0.00593 0.00920 1.17751 D87 -0.95472 -0.00011 0.00450 0.00634 0.01082 -0.94390 D88 -3.01033 -0.00000 0.00402 0.00354 0.00754 -3.00279 D89 1.16954 0.00039 -0.03416 -0.01192 -0.04593 1.12361 D90 -1.23983 -0.00117 0.00203 -0.02965 -0.02777 -1.26760 D91 -2.98416 0.00078 -0.03454 -0.01149 -0.04588 -3.03005 D92 0.88965 -0.00077 0.00166 -0.02922 -0.02772 0.86193 D93 -0.94457 0.00081 -0.03557 -0.01101 -0.04643 -0.99099 D94 2.92925 -0.00075 0.00062 -0.02874 -0.02827 2.90098 D95 -0.08592 0.00105 -0.00733 0.00119 -0.00604 -0.09196 D96 3.07682 -0.00037 -0.00204 0.02306 0.02122 3.09805 D97 -2.50734 -0.00013 0.02802 -0.01373 0.01409 -2.49326 D98 0.65540 -0.00155 0.03331 0.00814 0.04135 0.69675 D99 -2.99558 -0.00143 0.00835 0.01359 0.02186 -2.97372 D100 0.12138 0.00022 0.00219 -0.01169 -0.00942 0.11196 D101 0.62562 0.00147 -0.02058 -0.07731 -0.09828 0.52734 D102 3.06660 -0.00084 0.00365 -0.04334 -0.03928 3.02732 D103 -2.49346 -0.00001 -0.01495 -0.05408 -0.06943 -2.56289 D104 -0.05248 -0.00231 0.00928 -0.02011 -0.01044 -0.06291 Item Value Threshold Converged? Maximum Force 0.017647 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 1.221827 0.001800 NO RMS Displacement 0.218361 0.001200 NO Predicted change in Energy=-2.330901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.772592 -5.934031 2.332052 2 6 0 7.309569 -5.499236 3.684482 3 8 0 6.143494 -7.164995 2.505891 4 7 0 5.387900 -3.072661 0.405898 5 6 0 3.706557 -3.947445 1.879793 6 6 0 4.549013 -4.893868 2.279033 7 7 0 5.829451 -4.955632 1.769610 8 6 0 6.295251 -3.980075 0.881249 9 1 0 7.580390 -5.998072 1.621296 10 1 0 7.999548 -6.243535 4.064590 11 1 0 7.832534 -4.556843 3.570093 12 1 0 6.511842 -5.373039 4.410561 13 1 0 5.918566 -7.507265 1.648558 14 6 0 4.190040 -3.034660 0.880465 15 8 0 7.448334 -3.999405 0.543161 16 7 0 3.319998 -2.120068 0.405980 17 8 0 2.430786 -3.875084 2.359967 18 1 0 3.634139 -1.545855 -0.340466 19 6 0 1.991006 -2.057459 0.854050 20 6 0 1.567498 -2.971044 1.815598 21 6 0 0.262061 -2.993556 2.256575 22 6 0 1.079615 -1.132953 0.356589 23 6 0 -0.645875 -2.087457 1.733471 24 6 0 -0.237563 -1.159300 0.795279 25 8 0 1.426988 -0.215776 -0.592267 26 1 0 -0.920642 -0.439564 0.386694 27 6 0 2.123370 0.958686 -0.215403 28 6 0 1.517819 2.115770 -1.002663 29 1 0 3.174775 0.856372 -0.469533 30 1 0 2.033006 1.129689 0.846902 31 7 0 2.245512 3.363083 -0.871634 32 1 0 0.501916 2.276807 -0.675615 33 1 0 1.495682 1.853714 -2.055055 34 1 0 3.171618 3.334859 -1.247004 35 1 0 4.263805 -5.653469 2.975506 36 1 0 -0.020683 -3.718121 2.995892 37 1 0 -1.666382 -2.098832 2.067939 38 6 0 2.176242 4.069689 0.324018 39 7 0 1.418169 3.703266 1.264045 40 7 0 2.960600 5.190846 0.300201 41 1 0 1.357573 4.387137 1.995447 42 1 0 3.102821 5.640028 -0.573927 43 1 0 2.895064 5.808352 1.074680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518703 0.000000 3 O 1.393290 2.350225 0.000000 4 N 3.716836 4.508901 4.661339 0.000000 5 C 3.681254 4.318178 4.084518 2.400943 0.000000 6 C 2.455412 3.156331 2.784214 2.743931 1.328474 7 N 1.470755 2.480522 2.349897 2.366486 2.352713 8 C 2.480046 3.345865 3.578576 1.368445 2.774795 9 H 1.077874 2.139840 2.051557 3.852562 4.390726 10 H 2.145438 1.083759 2.592984 5.501015 5.336211 11 H 2.133745 1.083828 3.284484 4.265109 4.500241 12 H 2.168618 1.086041 2.640938 4.753136 4.038159 13 H 1.916139 3.179945 0.950137 4.635895 4.197472 14 C 4.145242 4.864988 4.849501 1.289002 1.437216 15 O 2.720209 3.483770 3.946628 2.263422 3.973686 16 N 5.493311 6.171226 6.150857 2.276764 2.379255 17 O 4.805342 5.309871 4.962762 3.634114 1.365062 18 H 6.020658 6.733366 6.780365 2.442105 3.271457 19 C 6.330550 6.938609 6.786653 3.573565 2.750874 20 C 6.011573 6.546439 6.245436 4.073457 2.352244 21 C 7.144166 7.614770 7.214868 5.450275 3.593943 22 C 7.704725 8.303712 8.163816 4.725063 4.140330 23 C 8.377833 8.873319 8.513141 6.256159 4.735465 24 C 8.619861 9.172881 8.928183 5.954697 4.950354 25 O 8.356169 8.989455 8.951852 4.984672 5.023233 26 H 9.651913 10.208431 9.981204 6.836028 5.995460 27 C 8.695650 9.154809 9.463669 5.224455 5.564750 28 C 10.175080 10.653733 10.947119 6.624303 7.061281 29 H 8.179409 8.645584 9.055869 4.593648 5.373898 30 H 8.635130 8.935134 9.404793 5.395326 5.444715 31 N 10.825636 11.177816 11.723582 7.274992 7.946623 32 H 10.760357 11.217016 11.449760 7.325253 7.452593 33 H 10.379858 10.991335 11.123915 6.743503 7.350132 34 H 10.568300 10.930848 11.539636 6.978561 7.943234 35 H 2.605140 3.130992 2.457332 3.811435 2.102767 36 H 7.176316 7.574901 7.079415 6.031373 3.897510 37 H 9.273338 9.733636 9.319441 7.312566 5.685178 38 C 11.190757 11.366974 12.112711 7.831642 8.308834 39 N 11.076460 11.191656 11.915955 7.899897 8.009323 40 N 11.934093 12.026835 12.948463 8.613276 9.303759 41 H 11.660284 11.662738 12.514685 8.626632 8.660043 42 H 12.484821 12.645710 13.516641 9.060497 9.914881 43 H 12.429793 12.416138 13.450219 9.248454 9.822540 6 7 8 9 10 6 C 0.000000 7 N 1.379437 0.000000 8 C 2.416229 1.399238 0.000000 9 H 3.292587 2.043152 2.504310 0.000000 10 H 4.112907 3.411004 4.261637 2.491110 0.000000 11 H 3.544281 2.722703 3.150521 2.436909 1.765603 12 H 2.936956 2.759440 3.800435 3.051632 1.758047 13 H 3.017121 2.556057 3.629287 2.245009 3.429972 14 C 2.354041 2.677383 2.307752 4.563454 5.911674 15 O 3.495623 2.244846 1.201781 2.274750 4.211938 16 N 3.565497 4.024582 3.540852 5.887856 7.230947 17 O 2.351884 3.614834 4.139047 5.618819 6.287003 18 H 4.348329 4.571476 3.807824 6.264475 7.780072 19 C 4.076665 4.896051 4.714203 6.881738 7.995835 20 C 3.577912 4.701589 4.923697 6.734651 7.558996 21 C 4.689313 5.923066 6.266109 7.936538 8.584870 22 C 5.465985 6.258629 5.965251 8.217600 9.367646 23 C 5.929625 7.082202 7.244827 9.109168 9.871699 24 C 6.249787 7.222888 7.116306 9.231274 10.217037 25 O 6.314741 6.886681 6.327810 8.729214 10.060753 26 H 7.303349 8.238390 8.052882 10.231754 11.259786 27 C 6.808696 7.256340 6.557331 9.030449 10.233269 28 C 8.312201 8.733864 7.970715 10.463000 11.728932 29 H 6.519847 6.770558 5.912123 8.412159 9.708006 30 H 6.683152 7.231563 6.654141 9.065215 10.015866 31 N 9.132911 9.435137 8.567085 11.059243 12.237743 32 H 8.748001 9.309668 8.668052 11.128981 12.299604 33 H 8.581201 8.931786 8.104988 10.591967 12.054699 34 H 9.057710 9.213918 8.233759 10.712984 11.969443 35 H 1.069304 2.095806 3.363470 3.598940 3.935741 36 H 4.772671 6.104036 6.665684 8.053819 8.476080 37 H 6.818206 8.027317 8.266493 10.045216 10.704923 38 C 9.476153 9.843378 9.059549 11.499894 12.420361 39 N 9.205602 9.730957 9.108577 11.498546 12.251386 40 N 10.399052 10.646149 9.775648 12.177013 13.050161 41 H 9.818491 10.360310 9.779178 12.112638 12.704659 42 H 11.008806 11.189043 10.239898 12.661477 13.664291 43 H 10.896032 11.178412 10.363975 12.713879 13.425472 11 12 13 14 15 11 H 0.000000 12 H 1.765443 0.000000 13 H 4.007562 3.540559 0.000000 14 C 4.776913 4.829116 4.856127 0.000000 15 O 3.101719 4.209593 3.983362 3.414818 0.000000 16 N 6.025982 6.066824 6.108882 1.348550 4.538048 17 O 5.577462 4.806643 5.085612 2.447491 5.337792 18 H 6.479586 6.745426 6.686796 2.004056 4.620475 19 C 6.909939 6.639262 6.764419 2.406527 5.800882 20 C 6.696543 6.078647 6.287845 2.785004 6.104167 21 C 7.840999 7.025764 7.262183 4.162258 7.455873 22 C 8.225056 7.995130 8.106570 3.683161 6.986554 23 C 9.019672 8.318340 8.513133 5.001089 8.401703 24 C 9.185280 8.739584 8.883844 4.809148 8.197730 25 O 8.786417 8.802351 8.852197 4.213016 7.201503 26 H 10.183521 9.786342 9.915617 5.753034 9.095972 27 C 8.794634 8.986043 9.463096 4.628052 7.315280 28 C 10.262041 10.503595 10.908636 6.100316 8.657710 29 H 8.204644 8.588183 9.053459 4.241861 6.547322 30 H 8.566617 8.662857 9.504588 4.689960 7.464961 31 N 10.661566 11.064492 11.747645 6.912464 9.125636 32 H 10.884060 10.977638 11.422344 6.650964 9.440814 33 H 10.625122 10.917509 10.995753 6.306587 8.743214 34 H 10.354106 10.908374 11.553426 6.792207 8.676774 35 H 3.780469 2.681733 2.817017 3.354519 4.335142 36 H 7.918723 6.885777 7.172698 4.761548 7.866462 37 H 9.926112 9.115463 9.325153 6.048434 9.434786 38 C 10.814235 11.165230 12.238679 7.405186 9.641226 39 N 10.709404 10.873149 12.086250 7.295893 9.808858 40 N 11.377406 11.878638 13.107618 8.337096 10.230322 41 H 11.153448 11.298685 12.743617 8.021790 10.466163 42 H 11.979952 12.560023 13.627882 8.862703 10.632499 43 H 11.749168 12.216083 13.666622 8.939437 10.826212 16 17 18 19 20 16 N 0.000000 17 O 2.772876 0.000000 18 H 0.992768 3.763735 0.000000 19 C 1.403889 2.401032 2.094873 0.000000 20 C 2.404670 1.363412 3.309196 1.392326 0.000000 21 C 3.679492 2.343321 4.495707 2.415080 1.378091 22 C 2.448704 3.654924 2.679919 1.390256 2.396939 23 C 4.182278 3.613026 4.786761 2.779825 2.384637 24 C 3.705519 4.116287 4.053323 2.403470 2.753491 25 O 2.864666 4.807684 2.589214 2.408681 3.661838 26 H 4.561523 5.189285 4.743276 3.363584 3.826356 27 C 3.361066 5.485651 2.927591 3.202870 4.458333 28 C 4.813985 6.930448 4.280749 4.592072 5.815560 29 H 3.105931 5.562937 2.449156 3.412270 4.738594 30 H 3.523022 5.243600 3.336466 3.187432 4.239230 31 N 5.731646 7.928974 5.129142 5.694298 6.913905 32 H 5.333287 7.126083 4.953371 4.831472 5.906060 33 H 5.017546 7.292871 4.366908 4.899542 6.185903 34 H 5.701807 8.095823 4.985690 5.906383 7.191463 35 H 4.469693 2.627070 5.316450 4.753681 3.976287 36 H 4.519022 2.537467 5.404420 3.375230 2.115074 37 H 5.256096 4.475170 5.848224 3.853794 3.358930 38 C 6.295077 8.205443 5.839634 6.152819 7.222693 39 N 6.185827 7.723848 5.919312 5.803636 6.698726 40 N 7.320507 9.312058 6.800533 7.333811 8.417459 41 H 6.980060 8.339601 6.770497 6.575472 7.363371 42 H 7.824735 9.979816 7.209279 7.907373 9.067392 43 H 7.967909 9.779389 7.525505 7.920667 8.910060 21 22 23 24 25 21 C 0.000000 22 C 2.782119 0.000000 23 C 1.385280 2.405037 0.000000 24 C 2.397813 1.388561 1.381448 0.000000 25 O 4.145964 1.364628 3.634420 2.363525 0.000000 26 H 3.379071 2.117244 2.145893 1.073107 2.553392 27 C 5.019499 2.406564 4.554757 3.328866 1.416452 28 C 6.189085 3.548772 5.462153 4.127959 2.369131 29 H 5.544143 3.004927 5.302521 4.160137 2.054099 30 H 4.703677 2.503778 4.279303 3.224534 2.061247 31 N 7.357081 4.804393 6.697394 5.421827 3.681883 32 H 6.035893 3.609106 5.115459 3.810143 2.660014 33 H 6.603636 3.861258 5.871288 4.495197 2.535203 34 H 7.796758 5.187420 7.270351 5.999242 4.009916 35 H 4.858596 6.118239 6.193873 6.724081 7.095424 36 H 1.073092 3.854824 2.154910 3.381908 5.218913 37 H 2.134246 3.376706 1.073980 2.131644 4.493499 38 C 7.568904 5.317060 6.918190 5.778483 4.445916 39 N 6.867979 4.932252 6.165478 5.158076 4.336458 40 N 8.837079 6.597857 8.248311 7.127251 5.690345 41 H 7.466121 5.764937 6.782536 5.894728 5.280898 42 H 9.519477 7.129691 8.893303 7.698296 6.090911 43 H 9.263000 7.210632 8.678482 7.644579 6.420597 26 27 28 29 30 26 H 0.000000 27 C 3.403473 0.000000 28 C 3.795541 1.524898 0.000000 29 H 4.380070 1.086510 2.148445 0.000000 30 H 3.376148 1.079768 2.158394 1.763900 0.000000 31 N 5.105687 2.495333 1.449999 2.703482 2.826053 32 H 3.245125 2.139708 1.079329 3.033856 2.445031 33 H 4.130360 2.139950 1.084754 2.515537 3.038797 34 H 5.801881 2.794499 2.069042 2.597570 3.247100 35 H 7.795206 7.647480 9.150264 7.445287 7.451083 36 H 4.285648 6.064808 7.238074 6.568570 5.686568 37 H 2.477072 5.378130 6.109877 6.213598 5.059619 38 C 5.470647 3.157865 2.451817 3.457195 2.989569 39 N 4.837647 3.196685 2.769123 3.767727 2.678682 40 N 6.839081 4.344880 3.638017 4.407497 4.201466 41 H 5.574530 4.150732 3.764764 4.673826 3.519422 42 H 7.353399 4.796126 3.887987 4.785336 4.848342 43 H 7.353188 5.077310 4.455033 5.194703 4.762868 31 32 33 34 35 31 N 0.000000 32 H 2.063625 0.000000 33 H 2.059351 1.751979 0.000000 34 H 0.999686 2.928015 2.378130 0.000000 35 H 10.008606 9.506407 9.451288 9.990621 0.000000 36 H 8.380743 7.049272 7.671817 8.828221 4.701364 37 H 7.333247 5.601323 6.528426 7.995004 6.973252 38 C 1.390566 2.648974 3.321701 1.999714 10.292138 39 N 2.315458 2.576158 3.800431 3.084748 9.928506 40 N 2.285884 3.935603 4.339317 2.425502 11.245211 41 H 3.171320 3.510016 4.779526 3.861545 10.498593 42 H 2.451140 4.252800 4.371820 2.402409 11.894933 43 H 3.192083 4.611128 5.233800 3.403654 11.698715 36 37 38 39 40 36 H 0.000000 37 H 2.488277 0.000000 38 C 8.521465 7.473799 0.000000 39 N 7.755423 6.620049 1.261978 0.000000 40 N 9.773663 8.813244 1.368495 2.349677 0.000000 41 H 8.282251 7.156629 1.888032 1.003144 2.467692 42 H 10.491656 9.466504 2.032442 3.157094 0.993022 43 H 10.146246 9.182423 2.025622 2.578461 0.992686 41 42 43 41 H 0.000000 42 H 3.349226 0.000000 43 H 2.287256 1.670150 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.456411 -1.066384 0.239161 2 6 0 -5.626567 -1.498757 1.685038 3 8 0 -6.265630 0.049557 0.036438 4 7 0 -1.933658 -1.394544 -0.899870 5 6 0 -2.239963 0.723459 0.188600 6 6 0 -3.529135 0.450449 0.356957 7 7 0 -4.057555 -0.745609 -0.082434 8 6 0 -3.235799 -1.728884 -0.644357 9 1 0 -5.725560 -1.876557 -0.418859 10 1 0 -6.667580 -1.726531 1.882384 11 1 0 -5.030141 -2.386577 1.860350 12 1 0 -5.311914 -0.721582 2.375311 13 1 0 -6.268114 0.249827 -0.892349 14 6 0 -1.455901 -0.267474 -0.496152 15 8 0 -3.707014 -2.800987 -0.914224 16 7 0 -0.164890 0.030841 -0.746924 17 8 0 -1.698119 1.905844 0.603043 18 1 0 0.349719 -0.621475 -1.290293 19 6 0 0.400056 1.259145 -0.368758 20 6 0 -0.403889 2.190784 0.282619 21 6 0 0.078542 3.433520 0.631907 22 6 0 1.723636 1.585964 -0.641038 23 6 0 1.390345 3.760804 0.330141 24 6 0 2.208658 2.840370 -0.295609 25 8 0 2.562810 0.722477 -1.283213 26 1 0 3.231638 3.067710 -0.526667 27 6 0 3.171167 -0.335025 -0.563543 28 6 0 4.618471 -0.428698 -1.034553 29 1 0 2.656676 -1.267016 -0.780789 30 1 0 3.125730 -0.147192 0.498791 31 7 0 5.329342 -1.587144 -0.529416 32 1 0 5.151151 0.459028 -0.729355 33 1 0 4.634969 -0.475977 -2.118151 34 1 0 4.962833 -2.460459 -0.849358 35 1 0 -4.205581 1.148147 0.803104 36 1 0 -0.578318 4.121299 1.128920 37 1 0 1.775097 4.727874 0.595041 38 6 0 5.705868 -1.625162 0.808664 39 7 0 5.531152 -0.635268 1.571667 40 7 0 6.316271 -2.806119 1.133515 41 1 0 5.986431 -0.750355 2.458107 42 1 0 6.830277 -3.274046 0.424336 43 1 0 6.707200 -2.880999 2.042906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3755086 0.0950804 0.0817611 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2150.9785963756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.99D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999701 0.023864 -0.004866 0.002281 Ang= 2.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.63958488 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0015 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 0.003228829 -0.000179723 0.004403925 2 6 0.000950171 0.002789362 -0.001170034 3 8 -0.002124647 0.003226384 -0.005973271 4 7 -0.001891517 0.001421626 0.003776996 5 6 -0.000433094 -0.000098444 -0.000500761 6 6 0.007279019 -0.000839821 -0.003955975 7 7 -0.011017567 0.003029246 0.006367201 8 6 0.004298804 -0.007849542 -0.003564810 9 1 -0.001455828 -0.000369890 0.000049272 10 1 -0.000121148 0.000059580 -0.000885735 11 1 0.000281709 -0.000284559 0.001219857 12 1 -0.000350514 -0.000708338 -0.001628562 13 1 0.000090956 -0.002372913 0.001951685 14 6 0.002529807 0.002386334 -0.005421759 15 8 -0.002405332 0.002836648 0.000914723 16 7 -0.001685409 -0.000946266 0.004998646 17 8 -0.000373156 0.000297011 0.000035577 18 1 -0.000771386 0.002072832 -0.002403404 19 6 0.001641190 -0.000598677 -0.002385088 20 6 -0.000525002 0.000585313 -0.001103874 21 6 0.000352587 0.000652486 -0.000552781 22 6 -0.004619515 0.004898342 0.001519996 23 6 0.001029016 0.000691597 0.000212982 24 6 0.001991422 0.000326205 0.000301037 25 8 0.004508698 -0.011027964 -0.001733473 26 1 -0.000271878 0.000032898 -0.000293624 27 6 -0.001012404 0.002914731 0.002599118 28 6 -0.000630771 -0.000152550 -0.000411747 29 1 0.000512220 -0.001583622 0.000759915 30 1 0.000080778 0.000501615 -0.000148174 31 7 0.004116693 -0.001923054 0.008824010 32 1 0.000134135 0.000181365 -0.000395316 33 1 0.000147824 -0.000120936 0.000913532 34 1 -0.001403024 0.000992769 -0.001422800 35 1 0.000780171 -0.000859727 0.001388102 36 1 -0.000153082 -0.000282310 0.000143245 37 1 -0.000144733 -0.000160683 0.000112806 38 6 -0.012632012 -0.000332045 -0.007365985 39 7 -0.000462318 -0.003431961 0.000977431 40 7 0.011623918 0.002745619 0.001807375 41 1 0.001540037 -0.000802355 -0.000541437 42 1 -0.001241907 0.000791560 -0.002762836 43 1 -0.001391740 0.001491859 0.001344015 ------------------------------------------------------------------- Cartesian Forces: Max 0.012632012 RMS 0.003159351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011611903 RMS 0.002059594 Search for a local minimum. Step number 19 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.77D-03 DEPred=-2.33D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 5.0454D+00 1.4598D+00 Trust test= 1.19D+00 RLast= 4.87D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00259 0.00267 0.00607 0.00832 Eigenvalues --- 0.00919 0.00991 0.01069 0.01143 0.01225 Eigenvalues --- 0.01267 0.01468 0.01583 0.01684 0.01726 Eigenvalues --- 0.01819 0.01878 0.01962 0.01979 0.02063 Eigenvalues --- 0.02128 0.02136 0.02203 0.02322 0.02351 Eigenvalues --- 0.02446 0.02573 0.02705 0.03044 0.03225 Eigenvalues --- 0.04076 0.04405 0.05367 0.05380 0.05437 Eigenvalues --- 0.05564 0.05709 0.05832 0.06017 0.08523 Eigenvalues --- 0.08599 0.09640 0.11271 0.12983 0.13578 Eigenvalues --- 0.13801 0.13968 0.15492 0.15749 0.15938 Eigenvalues --- 0.15987 0.15998 0.16013 0.16026 0.16073 Eigenvalues --- 0.16099 0.16225 0.16747 0.18942 0.21200 Eigenvalues --- 0.21683 0.22061 0.22187 0.22579 0.23311 Eigenvalues --- 0.23553 0.23668 0.23865 0.24589 0.24891 Eigenvalues --- 0.24916 0.24970 0.25400 0.25472 0.25598 Eigenvalues --- 0.26119 0.27848 0.28500 0.29304 0.32485 Eigenvalues --- 0.33304 0.33550 0.33570 0.33618 0.33781 Eigenvalues --- 0.33807 0.34043 0.34401 0.35214 0.35432 Eigenvalues --- 0.35840 0.36946 0.37024 0.37253 0.38774 Eigenvalues --- 0.38905 0.38935 0.39059 0.39715 0.40157 Eigenvalues --- 0.41075 0.42170 0.42511 0.42790 0.43889 Eigenvalues --- 0.44577 0.45415 0.45753 0.47015 0.48481 Eigenvalues --- 0.49089 0.49443 0.50137 0.55109 0.56715 Eigenvalues --- 0.56805 0.57498 0.57604 0.58714 0.66301 Eigenvalues --- 0.69713 0.75818 0.88520 RFO step: Lambda=-3.31378148D-03 EMin= 2.33877209D-03 Quartic linear search produced a step of 0.62048. Iteration 1 RMS(Cart)= 0.14799802 RMS(Int)= 0.01284198 Iteration 2 RMS(Cart)= 0.12823781 RMS(Int)= 0.00189727 Iteration 3 RMS(Cart)= 0.00543078 RMS(Int)= 0.00016034 Iteration 4 RMS(Cart)= 0.00000700 RMS(Int)= 0.00016032 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86993 -0.00139 0.00366 -0.00557 -0.00191 2.86803 R2 2.63294 -0.00034 0.00164 -0.00470 -0.00306 2.62988 R3 2.77932 -0.00189 0.00083 0.00256 0.00339 2.78271 R4 2.03689 -0.00110 0.00230 -0.00039 0.00191 2.03880 R5 2.04801 -0.00043 0.00039 -0.00106 -0.00067 2.04733 R6 2.04814 -0.00024 0.00073 -0.00113 -0.00040 2.04774 R7 2.05232 -0.00091 0.00058 -0.00221 -0.00163 2.05069 R8 1.79550 -0.00093 0.00229 0.00023 0.00252 1.79802 R9 2.58599 -0.00005 0.00037 0.00091 0.00128 2.58726 R10 2.43586 -0.00326 -0.00047 -0.00357 -0.00406 2.43180 R11 2.51045 0.00035 -0.00190 0.00167 -0.00022 2.51023 R12 2.71594 0.00161 0.00318 0.00284 0.00600 2.72195 R13 2.57959 0.00140 0.00126 0.00325 0.00449 2.58408 R14 2.60676 -0.00859 0.00759 -0.01699 -0.00939 2.59737 R15 2.02069 0.00131 -0.00237 0.00135 -0.00101 2.01968 R16 2.64418 -0.00090 0.00142 -0.00392 -0.00250 2.64168 R17 2.27104 -0.00261 0.00070 -0.00228 -0.00158 2.26946 R18 2.54839 -0.00293 0.00313 -0.00346 -0.00032 2.54807 R19 1.87606 0.00276 0.00193 0.00319 0.00512 1.88118 R20 2.65297 -0.00407 -0.00169 -0.00643 -0.00811 2.64486 R21 2.57648 -0.00032 -0.00065 -0.00052 -0.00116 2.57531 R22 2.63111 -0.00354 -0.00378 -0.00673 -0.01051 2.62060 R23 2.62720 -0.00631 -0.00136 -0.00386 -0.00521 2.62200 R24 2.60422 -0.00008 0.00314 0.00160 0.00472 2.60894 R25 2.61780 0.00090 -0.00031 -0.00022 -0.00054 2.61726 R26 2.02785 0.00033 -0.00012 0.00082 0.00070 2.02855 R27 2.62400 -0.00263 -0.00333 -0.00573 -0.00904 2.61496 R28 2.57877 -0.00727 0.00733 -0.00745 -0.00012 2.57865 R29 2.61056 0.00026 0.00467 0.00260 0.00727 2.61783 R30 2.02953 0.00017 -0.00043 0.00021 -0.00022 2.02930 R31 2.02788 0.00031 -0.00001 0.00102 0.00100 2.02888 R32 2.67671 0.00186 0.00459 0.00649 0.01108 2.68779 R33 2.88164 -0.00084 0.00023 -0.00340 -0.00316 2.87848 R34 2.05321 0.00047 0.00019 0.00006 0.00025 2.05346 R35 2.04047 -0.00007 -0.00027 0.00015 -0.00013 2.04034 R36 2.74010 -0.00025 0.00411 -0.00302 0.00109 2.74119 R37 2.03964 -0.00022 0.00047 -0.00077 -0.00030 2.03934 R38 2.04989 -0.00086 0.00113 -0.00154 -0.00041 2.04948 R39 1.88913 -0.00079 0.00190 -0.00236 -0.00047 1.88867 R40 2.62779 -0.00526 0.01028 -0.01141 -0.00112 2.62667 R41 2.38479 0.00091 0.00063 0.00150 0.00213 2.38693 R42 2.58608 0.00927 -0.01244 0.01896 0.00652 2.59261 R43 1.89567 -0.00103 0.00069 -0.00137 -0.00068 1.89499 R44 1.87654 0.00261 -0.00338 0.00340 0.00002 1.87656 R45 1.87590 0.00207 -0.00231 0.00276 0.00045 1.87635 A1 1.87704 0.00270 -0.00012 -0.00142 -0.00155 1.87549 A2 1.95717 -0.00022 0.00655 0.00691 0.01347 1.97064 A3 1.91690 -0.00017 -0.00199 0.00160 -0.00035 1.91655 A4 1.92400 -0.00253 0.00043 -0.00591 -0.00551 1.91849 A5 1.94783 -0.00044 0.00106 0.00080 0.00182 1.94966 A6 1.84205 0.00055 -0.00584 -0.00184 -0.00769 1.83437 A7 1.91858 -0.00101 -0.00110 -0.00486 -0.00599 1.91259 A8 1.90239 0.00244 0.00028 0.01081 0.01111 1.91350 A9 1.94864 -0.00242 0.00113 -0.01222 -0.01112 1.93752 A10 1.90390 -0.00046 0.00029 -0.00048 -0.00018 1.90372 A11 1.88910 0.00127 -0.00120 0.00317 0.00190 1.89100 A12 1.90069 0.00020 0.00060 0.00376 0.00439 1.90509 A13 1.88869 0.00489 -0.00173 0.01698 0.01524 1.90394 A14 2.10346 -0.00013 -0.00039 0.00143 0.00096 2.10442 A15 2.03542 -0.00066 0.00224 -0.00079 0.00143 2.03686 A16 2.12319 0.00003 -0.00353 -0.00141 -0.00494 2.11825 A17 2.12389 0.00064 0.00133 0.00265 0.00391 2.12780 A18 2.10547 -0.00035 -0.00059 -0.00081 -0.00139 2.10407 A19 2.13256 0.00116 -0.00436 0.00362 -0.00075 2.13181 A20 2.04464 -0.00080 0.00502 -0.00280 0.00221 2.04685 A21 2.07579 -0.00000 0.00553 0.00649 0.01194 2.08773 A22 2.08647 -0.00276 -0.00006 -0.01288 -0.01306 2.07341 A23 2.10860 0.00283 -0.00341 0.00723 0.00373 2.11233 A24 2.05119 -0.00124 0.00345 -0.00291 0.00049 2.05168 A25 2.15212 -0.00174 0.00226 -0.00130 0.00093 2.15305 A26 2.07922 0.00307 -0.00592 0.00489 -0.00106 2.07816 A27 2.15302 -0.00027 -0.00090 -0.00198 -0.00296 2.15007 A28 2.08289 0.00188 0.00019 0.00647 0.00666 2.08955 A29 2.04693 -0.00160 0.00068 -0.00406 -0.00343 2.04350 A30 2.04055 0.00151 0.01100 0.00848 0.01917 2.05973 A31 2.12786 0.00011 -0.00614 -0.00053 -0.00691 2.12095 A32 2.11032 -0.00166 -0.00585 -0.00999 -0.01598 2.09434 A33 2.07884 -0.00109 -0.00267 -0.00276 -0.00553 2.07331 A34 2.07042 0.00361 0.00691 0.00774 0.01458 2.08501 A35 2.13653 -0.00506 -0.01082 -0.01018 -0.02102 2.11552 A36 2.07607 0.00145 0.00404 0.00256 0.00657 2.08265 A37 2.11557 -0.00169 -0.00036 -0.00335 -0.00375 2.11182 A38 2.05015 0.00294 0.00586 0.00710 0.01298 2.06313 A39 2.11746 -0.00125 -0.00550 -0.00377 -0.00931 2.10816 A40 2.08213 -0.00037 0.00268 0.00028 0.00291 2.08504 A41 2.07269 0.00023 -0.00104 0.00050 -0.00051 2.07217 A42 2.12836 0.00014 -0.00164 -0.00078 -0.00239 2.12596 A43 2.09000 0.00266 0.00292 0.00586 0.00875 2.09875 A44 2.12806 -0.01161 -0.03184 -0.03081 -0.06272 2.06534 A45 2.06451 0.00895 0.02921 0.02519 0.05436 2.11887 A46 2.09694 -0.00004 0.00058 0.00292 0.00345 2.10038 A47 2.09238 -0.00014 0.00009 -0.00192 -0.00183 2.09055 A48 2.09378 0.00019 -0.00065 -0.00088 -0.00154 2.09225 A49 2.10329 -0.00244 -0.00452 -0.00745 -0.01198 2.09131 A50 2.06100 0.00124 0.00592 0.00662 0.01255 2.07354 A51 2.11890 0.00120 -0.00139 0.00083 -0.00056 2.11834 A52 2.09143 -0.00916 -0.03492 -0.01364 -0.04855 2.04288 A53 1.87189 0.00023 0.00994 0.00154 0.01145 1.88334 A54 1.91287 -0.00116 -0.01020 -0.00818 -0.01850 1.89437 A55 1.93043 0.00036 -0.00444 0.00263 -0.00193 1.92850 A56 1.91238 0.00147 0.00700 0.00337 0.01042 1.92280 A57 1.93319 -0.00049 0.00227 -0.00052 0.00173 1.93493 A58 1.90288 -0.00040 -0.00423 0.00106 -0.00331 1.89957 A59 1.98973 0.00001 -0.00119 -0.00246 -0.00365 1.98608 A60 1.90768 0.00037 0.00109 0.00113 0.00220 1.90989 A61 1.90251 -0.00038 0.00140 0.00145 0.00285 1.90536 A62 1.89298 -0.00017 -0.00077 -0.00233 -0.00310 1.88988 A63 1.88149 0.00021 -0.00097 0.00252 0.00155 1.88304 A64 1.88684 -0.00003 0.00050 -0.00022 0.00027 1.88711 A65 1.98964 -0.00033 -0.00328 0.00618 0.00277 1.99241 A66 2.08267 0.00103 -0.00592 0.00628 0.00025 2.08292 A67 1.96422 0.00024 0.00041 0.01076 0.01105 1.97526 A68 2.12099 -0.00211 -0.00185 -0.00734 -0.00945 2.11154 A69 1.95281 -0.00076 0.00545 0.00063 0.00582 1.95862 A70 2.20823 0.00301 -0.00418 0.00913 0.00469 2.21292 A71 1.96215 -0.00144 0.00151 -0.00509 -0.00358 1.95857 A72 2.05781 -0.00196 0.01655 -0.01604 -0.00005 2.05777 A73 2.04678 -0.00048 0.01030 -0.01144 -0.00170 2.04507 A74 1.99857 0.00083 -0.00139 -0.01318 -0.01527 1.98331 D1 1.02435 0.00059 0.00511 0.01565 0.02078 1.04513 D2 3.11029 0.00091 0.00498 0.01874 0.02372 3.13400 D3 -1.07240 0.00125 0.00662 0.02287 0.02945 -1.04296 D4 -3.14085 -0.00089 0.00957 0.01163 0.02123 -3.11962 D5 -1.05491 -0.00057 0.00944 0.01472 0.02417 -1.03075 D6 1.04558 -0.00023 0.01108 0.01884 0.02990 1.07547 D7 -1.09857 -0.00044 0.00508 0.01461 0.01972 -1.07885 D8 0.98737 -0.00012 0.00495 0.01770 0.02266 1.01003 D9 3.08786 0.00022 0.00659 0.02182 0.02839 3.11625 D10 -2.99616 0.00016 0.02296 -0.00704 0.01591 -2.98025 D11 1.14842 0.00025 0.01475 -0.01102 0.00373 1.15215 D12 -0.89265 0.00143 0.02107 -0.00551 0.01558 -0.87707 D13 -1.32686 -0.00087 -0.02201 -0.01598 -0.03802 -1.36488 D14 1.64812 -0.00017 -0.00945 -0.00970 -0.01915 1.62897 D15 0.76392 0.00068 -0.01761 -0.01724 -0.03489 0.72902 D16 -2.54429 0.00138 -0.00505 -0.01096 -0.01601 -2.56031 D17 2.86968 -0.00089 -0.01960 -0.02058 -0.04016 2.82952 D18 -0.43853 -0.00019 -0.00704 -0.01430 -0.02128 -0.45981 D19 0.13276 -0.00166 -0.00448 -0.02254 -0.02699 0.10577 D20 -3.04827 0.00094 -0.01196 -0.00205 -0.01394 -3.06221 D21 -0.04275 0.00073 0.00498 0.01600 0.02084 -0.02191 D22 3.12769 0.00040 0.00642 -0.00172 0.00460 3.13229 D23 0.02747 -0.00040 0.00180 -0.01227 -0.01049 0.01698 D24 -3.07832 -0.00077 -0.00066 -0.01232 -0.01289 -3.09121 D25 3.12981 0.00014 0.00318 0.00056 0.00352 3.13333 D26 0.02402 -0.00023 0.00073 0.00051 0.00112 0.02513 D27 -0.04081 0.00027 -0.00341 0.00180 -0.00151 -0.04233 D28 3.07248 0.00065 -0.00483 0.01935 0.01448 3.08697 D29 3.14005 -0.00025 -0.00468 -0.01093 -0.01539 3.12466 D30 -0.02984 0.00012 -0.00609 0.00661 0.00061 -0.02923 D31 -3.02431 -0.00039 0.00660 -0.00719 -0.00046 -3.02477 D32 0.07604 0.00015 0.00807 0.00620 0.01421 0.09025 D33 3.03782 -0.00012 0.01097 0.01038 0.02150 3.05932 D34 0.06502 -0.00028 -0.00215 0.00600 0.00381 0.06884 D35 -0.13782 0.00027 0.01310 0.01056 0.02373 -0.11409 D36 -3.11062 0.00011 -0.00001 0.00618 0.00605 -3.10457 D37 -3.11709 0.00083 -0.01054 0.00528 -0.00510 -3.12219 D38 0.06223 -0.00155 -0.00352 -0.01419 -0.01760 0.04462 D39 -0.14532 0.00126 0.00325 0.01155 0.01483 -0.13049 D40 3.03400 -0.00112 0.01028 -0.00792 0.00232 3.03632 D41 0.06537 0.00043 0.00960 0.01641 0.02654 0.09191 D42 3.10654 -0.00012 -0.00309 -0.00714 -0.01009 3.09644 D43 -3.04911 0.00011 0.01097 -0.00027 0.01128 -3.03783 D44 -0.00794 -0.00045 -0.00172 -0.02381 -0.02535 -0.03330 D45 -0.00102 0.00046 0.00710 0.02796 0.03506 0.03404 D46 -3.12318 0.00026 0.00099 0.02065 0.02173 -3.10145 D47 3.03618 0.00006 -0.00534 0.00456 -0.00028 3.03590 D48 -0.08597 -0.00014 -0.01145 -0.00276 -0.01361 -0.09959 D49 -0.08520 -0.00003 -0.00228 -0.00186 -0.00425 -0.08945 D50 3.06002 0.00028 0.00221 0.00374 0.00595 3.06597 D51 0.04852 -0.00014 -0.00496 -0.01426 -0.01923 0.02928 D52 -3.09684 -0.00045 -0.00965 -0.02006 -0.02965 -3.12649 D53 -3.11183 -0.00003 0.00068 -0.00736 -0.00647 -3.11830 D54 0.02600 -0.00033 -0.00401 -0.01316 -0.01688 0.00911 D55 3.09079 0.00043 0.01267 0.01800 0.03044 3.12123 D56 -0.01255 0.00017 0.00402 0.01004 0.01459 0.00204 D57 -0.03130 0.00021 0.00649 0.01061 0.01703 -0.01426 D58 -3.13464 -0.00005 -0.00216 0.00265 0.00118 -3.13346 D59 3.13638 -0.00022 -0.00515 -0.00215 -0.00747 3.12891 D60 -0.00836 -0.00019 -0.00366 -0.00306 -0.00681 -0.01517 D61 -0.00159 0.00009 -0.00064 0.00346 0.00270 0.00111 D62 3.13686 0.00012 0.00086 0.00255 0.00335 3.14022 D63 -0.01752 0.00025 0.00271 0.00864 0.01124 -0.00628 D64 3.13798 -0.00006 0.00057 -0.00159 -0.00092 3.13706 D65 3.12731 0.00022 0.00116 0.00957 0.01056 3.13787 D66 -0.00037 -0.00009 -0.00098 -0.00065 -0.00160 -0.00197 D67 0.01278 0.00006 -0.00470 0.00114 -0.00357 0.00921 D68 -3.13146 0.00011 -0.00133 0.00075 -0.00070 -3.13216 D69 3.11751 -0.00013 0.00188 0.00761 0.01020 3.12771 D70 -0.02673 -0.00008 0.00525 0.00721 0.01307 -0.01366 D71 -1.39441 -0.00160 -0.17079 -0.12463 -0.29556 -1.68997 D72 1.78490 -0.00173 -0.17865 -0.13209 -0.31060 1.47430 D73 0.01198 -0.00031 -0.00005 -0.01097 -0.01083 0.00115 D74 -3.12688 -0.00036 -0.00357 -0.01057 -0.01379 -3.14068 D75 3.13965 -0.00000 0.00209 -0.00075 0.00134 3.14099 D76 0.00079 -0.00005 -0.00142 -0.00035 -0.00163 -0.00084 D77 -2.41704 -0.00020 0.05480 -0.00569 0.04904 -2.36800 D78 1.79138 -0.00145 0.04621 -0.00610 0.04031 1.83169 D79 -0.30716 -0.00044 0.06116 -0.00382 0.05721 -0.24995 D80 -2.99755 0.00025 0.00776 -0.00472 0.00302 -2.99453 D81 1.16422 0.00020 0.00876 -0.00086 0.00789 1.17211 D82 -0.89467 0.00025 0.00673 -0.00209 0.00463 -0.89004 D83 -0.92247 -0.00019 0.00504 -0.01176 -0.00669 -0.92916 D84 -3.04388 -0.00024 0.00604 -0.00790 -0.00182 -3.04570 D85 1.18041 -0.00019 0.00401 -0.00912 -0.00508 1.17533 D86 1.17751 -0.00004 0.00571 -0.00859 -0.00290 1.17461 D87 -0.94390 -0.00009 0.00671 -0.00473 0.00197 -0.94193 D88 -3.00279 -0.00004 0.00468 -0.00595 -0.00129 -3.00408 D89 1.12361 0.00046 -0.02850 0.02354 -0.00496 1.11865 D90 -1.26760 -0.00082 -0.01723 -0.01069 -0.02794 -1.29553 D91 -3.03005 0.00081 -0.02847 0.02162 -0.00683 -3.03688 D92 0.86193 -0.00047 -0.01720 -0.01261 -0.02981 0.83212 D93 -0.99099 0.00079 -0.02881 0.02147 -0.00732 -0.99832 D94 2.90098 -0.00049 -0.01754 -0.01275 -0.03030 2.87068 D95 -0.09196 0.00162 -0.00375 0.02746 0.02365 -0.06831 D96 3.09805 -0.00132 0.01317 -0.02359 -0.01030 3.08774 D97 -2.49326 0.00059 0.00874 -0.00451 0.00411 -2.48915 D98 0.69675 -0.00235 0.02566 -0.05557 -0.02984 0.66691 D99 -2.97372 -0.00276 0.01357 -0.04159 -0.02801 -3.00173 D100 0.11196 0.00050 -0.00584 0.01703 0.01118 0.12314 D101 0.52734 0.00252 -0.06098 0.06127 0.00019 0.52753 D102 3.02732 0.00030 -0.02438 -0.00743 -0.03152 2.99580 D103 -2.56289 -0.00042 -0.04308 0.00768 -0.03568 -2.59857 D104 -0.06291 -0.00264 -0.00648 -0.06101 -0.06739 -0.13031 Item Value Threshold Converged? Maximum Force 0.011612 0.000450 NO RMS Force 0.002060 0.000300 NO Maximum Displacement 1.366782 0.001800 NO RMS Displacement 0.259986 0.001200 NO Predicted change in Energy=-2.464484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.723233 -6.146521 2.299664 2 6 0 7.369061 -5.756695 3.616607 3 8 0 6.016624 -7.326107 2.514209 4 7 0 5.469468 -3.202496 0.417540 5 6 0 3.763689 -3.984873 1.913622 6 6 0 4.559851 -4.972708 2.307118 7 7 0 5.819780 -5.108815 1.774936 8 6 0 6.325568 -4.169834 0.871241 9 1 0 7.481848 -6.267940 1.542197 10 1 0 8.036893 -6.545648 3.941128 11 1 0 7.936934 -4.842904 3.487273 12 1 0 6.620279 -5.604517 4.387176 13 1 0 5.721834 -7.668873 1.677009 14 6 0 4.282011 -3.099452 0.902632 15 8 0 7.467854 -4.262033 0.512146 16 7 0 3.456761 -2.133560 0.450803 17 8 0 2.503804 -3.839502 2.424931 18 1 0 3.767123 -1.571573 -0.309996 19 6 0 2.140544 -2.020407 0.913019 20 6 0 1.682190 -2.894545 1.887138 21 6 0 0.383712 -2.818960 2.350031 22 6 0 1.282258 -1.053565 0.409315 23 6 0 -0.469235 -1.858370 1.832391 24 6 0 -0.022544 -0.974918 0.863355 25 8 0 1.751394 -0.210287 -0.555478 26 1 0 -0.669246 -0.223440 0.451343 27 6 0 2.223439 1.061787 -0.128884 28 6 0 1.673630 2.110734 -1.086815 29 1 0 3.309549 1.056336 -0.162495 30 1 0 1.906994 1.262300 0.883743 31 7 0 2.230639 3.435100 -0.886897 32 1 0 0.602216 2.173518 -0.973919 33 1 0 1.888354 1.809398 -2.106282 34 1 0 3.212125 3.497164 -1.064975 35 1 0 4.246787 -5.706286 3.018540 36 1 0 0.063440 -3.512967 3.103756 37 1 0 -1.481474 -1.797753 2.185769 38 6 0 1.825220 4.186027 0.210266 39 7 0 0.927723 3.762981 0.991911 40 7 0 2.491160 5.382535 0.294726 41 1 0 0.647370 4.457543 1.658665 42 1 0 2.793345 5.806851 -0.550704 43 1 0 2.171794 6.032272 0.974243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517695 0.000000 3 O 1.391671 2.346789 0.000000 4 N 3.712358 4.512916 4.658279 0.000000 5 C 3.685193 4.363280 4.074342 2.400012 0.000000 6 C 2.461324 3.197039 2.775529 2.744368 1.328356 7 N 1.472549 2.492343 2.345560 2.366283 2.347336 8 C 2.470997 3.338269 3.571673 1.369122 2.772001 9 H 1.078886 2.139455 2.052171 3.835554 4.378933 10 H 2.139956 1.083403 2.593588 5.493997 5.378533 11 H 2.140773 1.083615 3.286448 4.266449 4.541869 12 H 2.159184 1.085176 2.614627 4.780385 4.111183 13 H 1.925631 3.183053 0.951470 4.647416 4.178777 14 C 4.146793 4.894535 4.844654 1.286852 1.440392 15 O 2.702033 3.446949 3.937369 2.263872 3.970113 16 N 5.494723 6.201250 6.145981 2.279193 2.379370 17 O 4.810573 5.363436 4.950181 3.637384 1.367436 18 H 6.039790 6.775500 6.793456 2.467224 3.281540 19 C 6.320494 6.971845 6.763006 3.567151 2.737688 20 C 6.013122 6.597231 6.230512 4.074068 2.349927 21 C 7.159938 7.683071 7.216025 5.454038 3.601951 22 C 7.688682 8.333986 8.135698 4.706453 4.124683 23 C 8.386786 8.934161 8.510428 6.251133 4.737748 24 C 8.620555 9.223969 8.918210 5.943320 4.949591 25 O 8.252872 8.929004 8.845906 4.870744 4.938956 26 H 9.651317 10.259151 9.970163 6.823469 5.994794 27 C 8.837743 9.327262 9.577628 5.386965 5.658002 28 C 10.254218 10.791503 10.994678 6.700887 7.108262 29 H 8.342459 8.785137 9.206430 4.810337 5.470859 30 H 8.949392 9.304246 9.659617 5.730878 5.660458 31 N 11.051925 11.453123 11.903982 7.499950 8.077695 32 H 10.835416 11.390846 11.477182 7.384296 7.500572 33 H 10.299761 10.956065 11.038524 6.656811 7.297266 34 H 10.800432 11.172789 11.739632 7.223496 8.071997 35 H 2.615984 3.179436 2.451630 3.811707 2.101782 36 H 7.206595 7.659597 7.094223 6.044608 3.915477 37 H 9.286655 9.800637 9.321590 7.308593 5.689402 38 C 11.624013 11.882552 12.466164 8.240981 8.568704 39 N 11.554064 11.790000 12.295616 8.335180 8.301897 40 N 12.443848 12.606000 13.374026 9.087802 9.591063 41 H 12.238184 12.383267 12.977489 9.136148 9.002823 42 H 12.901617 13.115610 13.865705 9.448145 10.143585 43 H 13.068870 13.151936 13.985725 9.821686 10.186254 6 7 8 9 10 6 C 0.000000 7 N 1.374468 0.000000 8 C 2.413318 1.397917 0.000000 9 H 3.286456 2.039659 2.487813 0.000000 10 H 4.151380 3.416499 4.242326 2.477916 0.000000 11 H 3.579708 2.735901 3.145338 2.453804 1.765025 12 H 2.995194 2.776746 3.808801 3.045708 1.758261 13 H 3.002757 2.563802 3.641021 2.253539 3.427444 14 C 2.357724 2.676413 2.307125 4.548331 5.933622 15 O 3.490482 2.242283 1.200945 2.254965 4.158921 16 N 3.566997 4.023596 3.543054 5.872441 7.254412 17 O 2.350610 3.609619 4.138714 5.608695 6.343277 18 H 4.364106 4.590471 3.833004 6.267827 7.813092 19 C 4.063574 4.880363 4.704913 6.853242 8.025845 20 C 3.574364 4.694170 4.921317 6.718244 7.611286 21 C 4.699000 5.926634 6.270353 7.932943 8.659732 22 C 5.450133 6.236913 5.946384 8.179734 9.394774 23 C 5.934321 7.079576 7.241271 9.096606 9.938388 24 C 6.250209 7.214765 7.106762 9.208301 10.269384 25 O 6.225957 6.780720 6.215835 8.598459 9.993186 26 H 7.303622 8.229596 8.042248 10.206188 11.311312 27 C 6.914337 7.391518 6.722914 9.174327 10.403573 28 C 8.368046 8.803526 8.057297 10.528498 11.861883 29 H 6.634125 6.932820 6.121914 8.599946 9.847724 30 H 6.923797 7.529623 7.002287 9.392394 10.386882 31 N 9.290758 9.641876 8.814449 11.297110 12.515500 32 H 8.803216 9.370782 8.740679 11.176689 12.468198 33 H 8.521265 8.853341 8.019085 10.480552 12.007602 34 H 9.215536 9.430156 8.498548 10.972016 12.214644 35 H 1.068769 2.092326 3.360492 3.600092 3.990063 36 H 4.794079 6.119472 6.680557 8.066047 8.571715 37 H 6.825882 8.027466 8.264662 10.036827 10.780682 38 C 9.785572 10.237128 9.513697 11.960640 12.948863 39 N 9.551669 10.161404 9.595876 11.994947 12.864914 40 N 10.749895 11.105816 10.309355 12.735647 13.650383 41 H 10.230231 10.875778 10.358262 12.718476 13.449345 42 H 11.290995 11.563722 10.678612 13.121084 14.151168 43 H 11.339707 11.750436 11.015780 13.409492 14.191754 11 12 13 14 15 11 H 0.000000 12 H 1.767331 0.000000 13 H 4.021173 3.523319 0.000000 14 C 4.804005 4.887218 4.853077 0.000000 15 O 3.067382 4.187661 4.001507 3.413748 0.000000 16 N 6.052491 6.127840 6.105229 1.348382 4.541259 17 O 5.626215 4.889893 5.057588 2.455013 5.336580 18 H 6.519830 6.816785 6.704189 2.017422 4.648645 19 C 6.942004 6.706984 6.731604 2.397984 5.793602 20 C 6.743765 6.162699 6.257562 2.787527 6.102011 21 C 7.901951 7.127696 7.243629 4.167777 7.459581 22 C 8.253341 8.064057 8.067167 3.664360 6.968963 23 C 9.072473 8.415566 8.492080 4.997906 8.397501 24 C 9.230360 8.830492 8.858270 4.800456 8.187462 25 O 8.721576 8.788264 8.739502 4.108209 7.087621 26 H 10.228522 9.878459 9.888510 5.743696 9.084400 27 C 8.976971 9.174236 9.577288 4.755802 7.500525 28 C 10.416542 10.675158 10.939259 6.156914 8.760243 29 H 8.338737 8.719369 9.237542 4.398949 6.784666 30 H 8.967277 9.035611 9.744133 4.966482 7.847261 31 N 10.964512 11.348985 11.918904 7.078906 9.414436 32 H 11.087403 11.200725 11.406602 6.698249 9.526893 33 H 10.588971 10.932623 10.901674 6.235380 8.651547 34 H 10.611481 11.143700 11.768496 6.966454 8.989086 35 H 3.818681 2.741712 2.797717 3.357661 4.329336 36 H 7.994231 7.000992 7.164118 4.776221 7.880539 37 H 9.983650 9.218245 9.306800 6.046372 9.432082 38 C 11.384789 11.674499 12.564776 7.719676 10.163669 39 N 11.376165 11.475323 12.415319 7.638862 10.363607 40 N 12.017005 12.430329 13.516183 8.690270 10.855065 41 H 11.957419 12.015218 13.145360 8.419642 11.129443 42 H 12.497161 13.009511 13.969033 9.146067 11.151820 43 H 12.562708 12.917120 14.171029 9.372648 11.585961 16 17 18 19 20 16 N 0.000000 17 O 2.777687 0.000000 18 H 0.995475 3.770849 0.000000 19 C 1.399598 2.393103 2.083982 0.000000 20 C 2.406503 1.362796 3.305239 1.386764 0.000000 21 C 3.677019 2.354124 4.480981 2.406065 1.380589 22 C 2.428286 3.649154 2.638238 1.387500 2.394393 23 C 4.171085 3.621456 4.755923 2.771722 2.388574 24 C 3.690286 4.126353 4.011774 2.403011 2.763913 25 O 2.760409 4.756066 2.444693 2.363146 3.629932 26 H 4.546701 5.199923 4.698773 3.367069 3.837390 27 C 3.473812 5.533824 3.057834 3.254590 4.473239 28 C 4.853644 6.958940 4.306454 4.613423 5.822138 29 H 3.251653 5.595822 2.671524 3.462608 4.739067 30 H 3.757802 5.362818 3.593874 3.291135 4.282137 31 N 5.856859 7.997666 5.268812 5.745466 6.932567 32 H 5.359961 7.164120 4.948044 4.849329 5.919228 33 H 4.954342 7.267788 4.264667 4.883358 6.173896 34 H 5.836308 8.155233 5.154620 5.958552 7.204833 35 H 4.470099 2.622069 5.329642 4.738690 3.970279 36 H 4.522781 2.553978 5.398147 3.367703 2.117299 37 H 5.244905 4.484236 5.816165 3.845579 3.361681 38 C 6.531230 8.353103 6.098493 6.254048 7.277834 39 N 6.438791 7.895272 6.181798 5.909716 6.759683 40 N 7.579474 9.464877 7.096012 7.436987 8.467601 41 H 7.265964 8.536653 7.068148 6.689498 7.428072 42 H 8.030770 10.099027 7.446296 7.989656 9.104506 43 H 8.282871 9.983318 7.874821 8.052973 8.986721 21 22 23 24 25 21 C 0.000000 22 C 2.773154 0.000000 23 C 1.384992 2.395951 0.000000 24 C 2.403277 1.383779 1.385298 0.000000 25 O 4.137356 1.364563 3.653668 2.396791 0.000000 26 H 3.383854 2.121141 2.149487 1.073638 2.621710 27 C 4.958812 2.377014 4.429945 3.190164 1.422316 28 C 6.146355 3.521983 5.372841 4.025099 2.382332 29 H 5.467287 2.981369 5.172455 4.034998 2.046122 30 H 4.596420 2.445119 4.035465 2.954433 2.064965 31 N 7.280255 4.767358 6.534881 5.252473 3.691661 32 H 6.001769 3.576291 5.027873 3.698453 2.679222 33 H 6.598816 3.859033 5.875703 4.496965 2.550074 34 H 7.717228 5.158202 7.115398 5.846457 4.017277 35 H 4.868973 6.102811 6.201151 6.727395 7.014741 36 H 1.073462 3.846322 2.153556 3.386515 5.210267 37 H 2.132784 3.368652 1.073861 2.134083 4.526138 38 C 7.465011 5.271409 6.665625 5.520517 4.463114 39 N 6.742581 4.864589 5.852990 4.833966 4.342777 40 N 8.713790 6.549653 7.972394 6.859975 5.705239 41 H 7.314027 5.686498 6.416209 5.531088 5.282985 42 H 9.414096 7.090156 8.664824 7.478047 6.106687 43 H 9.134240 7.163763 8.365028 7.343577 6.440988 26 27 28 29 30 26 H 0.000000 27 C 3.218089 0.000000 28 C 3.647378 1.523224 0.000000 29 H 4.224385 1.086644 2.154612 0.000000 30 H 3.005230 1.079702 2.158101 1.761872 0.000000 31 N 4.856452 2.491435 1.450576 2.710595 2.821520 32 H 3.064864 2.139718 1.079173 3.039104 2.446155 33 H 4.149119 2.140399 1.084538 2.522936 3.039723 34 H 5.586336 2.790130 2.071142 2.604151 3.239674 35 H 7.798685 7.733501 9.196786 7.531962 7.654618 36 H 4.288720 6.003660 7.195805 6.487230 5.579456 37 H 2.479196 5.221204 5.995061 6.050956 4.747727 38 C 5.071871 3.167724 2.451987 3.483841 3.001406 39 N 4.328288 3.198673 2.758152 3.785720 2.687765 40 N 6.437363 4.349710 3.644405 4.426602 4.202919 41 H 5.010260 4.148551 3.754781 4.687432 3.520899 42 H 7.025528 4.797744 3.899032 4.794221 4.847288 43 H 6.890491 5.091687 4.458092 5.229397 4.778174 31 32 33 34 35 31 N 0.000000 32 H 2.061776 0.000000 33 H 2.060817 1.751850 0.000000 34 H 0.999439 2.927790 2.384375 0.000000 35 H 10.143088 9.555832 9.397421 10.121715 0.000000 36 H 8.300464 7.018107 7.668271 8.742681 4.724225 37 H 7.113635 5.486017 6.541328 7.786742 6.984491 38 C 1.389971 2.635949 3.319449 2.006059 10.564480 39 N 2.309765 2.548889 3.786568 3.085438 10.236720 40 N 2.292729 3.933873 4.346898 2.433762 11.552633 41 H 3.167335 3.485585 4.767340 3.862448 10.867772 42 H 2.460663 4.263949 4.383886 2.403019 12.141017 43 H 3.195717 4.598792 5.234753 3.415768 12.094564 36 37 38 39 40 36 H 0.000000 37 H 2.484234 0.000000 38 C 8.411342 7.116352 0.000000 39 N 7.625372 6.176673 1.263107 0.000000 40 N 9.639214 8.421069 1.371948 2.356556 0.000000 41 H 8.121471 6.628615 1.886508 1.002783 2.472954 42 H 10.376245 9.142886 2.035537 3.168219 0.993031 43 H 10.004578 8.724876 2.027904 2.587992 0.992923 41 42 43 41 H 0.000000 42 H 3.362611 0.000000 43 H 2.296099 1.662109 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.592751 -0.902372 0.269982 2 6 0 -5.833261 -1.291118 1.717196 3 8 0 -6.331276 0.250163 0.019005 4 7 0 -2.077460 -1.472909 -0.778265 5 6 0 -2.287195 0.723419 0.166303 6 6 0 -3.588497 0.524380 0.343857 7 7 0 -4.171249 -0.662787 -0.030571 8 6 0 -3.401416 -1.717510 -0.529660 9 1 0 -5.884700 -1.712751 -0.379670 10 1 0 -6.889429 -1.475537 1.872954 11 1 0 -5.278396 -2.192533 1.949141 12 1 0 -5.522086 -0.498476 2.389875 13 1 0 -6.313435 0.434045 -0.914357 14 6 0 -1.546487 -0.348023 -0.448589 15 8 0 -3.929096 -2.774960 -0.743256 16 7 0 -0.238344 -0.129450 -0.691732 17 8 0 -1.692033 1.901474 0.523867 18 1 0 0.265683 -0.823555 -1.196853 19 6 0 0.365343 1.098578 -0.397819 20 6 0 -0.385328 2.103384 0.193766 21 6 0 0.177666 3.331207 0.479274 22 6 0 1.700513 1.332537 -0.694031 23 6 0 1.507957 3.559451 0.168732 24 6 0 2.270935 2.562415 -0.416789 25 8 0 2.417631 0.333128 -1.284756 26 1 0 3.303690 2.721111 -0.663628 27 6 0 3.207250 -0.487210 -0.432389 28 6 0 4.568205 -0.673292 -1.090709 29 1 0 2.710944 -1.447355 -0.320150 30 1 0 3.310085 -0.032004 0.541247 31 7 0 5.412130 -1.647253 -0.424854 32 1 0 5.090344 0.270986 -1.108767 33 1 0 4.426579 -1.000123 -2.115085 34 1 0 5.052831 -2.579710 -0.442375 35 1 0 -4.228773 1.277681 0.749878 36 1 0 -0.434168 4.085624 0.936258 37 1 0 1.949895 4.514017 0.384769 38 6 0 6.012560 -1.315039 0.783921 39 7 0 5.893552 -0.156236 1.272236 40 7 0 6.720748 -2.362394 1.316610 41 1 0 6.479498 -0.020894 2.074684 42 1 0 7.127794 -3.015215 0.688716 43 1 0 7.283235 -2.171399 2.112239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4229713 0.0896865 0.0790505 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2147.8210428197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.96D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999187 0.040042 -0.004608 0.001221 Ang= 4.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64250754 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0015 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 0.003054447 -0.001061845 -0.000090660 2 6 -0.000632231 0.002749467 -0.001204223 3 8 -0.003054790 0.000389542 -0.004778275 4 7 0.000439272 0.000206684 0.001303924 5 6 -0.001195754 0.000751464 -0.000640326 6 6 0.004654183 -0.000687282 -0.003139249 7 7 -0.005053649 0.002638615 0.005907944 8 6 0.001693224 -0.005002485 -0.001978158 9 1 -0.001740297 -0.000729620 0.001076611 10 1 -0.000114785 -0.000017279 -0.000463775 11 1 -0.000037182 -0.000360924 0.000477913 12 1 -0.000256057 -0.000096927 -0.000444411 13 1 0.001382943 -0.000365237 0.002789977 14 6 0.000154669 0.002130608 -0.002056369 15 8 -0.000690687 0.002987222 -0.000466559 16 7 0.000537314 -0.001996023 0.002767910 17 8 -0.000706307 0.000280739 0.000051788 18 1 -0.000494568 0.000201129 -0.000234980 19 6 0.000419820 -0.000422050 -0.001382622 20 6 -0.000957562 0.000160759 0.000041476 21 6 0.000823046 -0.000273508 -0.000023717 22 6 0.001545897 0.001274673 -0.001789035 23 6 0.001588273 0.000775044 -0.001150239 24 6 -0.000158930 0.000024741 0.000499004 25 8 -0.000993282 -0.003108217 0.003212734 26 1 -0.000179627 0.000116223 0.000054146 27 6 -0.000007805 0.001012428 -0.000251032 28 6 -0.000064767 0.000478353 -0.000624425 29 1 0.000189251 -0.000313988 0.000606669 30 1 -0.000200856 0.000541056 -0.000778658 31 7 0.001058368 0.000584647 0.007561557 32 1 0.000162288 -0.000078999 -0.000590586 33 1 0.000093458 -0.000077462 0.000747134 34 1 -0.001219495 0.001174992 -0.001220123 35 1 0.000618940 -0.001331837 0.001546219 36 1 -0.000204748 -0.000027132 0.000117682 37 1 -0.000174801 -0.000057908 0.000168616 38 6 -0.006012439 -0.005532778 -0.007041747 39 7 -0.000206421 0.000052096 0.000073925 40 7 0.007766104 0.002888647 0.003377372 41 1 0.000895917 -0.000307504 0.000131476 42 1 -0.000742815 -0.000203361 -0.003873061 43 1 -0.001977556 0.000633239 0.001708154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007766104 RMS 0.002089642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005692533 RMS 0.001147153 Search for a local minimum. Step number 20 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -2.92D-03 DEPred=-2.46D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 5.0454D+00 1.4717D+00 Trust test= 1.19D+00 RLast= 4.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00262 0.00285 0.00592 0.00768 Eigenvalues --- 0.00919 0.00973 0.01040 0.01141 0.01237 Eigenvalues --- 0.01272 0.01470 0.01523 0.01629 0.01687 Eigenvalues --- 0.01802 0.01871 0.01895 0.01976 0.02055 Eigenvalues --- 0.02130 0.02137 0.02202 0.02318 0.02351 Eigenvalues --- 0.02444 0.02564 0.02705 0.02886 0.03138 Eigenvalues --- 0.04096 0.04440 0.05295 0.05361 0.05452 Eigenvalues --- 0.05554 0.05696 0.05759 0.05977 0.08388 Eigenvalues --- 0.08577 0.09620 0.11402 0.12961 0.13724 Eigenvalues --- 0.13851 0.14143 0.15553 0.15745 0.15893 Eigenvalues --- 0.15974 0.15998 0.16014 0.16022 0.16050 Eigenvalues --- 0.16106 0.16209 0.16543 0.18615 0.21559 Eigenvalues --- 0.21731 0.22035 0.22182 0.22651 0.23279 Eigenvalues --- 0.23543 0.23574 0.23779 0.24837 0.24917 Eigenvalues --- 0.24967 0.24988 0.25294 0.25477 0.25881 Eigenvalues --- 0.26149 0.27840 0.28647 0.30491 0.33153 Eigenvalues --- 0.33348 0.33551 0.33576 0.33617 0.33790 Eigenvalues --- 0.33811 0.34115 0.34409 0.35245 0.35504 Eigenvalues --- 0.36003 0.36960 0.37020 0.37416 0.38783 Eigenvalues --- 0.38904 0.38936 0.39058 0.39709 0.40147 Eigenvalues --- 0.40938 0.42164 0.42273 0.43021 0.43840 Eigenvalues --- 0.44366 0.44925 0.45479 0.46983 0.48790 Eigenvalues --- 0.49116 0.49678 0.50808 0.52947 0.56261 Eigenvalues --- 0.56814 0.57253 0.57711 0.58686 0.62950 Eigenvalues --- 0.69009 0.75840 0.88057 RFO step: Lambda=-1.66813342D-03 EMin= 2.49775388D-03 Quartic linear search produced a step of 0.39630. Iteration 1 RMS(Cart)= 0.17715044 RMS(Int)= 0.00749983 Iteration 2 RMS(Cart)= 0.02384987 RMS(Int)= 0.00026479 Iteration 3 RMS(Cart)= 0.00036252 RMS(Int)= 0.00023301 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00023301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 -0.00128 -0.00076 -0.00063 -0.00139 2.86664 R2 2.62988 0.00052 -0.00121 0.00237 0.00116 2.63104 R3 2.78271 -0.00215 0.00134 -0.00173 -0.00039 2.78233 R4 2.03880 -0.00190 0.00076 -0.00430 -0.00354 2.03526 R5 2.04733 -0.00020 -0.00027 -0.00056 -0.00083 2.04651 R6 2.04774 -0.00038 -0.00016 -0.00105 -0.00121 2.04653 R7 2.05069 -0.00015 -0.00065 -0.00110 -0.00174 2.04894 R8 1.79802 -0.00275 0.00100 -0.00512 -0.00412 1.79389 R9 2.58726 -0.00055 0.00051 -0.00035 0.00013 2.58740 R10 2.43180 -0.00056 -0.00161 0.00001 -0.00162 2.43017 R11 2.51023 0.00080 -0.00009 0.00181 0.00175 2.51198 R12 2.72195 0.00018 0.00238 0.00039 0.00277 2.72471 R13 2.58408 0.00055 0.00178 0.00175 0.00353 2.58761 R14 2.59737 -0.00500 -0.00372 -0.00909 -0.01279 2.58458 R15 2.01968 0.00176 -0.00040 0.00269 0.00229 2.02197 R16 2.64168 0.00063 -0.00099 -0.00021 -0.00119 2.64049 R17 2.26946 -0.00075 -0.00063 -0.00123 -0.00185 2.26760 R18 2.54807 -0.00280 -0.00013 -0.00482 -0.00495 2.54312 R19 1.88118 0.00014 0.00203 0.00033 0.00235 1.88353 R20 2.64486 -0.00139 -0.00321 -0.00158 -0.00480 2.64005 R21 2.57531 -0.00060 -0.00046 -0.00071 -0.00115 2.57416 R22 2.62060 -0.00067 -0.00417 0.00011 -0.00407 2.61654 R23 2.62200 -0.00123 -0.00206 -0.00031 -0.00237 2.61963 R24 2.60894 -0.00107 0.00187 -0.00107 0.00079 2.60972 R25 2.61726 0.00001 -0.00022 0.00009 -0.00013 2.61713 R26 2.02855 0.00016 0.00028 0.00028 0.00056 2.02911 R27 2.61496 -0.00060 -0.00358 0.00139 -0.00218 2.61278 R28 2.57865 -0.00398 -0.00005 -0.00806 -0.00811 2.57054 R29 2.61783 -0.00109 0.00288 -0.00123 0.00166 2.61949 R30 2.02930 0.00022 -0.00009 0.00058 0.00049 2.02980 R31 2.02888 0.00017 0.00040 0.00036 0.00075 2.02963 R32 2.68779 0.00062 0.00439 0.00075 0.00514 2.69293 R33 2.87848 -0.00034 -0.00125 -0.00045 -0.00171 2.87677 R34 2.05346 0.00017 0.00010 0.00001 0.00011 2.05357 R35 2.04034 -0.00057 -0.00005 -0.00107 -0.00112 2.03922 R36 2.74119 -0.00072 0.00043 -0.00291 -0.00248 2.73871 R37 2.03934 -0.00023 -0.00012 -0.00026 -0.00038 2.03896 R38 2.04948 -0.00066 -0.00016 -0.00158 -0.00175 2.04773 R39 1.88867 -0.00091 -0.00018 -0.00279 -0.00297 1.88570 R40 2.62667 -0.00569 -0.00045 -0.01490 -0.01535 2.61132 R41 2.38693 -0.00028 0.00085 -0.00027 0.00058 2.38750 R42 2.59261 0.00542 0.00259 0.01042 0.01300 2.60561 R43 1.89499 -0.00038 -0.00027 -0.00024 -0.00051 1.89448 R44 1.87656 0.00298 0.00001 0.00533 0.00534 1.88189 R45 1.87635 0.00222 0.00018 0.00417 0.00435 1.88070 A1 1.87549 0.00277 -0.00061 0.00921 0.00859 1.88408 A2 1.97064 -0.00329 0.00534 -0.00733 -0.00198 1.96866 A3 1.91655 0.00053 -0.00014 0.00414 0.00400 1.92056 A4 1.91849 -0.00077 -0.00218 -0.00240 -0.00459 1.91390 A5 1.94966 -0.00105 0.00072 -0.00352 -0.00285 1.94681 A6 1.83437 0.00165 -0.00305 -0.00061 -0.00367 1.83070 A7 1.91259 -0.00061 -0.00238 -0.00344 -0.00585 1.90674 A8 1.91350 0.00090 0.00440 0.00634 0.01076 1.92426 A9 1.93752 -0.00075 -0.00441 -0.00159 -0.00603 1.93149 A10 1.90372 -0.00009 -0.00007 -0.00124 -0.00129 1.90242 A11 1.89100 0.00054 0.00075 -0.00149 -0.00082 1.89018 A12 1.90509 0.00001 0.00174 0.00134 0.00310 1.90819 A13 1.90394 0.00178 0.00604 0.00718 0.01322 1.91716 A14 2.10442 0.00028 0.00038 0.00166 0.00189 2.10631 A15 2.03686 -0.00092 0.00057 -0.00303 -0.00252 2.03434 A16 2.11825 0.00040 -0.00196 0.00095 -0.00102 2.11723 A17 2.12780 0.00053 0.00155 0.00229 0.00377 2.13157 A18 2.10407 0.00028 -0.00055 0.00152 0.00096 2.10503 A19 2.13181 0.00091 -0.00030 0.00230 0.00199 2.13380 A20 2.04685 -0.00118 0.00087 -0.00357 -0.00271 2.04414 A21 2.08773 -0.00228 0.00473 0.00066 0.00518 2.09291 A22 2.07341 0.00061 -0.00518 -0.00191 -0.00733 2.06608 A23 2.11233 0.00170 0.00148 0.00515 0.00641 2.11874 A24 2.05168 -0.00135 0.00020 -0.00323 -0.00314 2.04854 A25 2.15305 -0.00244 0.00037 -0.00403 -0.00368 2.14936 A26 2.07816 0.00382 -0.00042 0.00753 0.00708 2.08524 A27 2.15007 0.00011 -0.00117 0.00080 -0.00045 2.14962 A28 2.08955 0.00067 0.00264 0.00190 0.00459 2.09415 A29 2.04350 -0.00078 -0.00136 -0.00273 -0.00411 2.03938 A30 2.05973 0.00008 0.00760 0.00241 0.00987 2.06960 A31 2.12095 0.00080 -0.00274 0.00191 -0.00102 2.11993 A32 2.09434 -0.00091 -0.00633 -0.00464 -0.01100 2.08335 A33 2.07331 -0.00067 -0.00219 -0.00159 -0.00384 2.06947 A34 2.08501 0.00064 0.00578 0.00133 0.00703 2.09204 A35 2.11552 -0.00077 -0.00833 -0.00212 -0.01041 2.10510 A36 2.08265 0.00013 0.00261 0.00080 0.00340 2.08604 A37 2.11182 -0.00054 -0.00149 -0.00174 -0.00326 2.10856 A38 2.06313 0.00055 0.00514 0.00117 0.00635 2.06948 A39 2.10816 -0.00002 -0.00369 0.00058 -0.00313 2.10502 A40 2.08504 -0.00044 0.00115 -0.00248 -0.00136 2.08369 A41 2.07217 0.00040 -0.00020 0.00219 0.00201 2.07418 A42 2.12596 0.00004 -0.00095 0.00029 -0.00065 2.12532 A43 2.09875 0.00040 0.00347 -0.00021 0.00323 2.10198 A44 2.06534 -0.00085 -0.02486 -0.00166 -0.02653 2.03881 A45 2.11887 0.00044 0.02154 0.00170 0.02324 2.14211 A46 2.10038 0.00062 0.00137 0.00373 0.00507 2.10546 A47 2.09055 -0.00043 -0.00072 -0.00226 -0.00299 2.08756 A48 2.09225 -0.00019 -0.00061 -0.00147 -0.00208 2.09016 A49 2.09131 -0.00069 -0.00475 -0.00240 -0.00715 2.08416 A50 2.07354 0.00048 0.00497 0.00256 0.00754 2.08108 A51 2.11834 0.00022 -0.00022 -0.00017 -0.00039 2.11795 A52 2.04288 0.00160 -0.01924 0.01306 -0.00618 2.03670 A53 1.88334 -0.00096 0.00454 -0.00461 -0.00008 1.88326 A54 1.89437 0.00026 -0.00733 0.00335 -0.00401 1.89037 A55 1.92850 0.00054 -0.00077 -0.00080 -0.00159 1.92691 A56 1.92280 0.00057 0.00413 0.00270 0.00684 1.92964 A57 1.93493 -0.00027 0.00069 -0.00074 -0.00006 1.93487 A58 1.89957 -0.00012 -0.00131 0.00020 -0.00115 1.89842 A59 1.98608 0.00008 -0.00145 -0.00121 -0.00266 1.98342 A60 1.90989 0.00024 0.00087 0.00178 0.00265 1.91254 A61 1.90536 -0.00035 0.00113 -0.00255 -0.00142 1.90394 A62 1.88988 -0.00006 -0.00123 0.00291 0.00168 1.89156 A63 1.88304 0.00016 0.00061 0.00116 0.00177 1.88482 A64 1.88711 -0.00008 0.00011 -0.00216 -0.00206 1.88505 A65 1.99241 -0.00009 0.00110 0.01605 0.01603 2.00844 A66 2.08292 0.00143 0.00010 0.01595 0.01506 2.09798 A67 1.97526 -0.00052 0.00438 0.01415 0.01740 1.99267 A68 2.11154 0.00144 -0.00375 0.00769 0.00382 2.11536 A69 1.95862 -0.00226 0.00231 -0.00588 -0.00370 1.95492 A70 2.21292 0.00084 0.00186 -0.00176 -0.00002 2.21290 A71 1.95857 -0.00063 -0.00142 -0.00228 -0.00370 1.95488 A72 2.05777 -0.00294 -0.00002 -0.02816 -0.02946 2.02831 A73 2.04507 -0.00109 -0.00067 -0.01842 -0.02037 2.02470 A74 1.98331 0.00210 -0.00605 -0.00159 -0.00937 1.97394 D1 1.04513 0.00055 0.00823 0.01426 0.02253 1.06765 D2 3.13400 0.00062 0.00940 0.01451 0.02391 -3.12527 D3 -1.04296 0.00074 0.01167 0.01933 0.03098 -1.01197 D4 -3.11962 -0.00058 0.00841 0.01299 0.02142 -3.09820 D5 -1.03075 -0.00050 0.00958 0.01323 0.02281 -1.00794 D6 1.07547 -0.00038 0.01185 0.01806 0.02988 1.10536 D7 -1.07885 -0.00021 0.00781 0.01041 0.01824 -1.06061 D8 1.01003 -0.00013 0.00898 0.01066 0.01963 1.02965 D9 3.11625 -0.00001 0.01125 0.01548 0.02670 -3.14024 D10 -2.98025 -0.00088 0.00631 0.04993 0.05624 -2.92401 D11 1.15215 0.00186 0.00148 0.05452 0.05601 1.20816 D12 -0.87707 0.00094 0.00617 0.05888 0.06505 -0.81202 D13 -1.36488 -0.00051 -0.01507 -0.01873 -0.03377 -1.39865 D14 1.62897 -0.00008 -0.00759 0.01120 0.00358 1.63255 D15 0.72902 0.00030 -0.01383 -0.01356 -0.02736 0.70167 D16 -2.56031 0.00073 -0.00635 0.01638 0.00999 -2.55032 D17 2.82952 -0.00040 -0.01591 -0.01934 -0.03521 2.79431 D18 -0.45981 0.00003 -0.00843 0.01059 0.00214 -0.45768 D19 0.10577 -0.00085 -0.01069 -0.01879 -0.02939 0.07638 D20 -3.06221 0.00084 -0.00553 -0.00664 -0.01212 -3.07433 D21 -0.02191 0.00019 0.00826 -0.00114 0.00706 -0.01485 D22 3.13229 0.00018 0.00182 0.00211 0.00389 3.13618 D23 0.01698 -0.00018 -0.00416 -0.00491 -0.00908 0.00790 D24 -3.09121 -0.00048 -0.00511 -0.01399 -0.01906 -3.11027 D25 3.13333 0.00008 0.00139 0.00431 0.00556 3.13889 D26 0.02513 -0.00022 0.00044 -0.00477 -0.00442 0.02072 D27 -0.04233 0.00027 -0.00060 0.01341 0.01285 -0.02947 D28 3.08697 0.00029 0.00574 0.01027 0.01599 3.10295 D29 3.12466 0.00001 -0.00610 0.00415 -0.00184 3.12282 D30 -0.02923 0.00003 0.00024 0.00102 0.00129 -0.02794 D31 -3.02477 -0.00016 -0.00018 -0.00540 -0.00554 -3.03031 D32 0.09025 0.00010 0.00563 0.00423 0.00983 0.10008 D33 3.05932 0.00004 0.00852 0.01543 0.02414 3.08346 D34 0.06884 -0.00030 0.00151 -0.01457 -0.01316 0.05568 D35 -0.11409 0.00036 0.00941 0.02418 0.03371 -0.08038 D36 -3.10457 0.00002 0.00240 -0.00582 -0.00359 -3.10817 D37 -3.12219 0.00073 -0.00202 -0.00325 -0.00515 -3.12734 D38 0.04462 -0.00080 -0.00698 -0.01468 -0.02160 0.02303 D39 -0.13049 0.00082 0.00588 0.02672 0.03264 -0.09785 D40 3.03632 -0.00071 0.00092 0.01529 0.01619 3.05251 D41 0.09191 0.00013 0.01052 -0.00924 0.00158 0.09349 D42 3.09644 -0.00018 -0.00400 -0.01228 -0.01620 3.08025 D43 -3.03783 0.00011 0.00447 -0.00621 -0.00141 -3.03925 D44 -0.03330 -0.00020 -0.01005 -0.00926 -0.01919 -0.05249 D45 0.03404 0.00021 0.01390 0.01226 0.02621 0.06025 D46 -3.10145 0.00024 0.00861 0.01023 0.01891 -3.08254 D47 3.03590 -0.00002 -0.00011 0.00971 0.00992 3.04582 D48 -0.09959 0.00001 -0.00540 0.00769 0.00262 -0.09697 D49 -0.08945 -0.00005 -0.00168 -0.00116 -0.00290 -0.09235 D50 3.06597 -0.00001 0.00236 -0.00251 -0.00012 3.06585 D51 0.02928 -0.00001 -0.00762 -0.00660 -0.01423 0.01505 D52 -3.12649 -0.00005 -0.01175 -0.00522 -0.01699 3.13971 D53 -3.11830 -0.00004 -0.00256 -0.00463 -0.00705 -3.12535 D54 0.00911 -0.00008 -0.00669 -0.00324 -0.00982 -0.00070 D55 3.12123 -0.00007 0.01206 0.00487 0.01685 3.13808 D56 0.00204 0.00014 0.00578 0.01321 0.01910 0.02113 D57 -0.01426 -0.00004 0.00675 0.00285 0.00956 -0.00470 D58 -3.13346 0.00017 0.00047 0.01119 0.01181 -3.12165 D59 3.12891 0.00004 -0.00296 0.00230 -0.00077 3.12814 D60 -0.01517 0.00001 -0.00270 0.00300 0.00023 -0.01494 D61 0.00111 0.00009 0.00107 0.00097 0.00200 0.00311 D62 3.14022 0.00006 0.00133 0.00167 0.00300 -3.13997 D63 -0.00628 0.00002 0.00445 0.00170 0.00612 -0.00016 D64 3.13706 -0.00002 -0.00036 0.00215 0.00181 3.13888 D65 3.13787 0.00005 0.00418 0.00097 0.00509 -3.14022 D66 -0.00197 0.00000 -0.00063 0.00142 0.00078 -0.00119 D67 0.00921 0.00015 -0.00141 -0.00022 -0.00162 0.00759 D68 -3.13216 0.00005 -0.00028 -0.00348 -0.00376 -3.13592 D69 3.12771 -0.00008 0.00404 -0.00887 -0.00467 3.12304 D70 -0.01366 -0.00018 0.00518 -0.01212 -0.00681 -0.02047 D71 -1.68997 -0.00203 -0.11713 -0.05247 -0.16964 -1.85961 D72 1.47430 -0.00182 -0.12309 -0.04400 -0.16705 1.30724 D73 0.00115 -0.00014 -0.00429 -0.00207 -0.00630 -0.00516 D74 -3.14068 -0.00004 -0.00547 0.00127 -0.00411 3.13840 D75 3.14099 -0.00009 0.00053 -0.00252 -0.00199 3.13900 D76 -0.00084 0.00001 -0.00064 0.00082 0.00020 -0.00064 D77 -2.36800 -0.00060 0.01943 -0.05843 -0.03902 -2.40702 D78 1.83169 -0.00088 0.01598 -0.06092 -0.04490 1.78679 D79 -0.24995 -0.00121 0.02267 -0.06275 -0.04011 -0.29006 D80 -2.99453 -0.00011 0.00120 -0.02857 -0.02737 -3.02190 D81 1.17211 -0.00026 0.00313 -0.03278 -0.02966 1.14245 D82 -0.89004 -0.00010 0.00183 -0.02971 -0.02788 -0.91792 D83 -0.92916 -0.00004 -0.00265 -0.02573 -0.02838 -0.95754 D84 -3.04570 -0.00019 -0.00072 -0.02995 -0.03066 -3.07637 D85 1.17533 -0.00003 -0.00201 -0.02688 -0.02889 1.14645 D86 1.17461 0.00001 -0.00115 -0.02418 -0.02533 1.14928 D87 -0.94193 -0.00014 0.00078 -0.02840 -0.02761 -0.96955 D88 -3.00408 0.00002 -0.00051 -0.02532 -0.02584 -3.02992 D89 1.11865 0.00034 -0.00196 0.05183 0.04997 1.16863 D90 -1.29553 -0.00051 -0.01107 -0.01525 -0.02643 -1.32197 D91 -3.03688 0.00066 -0.00271 0.05541 0.05281 -2.98407 D92 0.83212 -0.00019 -0.01181 -0.01167 -0.02360 0.80852 D93 -0.99832 0.00062 -0.00290 0.05502 0.05223 -0.94609 D94 2.87068 -0.00023 -0.01201 -0.01206 -0.02418 2.84650 D95 -0.06831 0.00060 0.00937 -0.00842 0.00109 -0.06723 D96 3.08774 -0.00059 -0.00408 -0.01198 -0.01589 3.07186 D97 -2.48915 -0.00040 0.00163 -0.07561 -0.07415 -2.56330 D98 0.66691 -0.00159 -0.01183 -0.07917 -0.09113 0.57578 D99 -3.00173 -0.00139 -0.01110 -0.01619 -0.02729 -3.02902 D100 0.12314 -0.00004 0.00443 -0.01209 -0.00766 0.11548 D101 0.52753 0.00187 0.00008 0.05499 0.05456 0.58210 D102 2.99580 -0.00021 -0.01249 -0.01736 -0.02931 2.96649 D103 -2.59857 0.00059 -0.01414 0.05108 0.03640 -2.56217 D104 -0.13031 -0.00149 -0.02671 -0.02126 -0.04747 -0.17778 Item Value Threshold Converged? Maximum Force 0.005693 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.917182 0.001800 NO RMS Displacement 0.194440 0.001200 NO Predicted change in Energy=-1.261355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.689474 -6.285590 2.243712 2 6 0 7.381413 -5.962377 3.554409 3 8 0 5.933927 -7.439998 2.430650 4 7 0 5.528685 -3.242718 0.473358 5 6 0 3.797208 -4.023369 1.940994 6 6 0 4.569094 -5.041826 2.306953 7 7 0 5.819304 -5.194789 1.773864 8 6 0 6.350618 -4.258003 0.883615 9 1 0 7.419785 -6.413095 1.462466 10 1 0 8.037351 -6.781094 3.823217 11 1 0 7.968800 -5.057965 3.455159 12 1 0 6.655003 -5.833187 4.348916 13 1 0 5.645235 -7.775699 1.590943 14 6 0 4.345639 -3.118107 0.961875 15 8 0 7.484136 -4.376933 0.508240 16 7 0 3.551788 -2.111237 0.553116 17 8 0 2.542184 -3.858228 2.463136 18 1 0 3.869899 -1.523272 -0.186178 19 6 0 2.236748 -1.988562 1.008511 20 6 0 1.749200 -2.874386 1.954428 21 6 0 0.452484 -2.765898 2.416960 22 6 0 1.412276 -0.985406 0.523122 23 6 0 -0.363420 -1.761707 1.923074 24 6 0 0.110113 -0.869943 0.973335 25 8 0 1.939721 -0.161077 -0.421665 26 1 0 -0.513485 -0.088757 0.580363 27 6 0 2.272378 1.160363 -0.004692 28 6 0 1.829334 2.121763 -1.098713 29 1 0 3.348549 1.212972 0.136772 30 1 0 1.787385 1.392970 0.930806 31 7 0 2.249281 3.490617 -0.874559 32 1 0 0.753628 2.105064 -1.180914 33 1 0 2.242740 1.795648 -2.045795 34 1 0 3.234042 3.644245 -0.923382 35 1 0 4.242605 -5.783615 3.005529 36 1 0 0.104278 -3.467148 3.151776 37 1 0 -1.373376 -1.675595 2.278480 38 6 0 1.600414 4.272340 0.062132 39 7 0 0.590404 3.841889 0.687272 40 7 0 2.190915 5.510672 0.200008 41 1 0 0.167896 4.553115 1.253557 42 1 0 2.593905 5.899962 -0.623265 43 1 0 1.686442 6.176960 0.740414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516962 0.000000 3 O 1.392284 2.354021 0.000000 4 N 3.706839 4.507995 4.648911 0.000000 5 C 3.684357 4.382851 4.059395 2.400289 0.000000 6 C 2.459057 3.211339 2.762119 2.742202 1.329281 7 N 1.472345 2.489923 2.342109 2.363547 2.342868 8 C 2.464913 3.331751 3.562589 1.369193 2.773628 9 H 1.077013 2.140291 2.049313 3.821765 4.366102 10 H 2.134744 1.082964 2.607257 5.480426 5.396910 11 H 2.147404 1.082975 3.296120 4.259157 4.556892 12 H 2.153542 1.084253 2.604139 4.795735 4.152171 13 H 1.933123 3.187107 0.949287 4.670171 4.197347 14 C 4.143624 4.901737 4.833085 1.285992 1.441857 15 O 2.699319 3.435597 3.934613 2.260851 3.971301 16 N 5.488935 6.205245 6.131510 2.279196 2.375434 17 O 4.810431 5.388549 4.932956 3.641052 1.369303 18 H 6.044340 6.784421 6.790851 2.478518 3.283387 19 C 6.310067 6.981431 6.738678 3.563166 2.728553 20 C 6.010516 6.619475 6.211566 4.075997 2.348335 21 C 7.163679 7.715007 7.203723 5.456442 3.604851 22 C 7.674712 8.342034 8.108376 4.694972 4.114302 23 C 8.385204 8.960431 8.494540 6.245957 4.735637 24 C 8.615746 9.244816 8.899787 5.936410 4.947234 25 O 8.195978 8.892483 8.779071 4.814379 4.893845 26 H 9.646248 10.279775 9.951555 6.816652 5.992876 27 C 8.944734 9.460595 9.659402 5.497198 5.742985 28 C 10.270168 10.854973 10.987783 6.703302 7.132671 29 H 8.475223 8.912343 9.317722 4.971866 5.556597 30 H 9.204047 9.606121 9.872419 5.974628 5.864861 31 N 11.180929 11.632439 11.999141 7.609808 8.172112 32 H 10.833531 11.464485 11.444960 7.357755 7.521129 33 H 10.172498 10.860718 10.906906 6.521403 7.223006 34 H 10.980534 11.381497 11.891147 7.392329 8.204518 35 H 2.611419 3.191448 2.436116 3.810781 2.104776 36 H 7.220319 7.703569 7.091430 6.053800 3.925953 37 H 9.287778 9.831115 9.308501 7.304300 5.688662 38 C 11.921733 12.262356 12.710943 8.489789 8.784920 39 N 11.924219 12.266291 12.604507 8.638520 8.585901 40 N 12.789275 13.031658 13.664032 9.372154 9.823907 41 H 12.688141 12.957790 13.359170 9.493249 9.338123 42 H 13.171216 13.456904 14.086756 9.664580 10.319683 43 H 13.513156 13.700903 14.363829 10.176664 10.485391 6 7 8 9 10 6 C 0.000000 7 N 1.367701 0.000000 8 C 2.411244 1.397285 0.000000 9 H 3.274137 2.035382 2.474390 0.000000 10 H 4.165684 3.411151 4.225201 2.467784 0.000000 11 H 3.588403 2.732363 3.141861 2.471563 1.763332 12 H 3.024381 2.781518 3.818661 3.041839 1.756638 13 H 3.024039 2.593233 3.656783 2.241032 3.419723 14 C 2.357936 2.672756 2.307689 4.534083 5.935781 15 O 3.489258 2.245520 1.199964 2.249588 4.132205 16 N 3.563594 4.017480 3.542779 5.856134 7.254061 17 O 2.352374 3.605691 4.142328 5.596399 6.371015 18 H 4.368615 4.595865 3.844110 6.263393 7.815856 19 C 4.055640 4.868302 4.699989 6.829820 8.033551 20 C 3.574056 4.688563 4.922813 6.702240 7.635155 21 C 4.705149 5.925862 6.274194 7.921893 8.696527 22 C 5.440781 6.221347 5.935240 8.150604 9.400652 23 C 5.936012 7.073499 7.238113 9.078868 9.968839 24 C 6.250252 7.206941 7.101472 9.186789 10.290998 25 O 6.179051 6.723821 6.159917 8.524599 9.951118 26 H 7.303877 8.221935 8.036821 10.183915 11.332268 27 C 7.006122 7.492122 6.839578 9.273921 10.533497 28 C 8.391773 8.814958 8.066787 10.519343 11.917455 29 H 6.732155 7.060035 6.285042 8.745817 9.973958 30 H 7.144108 7.769535 7.263526 9.640603 10.688472 31 N 9.397135 9.756818 8.941659 11.413997 12.691687 32 H 8.820489 9.363740 8.722224 11.134816 12.532269 33 H 8.432638 8.731999 7.880533 10.319552 11.898880 34 H 9.362973 9.596210 8.684689 11.151808 12.421340 35 H 1.069979 2.085592 3.357638 3.587723 4.007952 36 H 4.809150 6.127390 6.692293 8.065297 8.623615 37 H 6.829735 8.023342 8.262843 10.021451 10.817307 38 C 10.030252 10.505027 9.798267 12.247634 13.332604 39 N 9.867813 10.496839 9.941171 12.345285 13.346871 40 N 11.020443 11.412674 10.639430 13.080944 14.085311 41 H 10.608632 11.279661 10.770270 13.148814 14.035519 42 H 11.498273 11.800124 10.934708 13.388457 14.498673 43 H 11.688664 12.143527 11.430814 13.852872 14.756317 11 12 13 14 15 11 H 0.000000 12 H 1.768003 0.000000 13 H 4.032410 3.521278 0.000000 14 C 4.806955 4.916998 4.876253 0.000000 15 O 3.063175 4.190338 4.013155 3.411831 0.000000 16 N 6.051037 6.155562 6.127458 1.345760 4.538584 17 O 5.645498 4.936791 5.073088 2.460491 5.339810 18 H 6.523372 6.848303 6.738161 2.021844 4.657070 19 C 6.947212 6.742435 6.741511 2.392795 5.787026 20 C 6.760447 6.209265 6.271689 2.790351 6.102344 21 C 7.926313 7.184146 7.262581 4.171088 7.462089 22 C 8.256548 8.100856 8.072563 3.653154 6.954866 23 C 9.090572 8.468761 8.507781 4.993893 8.391978 24 C 9.244346 8.880536 8.871780 4.795211 8.178722 25 O 8.680960 8.784370 8.704246 4.055447 7.026998 26 H 10.242394 9.929133 9.901524 5.738780 9.074998 27 C 9.115229 9.331186 9.683771 4.851594 7.621493 28 C 10.487101 10.781696 10.943267 6.167175 8.763112 29 H 8.466585 8.850036 9.390718 4.520312 6.963340 30 H 9.284223 9.359194 9.969116 5.186081 8.119317 31 N 11.159643 11.559775 12.022524 7.172339 9.550612 32 H 11.174116 11.332302 11.368398 6.691457 9.495749 33 H 10.489055 10.888504 10.789510 6.132964 8.490941 34 H 10.831344 11.371975 11.939464 7.107689 9.189784 35 H 3.822730 2.761667 2.817236 3.360368 4.326977 36 H 8.029536 7.067056 7.190412 4.786089 7.891660 37 H 10.005062 9.275082 9.324424 6.043296 9.427964 38 C 11.795065 12.084993 12.800511 7.935018 10.470297 39 N 11.887360 11.991417 12.701822 7.913200 10.728682 40 N 12.477021 12.877292 13.798358 8.926315 11.219533 41 H 12.572749 12.630877 13.494989 8.739923 11.568432 42 H 12.868536 13.374673 14.185804 9.322382 11.437186 43 H 13.155280 13.488940 14.528322 9.670504 12.043746 16 17 18 19 20 16 N 0.000000 17 O 2.778391 0.000000 18 H 0.996721 3.772760 0.000000 19 C 1.397056 2.388489 2.076285 0.000000 20 C 2.407363 1.362187 3.302283 1.384611 0.000000 21 C 3.675348 2.358424 4.472043 2.402410 1.381006 22 C 2.417831 3.646019 2.613870 1.386246 2.393826 23 C 4.162669 3.623479 4.735693 2.765639 2.387928 24 C 3.682733 4.130899 3.988396 2.403148 2.768924 25 O 2.711472 4.727998 2.374156 2.339515 3.611670 26 H 4.540662 5.204888 4.675412 3.369918 3.842854 27 C 3.556881 5.599038 3.128403 3.308108 4.515647 28 C 4.859390 6.996801 4.275852 4.636933 5.855732 29 H 3.356339 5.637310 2.804128 3.499407 4.750609 30 H 3.941475 5.522032 3.753529 3.412143 4.388574 31 N 5.925838 8.076604 5.314072 5.793748 6.983303 32 H 5.349182 7.213798 4.885229 4.873499 5.967952 33 H 4.871519 7.237849 4.137759 4.863031 6.168840 34 H 5.950343 8.260405 5.258424 6.037824 7.278674 35 H 4.469667 2.625403 5.336331 4.734340 3.973097 36 H 4.525136 2.563309 5.394488 3.365595 2.119145 37 H 5.236785 4.486602 5.795661 3.839761 3.360445 38 C 6.693204 8.529824 6.229072 6.363918 7.394499 39 N 6.650376 8.139714 6.348461 6.066943 6.932304 40 N 7.750494 9.644762 7.241857 7.542830 8.578012 41 H 7.506992 8.823322 7.259487 6.865401 7.626238 42 H 8.153571 10.234785 7.544774 8.063440 9.184074 43 H 8.497576 10.217880 8.057272 8.188434 9.132614 21 22 23 24 25 21 C 0.000000 22 C 2.770915 0.000000 23 C 1.384926 2.390734 0.000000 24 C 2.407471 1.382625 1.386176 0.000000 25 O 4.129740 1.360272 3.655719 2.407484 0.000000 26 H 3.387221 2.125044 2.150385 1.074036 2.650945 27 C 4.959026 2.371221 4.382033 3.123151 1.425037 28 C 6.176156 3.529700 5.387088 4.024849 2.383681 29 H 5.423822 2.954875 5.081172 3.940284 2.045643 30 H 4.613761 2.442045 3.944940 2.817060 2.065779 31 N 7.294282 4.763284 6.499221 5.196656 3.692670 32 H 6.063138 3.590064 5.082761 3.729017 2.668083 33 H 6.627888 3.875986 5.932856 4.557260 2.560936 34 H 7.744990 5.181204 7.090019 5.808129 4.050613 35 H 4.880374 6.098846 6.209905 6.734351 6.975806 36 H 1.073757 3.844441 2.153364 3.389855 5.202734 37 H 2.131127 3.364150 1.074123 2.133828 4.534442 38 C 7.509977 5.281269 6.612827 5.430872 4.472625 39 N 6.831814 4.899510 5.816982 4.744879 4.367394 40 N 8.742918 6.550550 7.898170 6.755740 5.711244 41 H 7.416363 5.723393 6.372404 5.430600 5.307479 42 H 9.430046 7.079459 8.598302 7.385795 6.099573 43 H 9.181947 7.170904 8.283904 7.224812 6.448666 26 27 28 29 30 26 H 0.000000 27 C 3.108637 0.000000 28 C 3.632423 1.522321 0.000000 29 H 4.099583 1.086703 2.158782 0.000000 30 H 2.759045 1.079111 2.156814 1.760716 0.000000 31 N 4.749905 2.487426 1.449263 2.723757 2.805854 32 H 3.085534 2.140692 1.078972 3.043968 2.456643 33 H 4.247878 2.137889 1.083614 2.515139 3.038034 34 H 5.499137 2.817527 2.078917 2.654831 3.255621 35 H 7.805975 7.820618 9.228417 7.614548 7.863584 36 H 4.290375 6.006480 7.230381 6.443529 5.602348 37 H 2.478118 5.152384 6.006889 5.935260 4.606814 38 C 4.874044 3.184400 2.454577 3.524384 3.013358 39 N 4.084113 3.240129 2.771917 3.849886 2.736655 40 N 6.229932 4.355884 3.647207 4.451331 4.201473 41 H 4.739667 4.186025 3.768955 4.745558 3.565590 42 H 6.853419 4.790596 3.883994 4.807809 4.835141 43 H 6.642628 5.105365 4.455046 5.269551 4.788841 31 32 33 34 35 31 N 0.000000 32 H 2.061696 0.000000 33 H 2.060281 1.749632 0.000000 34 H 0.997868 2.930504 2.379034 0.000000 35 H 10.248894 9.588041 9.325265 10.263435 0.000000 36 H 8.320031 7.088258 7.699662 8.773497 4.744804 37 H 7.053726 5.548418 6.620060 7.731813 6.995976 38 C 1.381850 2.638048 3.315108 2.008601 10.805878 39 N 2.305337 2.556037 3.793016 3.101949 10.552878 40 N 2.288826 3.945999 4.341396 2.415298 11.816992 41 H 3.160687 3.501812 4.774340 3.868638 11.248140 42 H 2.446806 4.254274 4.358016 2.363917 12.344729 43 H 3.184551 4.598042 5.221908 3.402635 12.438653 36 37 38 39 40 36 H 0.000000 37 H 2.481082 0.000000 38 C 8.466640 7.009534 0.000000 39 N 7.728656 6.068856 1.263412 0.000000 40 N 9.678235 8.286534 1.378828 2.363027 0.000000 41 H 8.242081 6.497908 1.884261 1.002514 2.473760 42 H 10.401535 9.030422 2.026313 3.157085 0.995855 43 H 10.066117 8.566841 2.023622 2.580054 0.995224 41 42 43 41 H 0.000000 42 H 3.349922 0.000000 43 H 2.281704 1.661276 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.674766 -0.822611 0.237645 2 6 0 -5.985649 -1.136823 1.688781 3 8 0 -6.366611 0.334979 -0.108461 4 7 0 -2.143388 -1.535724 -0.634993 5 6 0 -2.333945 0.727858 0.140424 6 6 0 -3.643716 0.562459 0.295767 7 7 0 -4.235809 -0.632129 -0.009177 8 6 0 -3.482552 -1.731932 -0.428037 9 1 0 -5.955363 -1.653076 -0.388094 10 1 0 -7.049434 -1.308522 1.796911 11 1 0 -5.451426 -2.024987 2.002795 12 1 0 -5.708151 -0.306236 2.328096 13 1 0 -6.349300 0.451285 -1.050438 14 6 0 -1.597179 -0.402586 -0.367733 15 8 0 -4.024877 -2.788755 -0.598100 16 7 0 -0.278436 -0.227079 -0.570677 17 8 0 -1.726836 1.918529 0.438266 18 1 0 0.239115 -0.960602 -1.003734 19 6 0 0.333346 1.011092 -0.359913 20 6 0 -0.407495 2.070782 0.135423 21 6 0 0.182155 3.300709 0.351684 22 6 0 1.678896 1.190605 -0.640889 23 6 0 1.526461 3.469719 0.064809 24 6 0 2.279642 2.418728 -0.434811 25 8 0 2.348104 0.120185 -1.147546 26 1 0 3.322167 2.537802 -0.663976 27 6 0 3.251316 -0.544757 -0.268461 28 6 0 4.513740 -0.871382 -1.053994 29 1 0 2.775414 -1.455524 0.085015 30 1 0 3.478411 0.080639 0.581120 31 7 0 5.458377 -1.690777 -0.321453 32 1 0 5.008081 0.043789 -1.340818 33 1 0 4.240940 -1.402366 -1.958348 34 1 0 5.151378 -2.620507 -0.128856 35 1 0 -4.281911 1.349475 0.639526 36 1 0 -0.418645 4.102408 0.738041 37 1 0 1.988124 4.425520 0.229288 38 6 0 6.234843 -1.133172 0.676388 39 7 0 6.193532 0.105276 0.922862 40 7 0 7.006740 -2.077738 1.319143 41 1 0 6.883070 0.377154 1.597884 42 1 0 7.331303 -2.835153 0.759939 43 1 0 7.700296 -1.725535 1.939953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4570100 0.0865865 0.0767176 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2144.1303895792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999626 0.027218 -0.002440 -0.000715 Ang= 3.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64405015 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0014 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 0.000485757 -0.001034833 -0.002402865 2 6 -0.001291048 0.000114107 -0.000689944 3 8 -0.000719290 0.000323682 0.000324129 4 7 0.001281620 -0.000143404 -0.000194716 5 6 -0.000283727 0.000525703 -0.000142541 6 6 -0.000102597 0.000016037 -0.000278313 7 7 0.001263425 0.001035386 0.002111806 8 6 -0.001441359 -0.000334808 -0.000186027 9 1 -0.000145682 -0.000842542 0.000720567 10 1 0.000231996 -0.000184178 0.000183442 11 1 -0.000383180 -0.000095619 -0.000511374 12 1 -0.000396970 0.000434659 0.000350904 13 1 0.001017744 0.000400041 0.000394791 14 6 -0.001282382 -0.000288335 0.000226662 15 8 0.001072423 0.000815094 -0.000700885 16 7 0.001070363 -0.000485979 0.000081062 17 8 -0.000080479 0.000273585 -0.000015793 18 1 -0.000135109 -0.001037241 0.000744470 19 6 -0.000847645 0.000085589 -0.000210152 20 6 -0.000657864 -0.000326062 0.000376361 21 6 0.000917258 -0.000500777 -0.000016518 22 6 0.003107873 -0.002168107 -0.001253992 23 6 0.000586599 0.000870961 -0.000935366 24 6 -0.000596837 -0.000233425 0.000836034 25 8 -0.002601916 0.004048181 0.002277224 26 1 -0.000076038 0.000058274 0.000088814 27 6 0.000063996 -0.000651191 -0.001143505 28 6 0.000599322 0.000570665 -0.000512542 29 1 -0.000119420 0.000214310 0.000361208 30 1 -0.000373546 0.000643701 -0.000463907 31 7 -0.000697932 -0.000483257 0.002995698 32 1 0.000098389 -0.000133711 -0.000088478 33 1 0.000087330 0.000000344 -0.000039649 34 1 -0.000625534 0.000522312 -0.000536373 35 1 0.000257168 -0.000770293 0.000493055 36 1 -0.000111466 0.000140472 -0.000040893 37 1 -0.000092837 -0.000027623 0.000022345 38 6 -0.002138162 -0.003915247 -0.003231854 39 7 0.000369689 -0.000000811 -0.000085772 40 7 0.003987882 0.002382956 0.002474692 41 1 0.000126536 -0.000208516 -0.000008728 42 1 -0.000571199 0.000242555 -0.001432668 43 1 -0.000853150 0.000147341 0.000059592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048181 RMS 0.001110016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004526186 RMS 0.000849495 Search for a local minimum. Step number 21 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 DE= -1.54D-03 DEPred=-1.26D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D+00 1.1039D+00 Trust test= 1.22D+00 RLast= 3.68D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00263 0.00278 0.00562 0.00673 Eigenvalues --- 0.00912 0.00951 0.01044 0.01141 0.01223 Eigenvalues --- 0.01274 0.01346 0.01472 0.01613 0.01662 Eigenvalues --- 0.01747 0.01852 0.01867 0.01973 0.02054 Eigenvalues --- 0.02129 0.02140 0.02201 0.02317 0.02352 Eigenvalues --- 0.02441 0.02560 0.02706 0.02754 0.03155 Eigenvalues --- 0.04132 0.04477 0.05287 0.05368 0.05461 Eigenvalues --- 0.05549 0.05708 0.05723 0.05971 0.08358 Eigenvalues --- 0.08698 0.09597 0.11437 0.12957 0.13847 Eigenvalues --- 0.14014 0.14185 0.15581 0.15743 0.15922 Eigenvalues --- 0.15965 0.15998 0.16016 0.16029 0.16071 Eigenvalues --- 0.16108 0.16203 0.16735 0.18889 0.21228 Eigenvalues --- 0.21672 0.22117 0.22166 0.22570 0.23303 Eigenvalues --- 0.23562 0.23745 0.24010 0.24791 0.24921 Eigenvalues --- 0.24974 0.24984 0.25344 0.25785 0.25889 Eigenvalues --- 0.26281 0.27848 0.28647 0.30493 0.33240 Eigenvalues --- 0.33453 0.33547 0.33587 0.33657 0.33795 Eigenvalues --- 0.33936 0.34098 0.34460 0.35316 0.35671 Eigenvalues --- 0.35914 0.36973 0.37332 0.37457 0.38781 Eigenvalues --- 0.38885 0.38933 0.39048 0.39283 0.39817 Eigenvalues --- 0.40360 0.42271 0.42438 0.43230 0.43553 Eigenvalues --- 0.44268 0.45169 0.45627 0.46966 0.48589 Eigenvalues --- 0.49019 0.49541 0.50226 0.51990 0.56507 Eigenvalues --- 0.56870 0.57291 0.57762 0.58716 0.65868 Eigenvalues --- 0.69888 0.75830 0.89497 RFO step: Lambda=-1.12817280D-03 EMin= 2.42122940D-03 Quartic linear search produced a step of 0.52079. Iteration 1 RMS(Cart)= 0.20349096 RMS(Int)= 0.00998974 Iteration 2 RMS(Cart)= 0.05695251 RMS(Int)= 0.00076103 Iteration 3 RMS(Cart)= 0.00179576 RMS(Int)= 0.00035880 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00035880 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86664 -0.00136 -0.00072 -0.00333 -0.00405 2.86259 R2 2.63104 -0.00067 0.00060 -0.00456 -0.00396 2.62708 R3 2.78233 -0.00057 -0.00020 0.00205 0.00185 2.78418 R4 2.03526 -0.00052 -0.00184 0.00037 -0.00147 2.03379 R5 2.04651 0.00033 -0.00043 0.00079 0.00036 2.04686 R6 2.04653 -0.00024 -0.00063 -0.00095 -0.00158 2.04495 R7 2.04894 0.00057 -0.00091 0.00069 -0.00022 2.04872 R8 1.79389 -0.00080 -0.00215 -0.00126 -0.00341 1.79048 R9 2.58740 -0.00032 0.00007 0.00023 0.00029 2.58769 R10 2.43017 0.00102 -0.00085 0.00118 0.00032 2.43049 R11 2.51198 0.00027 0.00091 0.00066 0.00159 2.51356 R12 2.72471 -0.00065 0.00144 -0.00138 0.00006 2.72478 R13 2.58761 -0.00042 0.00184 -0.00030 0.00154 2.58914 R14 2.58458 0.00005 -0.00666 0.00116 -0.00548 2.57910 R15 2.02197 0.00078 0.00119 0.00047 0.00166 2.02363 R16 2.64049 0.00070 -0.00062 -0.00201 -0.00263 2.63786 R17 2.26760 0.00115 -0.00097 -0.00027 -0.00123 2.26637 R18 2.54312 -0.00028 -0.00258 -0.00036 -0.00294 2.54017 R19 1.88353 -0.00121 0.00123 -0.00065 0.00058 1.88411 R20 2.64005 0.00086 -0.00250 0.00058 -0.00193 2.63812 R21 2.57416 -0.00028 -0.00060 -0.00013 -0.00072 2.57344 R22 2.61654 0.00088 -0.00212 0.00158 -0.00055 2.61599 R23 2.61963 0.00169 -0.00123 -0.00045 -0.00168 2.61794 R24 2.60972 -0.00104 0.00041 -0.00184 -0.00143 2.60829 R25 2.61713 -0.00028 -0.00007 0.00108 0.00102 2.61815 R26 2.02911 -0.00008 0.00029 -0.00015 0.00014 2.02925 R27 2.61278 0.00046 -0.00114 0.00173 0.00060 2.61338 R28 2.57054 0.00059 -0.00422 -0.00164 -0.00586 2.56468 R29 2.61949 -0.00139 0.00086 -0.00247 -0.00160 2.61790 R30 2.02980 0.00009 0.00026 0.00047 0.00073 2.03053 R31 2.02963 0.00005 0.00039 0.00029 0.00068 2.03031 R32 2.69293 -0.00111 0.00268 -0.00373 -0.00105 2.69188 R33 2.87677 -0.00037 -0.00089 -0.00152 -0.00241 2.87436 R34 2.05357 -0.00006 0.00006 -0.00011 -0.00005 2.05352 R35 2.03922 -0.00010 -0.00058 0.00053 -0.00005 2.03917 R36 2.73871 -0.00132 -0.00129 -0.00460 -0.00589 2.73282 R37 2.03896 -0.00009 -0.00020 -0.00027 -0.00047 2.03849 R38 2.04773 0.00007 -0.00091 0.00027 -0.00063 2.04710 R39 1.88570 -0.00051 -0.00155 -0.00129 -0.00284 1.88286 R40 2.61132 -0.00271 -0.00799 -0.00886 -0.01685 2.59447 R41 2.38750 -0.00037 0.00030 -0.00101 -0.00071 2.38679 R42 2.60561 0.00370 0.00677 0.01256 0.01933 2.62494 R43 1.89448 -0.00021 -0.00026 -0.00074 -0.00100 1.89348 R44 1.88189 0.00105 0.00278 0.00195 0.00473 1.88662 R45 1.88070 0.00056 0.00226 0.00047 0.00274 1.88344 A1 1.88408 0.00055 0.00447 -0.00561 -0.00116 1.88291 A2 1.96866 -0.00294 -0.00103 -0.00636 -0.00739 1.96127 A3 1.92056 0.00056 0.00209 0.00151 0.00361 1.92417 A4 1.91390 0.00078 -0.00239 0.00072 -0.00170 1.91219 A5 1.94681 -0.00055 -0.00149 -0.00017 -0.00168 1.94513 A6 1.83070 0.00155 -0.00191 0.01024 0.00834 1.83904 A7 1.90674 0.00040 -0.00305 0.00536 0.00231 1.90905 A8 1.92426 -0.00098 0.00560 -0.00686 -0.00126 1.92301 A9 1.93149 0.00013 -0.00314 0.00047 -0.00267 1.92882 A10 1.90242 0.00027 -0.00067 0.00021 -0.00046 1.90196 A11 1.89018 0.00002 -0.00043 0.00127 0.00082 1.89100 A12 1.90819 0.00019 0.00162 -0.00029 0.00132 1.90951 A13 1.91716 -0.00107 0.00689 -0.00840 -0.00152 1.91564 A14 2.10631 0.00022 0.00098 -0.00011 0.00081 2.10711 A15 2.03434 -0.00016 -0.00131 -0.00072 -0.00205 2.03228 A16 2.11723 0.00022 -0.00053 0.00067 0.00013 2.11735 A17 2.13157 -0.00006 0.00197 0.00004 0.00197 2.13354 A18 2.10503 0.00022 0.00050 0.00075 0.00124 2.10627 A19 2.13380 0.00044 0.00103 0.00123 0.00225 2.13605 A20 2.04414 -0.00066 -0.00141 -0.00199 -0.00341 2.04073 A21 2.09291 -0.00231 0.00270 -0.00107 0.00152 2.09444 A22 2.06608 0.00227 -0.00382 0.00073 -0.00321 2.06287 A23 2.11874 0.00004 0.00334 -0.00078 0.00244 2.12119 A24 2.04854 -0.00038 -0.00164 0.00027 -0.00143 2.04712 A25 2.14936 -0.00089 -0.00192 0.00257 0.00063 2.15000 A26 2.08524 0.00128 0.00369 -0.00284 0.00083 2.08607 A27 2.14962 0.00007 -0.00023 0.00006 -0.00020 2.14942 A28 2.09415 -0.00022 0.00239 -0.00006 0.00235 2.09650 A29 2.03938 0.00015 -0.00214 0.00005 -0.00211 2.03727 A30 2.06960 -0.00064 0.00514 -0.00066 0.00442 2.07401 A31 2.11993 0.00056 -0.00053 0.00087 0.00024 2.12017 A32 2.08335 0.00006 -0.00573 -0.00123 -0.00697 2.07638 A33 2.06947 0.00021 -0.00200 0.00027 -0.00175 2.06771 A34 2.09204 -0.00132 0.00366 -0.00157 0.00206 2.09410 A35 2.10510 0.00189 -0.00542 0.00130 -0.00410 2.10101 A36 2.08604 -0.00058 0.00177 0.00027 0.00203 2.08808 A37 2.10856 0.00045 -0.00170 0.00001 -0.00171 2.10685 A38 2.06948 -0.00088 0.00331 -0.00028 0.00305 2.07253 A39 2.10502 0.00043 -0.00163 0.00025 -0.00139 2.10363 A40 2.08369 0.00001 -0.00071 -0.00048 -0.00120 2.08249 A41 2.07418 0.00016 0.00105 0.00144 0.00249 2.07667 A42 2.12532 -0.00017 -0.00034 -0.00096 -0.00129 2.12403 A43 2.10198 -0.00083 0.00168 -0.00121 0.00046 2.10244 A44 2.03881 0.00443 -0.01382 0.00450 -0.00932 2.02950 A45 2.14211 -0.00360 0.01210 -0.00335 0.00875 2.15087 A46 2.10546 0.00029 0.00264 0.00055 0.00319 2.10865 A47 2.08756 -0.00017 -0.00156 -0.00069 -0.00225 2.08531 A48 2.09016 -0.00012 -0.00109 0.00014 -0.00095 2.08922 A49 2.08416 0.00067 -0.00372 0.00062 -0.00311 2.08105 A50 2.08108 -0.00024 0.00393 -0.00030 0.00363 2.08470 A51 2.11795 -0.00042 -0.00020 -0.00032 -0.00053 2.11742 A52 2.03670 0.00453 -0.00322 0.00363 0.00041 2.03711 A53 1.88326 -0.00125 -0.00004 -0.00650 -0.00654 1.87672 A54 1.89037 0.00077 -0.00209 0.00538 0.00330 1.89367 A55 1.92691 0.00059 -0.00083 0.00083 -0.00001 1.92689 A56 1.92964 0.00013 0.00356 0.00276 0.00633 1.93597 A57 1.93487 -0.00023 -0.00003 -0.00060 -0.00065 1.93422 A58 1.89842 0.00001 -0.00060 -0.00168 -0.00229 1.89613 A59 1.98342 -0.00064 -0.00138 -0.00371 -0.00511 1.97831 A60 1.91254 -0.00008 0.00138 -0.00467 -0.00331 1.90923 A61 1.90394 0.00038 -0.00074 0.00620 0.00547 1.90940 A62 1.89156 0.00017 0.00087 -0.00216 -0.00131 1.89025 A63 1.88482 0.00028 0.00092 0.00468 0.00561 1.89043 A64 1.88505 -0.00010 -0.00107 -0.00011 -0.00118 1.88388 A65 2.00844 0.00055 0.00835 0.00600 0.01344 2.02188 A66 2.09798 -0.00046 0.00784 -0.00163 0.00536 2.10334 A67 1.99267 -0.00006 0.00906 -0.00019 0.00790 2.00056 A68 2.11536 -0.00029 0.00199 -0.00250 -0.00061 2.11475 A69 1.95492 -0.00013 -0.00193 -0.00012 -0.00215 1.95278 A70 2.21290 0.00041 -0.00001 0.00259 0.00248 2.21537 A71 1.95488 0.00009 -0.00193 -0.00067 -0.00260 1.95228 A72 2.02831 -0.00101 -0.01534 -0.01572 -0.03328 1.99503 A73 2.02470 -0.00067 -0.01061 -0.01449 -0.02732 1.99739 A74 1.97394 0.00043 -0.00488 -0.01186 -0.02005 1.95389 D1 1.06765 0.00024 0.01173 0.00298 0.01472 1.08238 D2 -3.12527 0.00022 0.01245 0.00238 0.01483 -3.11044 D3 -1.01197 -0.00011 0.01614 -0.00223 0.01390 -0.99807 D4 -3.09820 -0.00026 0.01116 -0.00402 0.00715 -3.09105 D5 -1.00794 -0.00029 0.01188 -0.00463 0.00726 -1.00068 D6 1.10536 -0.00061 0.01556 -0.00923 0.00633 1.11169 D7 -1.06061 0.00023 0.00950 0.00582 0.01532 -1.04529 D8 1.02965 0.00020 0.01022 0.00521 0.01543 1.04508 D9 -3.14024 -0.00013 0.01390 0.00061 0.01450 -3.12574 D10 -2.92401 -0.00083 0.02929 0.01058 0.03987 -2.88414 D11 1.20816 0.00195 0.02917 0.02155 0.05073 1.25889 D12 -0.81202 -0.00011 0.03388 0.00867 0.04254 -0.76948 D13 -1.39865 0.00024 -0.01758 -0.00263 -0.02021 -1.41886 D14 1.63255 0.00030 0.00186 -0.01400 -0.01217 1.62038 D15 0.70167 -0.00046 -0.01425 -0.01346 -0.02768 0.67399 D16 -2.55032 -0.00040 0.00520 -0.02482 -0.01964 -2.56996 D17 2.79431 0.00017 -0.01834 -0.00751 -0.02581 2.76850 D18 -0.45768 0.00023 0.00111 -0.01887 -0.01777 -0.47545 D19 0.07638 -0.00011 -0.01531 0.00569 -0.00956 0.06682 D20 -3.07433 0.00025 -0.00631 0.00601 -0.00028 -3.07461 D21 -0.01485 0.00002 0.00368 -0.00108 0.00259 -0.01226 D22 3.13618 -0.00011 0.00203 -0.00839 -0.00637 3.12982 D23 0.00790 0.00007 -0.00473 0.00230 -0.00244 0.00547 D24 -3.11027 -0.00001 -0.00992 0.00285 -0.00707 -3.11733 D25 3.13889 0.00007 0.00290 0.00096 0.00380 -3.14049 D26 0.02072 -0.00001 -0.00230 0.00152 -0.00082 0.01989 D27 -0.02947 -0.00001 0.00669 -0.00303 0.00367 -0.02580 D28 3.10295 0.00012 0.00833 0.00406 0.01237 3.11532 D29 3.12282 -0.00001 -0.00096 -0.00169 -0.00262 3.12020 D30 -0.02794 0.00012 0.00067 0.00540 0.00607 -0.02187 D31 -3.03031 -0.00001 -0.00289 0.00144 -0.00144 -3.03175 D32 0.10008 -0.00001 0.00512 0.00003 0.00515 0.10523 D33 3.08346 0.00005 0.01257 -0.00929 0.00337 3.08684 D34 0.05568 -0.00015 -0.00685 0.00233 -0.00458 0.05110 D35 -0.08038 0.00014 0.01756 -0.00978 0.00782 -0.07255 D36 -3.10817 -0.00006 -0.00187 0.00184 -0.00013 -3.10829 D37 -3.12734 0.00027 -0.00268 0.00520 0.00256 -3.12478 D38 0.02303 -0.00007 -0.01125 0.00486 -0.00637 0.01666 D39 -0.09785 0.00018 0.01700 -0.00636 0.01066 -0.08719 D40 3.05251 -0.00016 0.00843 -0.00669 0.00174 3.05425 D41 0.09349 0.00011 0.00082 0.00925 0.01019 0.10368 D42 3.08025 0.00001 -0.00843 0.00153 -0.00688 3.07337 D43 -3.03925 -0.00002 -0.00074 0.00239 0.00179 -3.03746 D44 -0.05249 -0.00011 -0.00999 -0.00532 -0.01528 -0.06777 D45 0.06025 -0.00005 0.01365 0.00000 0.01369 0.07394 D46 -3.08254 0.00012 0.00985 0.00237 0.01224 -3.07030 D47 3.04582 -0.00020 0.00517 -0.00772 -0.00241 3.04341 D48 -0.09697 -0.00004 0.00136 -0.00535 -0.00386 -0.10083 D49 -0.09235 -0.00013 -0.00151 -0.00561 -0.00713 -0.09948 D50 3.06585 -0.00018 -0.00006 -0.00363 -0.00365 3.06219 D51 0.01505 0.00017 -0.00741 0.00577 -0.00164 0.01342 D52 3.13971 0.00020 -0.00885 0.00374 -0.00513 3.13457 D53 -3.12535 0.00000 -0.00367 0.00342 -0.00019 -3.12555 D54 -0.00070 0.00004 -0.00511 0.00140 -0.00369 -0.00439 D55 3.13808 -0.00031 0.00878 -0.00472 0.00405 -3.14106 D56 0.02113 -0.00012 0.00995 -0.00180 0.00810 0.02923 D57 -0.00470 -0.00014 0.00498 -0.00236 0.00260 -0.00210 D58 -3.12165 0.00005 0.00615 0.00056 0.00666 -3.11500 D59 3.12814 0.00011 -0.00040 -0.00194 -0.00239 3.12574 D60 -0.01494 0.00005 0.00012 -0.00102 -0.00094 -0.01588 D61 0.00311 0.00006 0.00104 0.00004 0.00108 0.00419 D62 -3.13997 0.00000 0.00156 0.00096 0.00253 -3.13744 D63 -0.00016 -0.00006 0.00319 -0.00053 0.00265 0.00249 D64 3.13888 -0.00005 0.00095 -0.00095 -0.00000 3.13887 D65 -3.14022 0.00000 0.00265 -0.00148 0.00116 -3.13907 D66 -0.00119 0.00001 0.00041 -0.00190 -0.00150 -0.00269 D67 0.00759 0.00015 -0.00084 0.00188 0.00104 0.00864 D68 -3.13592 0.00004 -0.00196 -0.00001 -0.00196 -3.13788 D69 3.12304 0.00007 -0.00243 -0.00110 -0.00357 3.11946 D70 -0.02047 -0.00004 -0.00355 -0.00299 -0.00658 -0.02705 D71 -1.85961 -0.00199 -0.08835 -0.13526 -0.22362 -2.08322 D72 1.30724 -0.00184 -0.08700 -0.13231 -0.21930 1.08794 D73 -0.00516 -0.00005 -0.00328 -0.00043 -0.00370 -0.00886 D74 3.13840 0.00006 -0.00214 0.00150 -0.00065 3.13775 D75 3.13900 -0.00005 -0.00104 -0.00001 -0.00104 3.13796 D76 -0.00064 0.00006 0.00010 0.00192 0.00202 0.00138 D77 -2.40702 -0.00063 -0.02032 -0.03720 -0.05753 -2.46455 D78 1.78679 -0.00052 -0.02338 -0.03984 -0.06322 1.72358 D79 -0.29006 -0.00135 -0.02089 -0.04155 -0.06243 -0.35249 D80 -3.02190 -0.00045 -0.01426 -0.04061 -0.05485 -3.07676 D81 1.14245 -0.00017 -0.01545 -0.03188 -0.04733 1.09512 D82 -0.91792 -0.00024 -0.01452 -0.03267 -0.04718 -0.96510 D83 -0.95754 -0.00018 -0.01478 -0.03643 -0.05121 -1.00875 D84 -3.07637 0.00009 -0.01597 -0.02770 -0.04368 -3.12005 D85 1.14645 0.00003 -0.01504 -0.02849 -0.04354 1.10291 D86 1.14928 -0.00023 -0.01319 -0.03711 -0.05030 1.09898 D87 -0.96955 0.00004 -0.01438 -0.02838 -0.04277 -1.01232 D88 -3.02992 -0.00002 -0.01346 -0.02917 -0.04263 -3.07255 D89 1.16863 0.00047 0.02603 0.03278 0.05892 1.22754 D90 -1.32197 0.00043 -0.01377 0.02619 0.01230 -1.30967 D91 -2.98407 0.00007 0.02750 0.02277 0.05039 -2.93367 D92 0.80852 0.00002 -0.01229 0.01618 0.00378 0.81230 D93 -0.94609 0.00020 0.02720 0.02400 0.05132 -0.89477 D94 2.84650 0.00015 -0.01259 0.01741 0.00470 2.85120 D95 -0.06723 0.00026 0.00057 0.00556 0.00619 -0.06104 D96 3.07186 -0.00025 -0.00827 -0.00688 -0.01507 3.05679 D97 -2.56330 -0.00000 -0.03862 -0.00313 -0.04184 -2.60514 D98 0.57578 -0.00052 -0.04746 -0.01558 -0.06309 0.51269 D99 -3.02902 -0.00040 -0.01421 -0.00577 -0.02000 -3.04902 D100 0.11548 0.00019 -0.00399 0.00864 0.00468 0.12016 D101 0.58210 0.00118 0.02842 0.05594 0.08324 0.66534 D102 2.96649 -0.00019 -0.01526 -0.00097 -0.01511 2.95138 D103 -2.56217 0.00063 0.01896 0.04264 0.06048 -2.50170 D104 -0.17778 -0.00074 -0.02472 -0.01427 -0.03787 -0.21565 Item Value Threshold Converged? Maximum Force 0.004526 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 1.219410 0.001800 NO RMS Displacement 0.254294 0.001200 NO Predicted change in Energy=-8.686965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.630892 -6.469577 2.169117 2 6 0 7.353333 -6.215788 3.476154 3 8 0 5.817771 -7.584114 2.340209 4 7 0 5.611285 -3.306819 0.531477 5 6 0 3.843883 -4.066989 1.966759 6 6 0 4.570739 -5.133290 2.289097 7 7 0 5.810353 -5.320084 1.749522 8 6 0 6.383514 -4.378119 0.893535 9 1 0 7.340763 -6.618668 1.374048 10 1 0 7.979270 -7.067682 3.712166 11 1 0 7.975408 -5.334164 3.393782 12 1 0 6.642233 -6.080785 4.283287 13 1 0 5.530988 -7.904041 1.495741 14 6 0 4.435056 -3.147288 1.026700 15 8 0 7.509555 -4.534601 0.511573 16 7 0 3.692776 -2.083898 0.673002 17 8 0 2.598576 -3.865898 2.501540 18 1 0 4.032220 -1.476760 -0.041296 19 6 0 2.383257 -1.924605 1.129832 20 6 0 1.851844 -2.826918 2.035248 21 6 0 0.561278 -2.675515 2.500656 22 6 0 1.609994 -0.864839 0.684670 23 6 0 -0.202501 -1.611679 2.048537 24 6 0 0.312777 -0.705055 1.136581 25 8 0 2.187316 -0.040527 -0.225891 26 1 0 -0.273500 0.120766 0.777940 27 6 0 2.333743 1.325828 0.149312 28 6 0 2.043295 2.172282 -1.080624 29 1 0 3.352000 1.481072 0.495605 30 1 0 1.655378 1.570267 0.952114 31 7 0 2.239772 3.588149 -0.861418 32 1 0 1.021763 2.015911 -1.389924 33 1 0 2.689154 1.860702 -1.892581 34 1 0 3.184952 3.883617 -0.751517 35 1 0 4.215536 -5.887857 2.960808 36 1 0 0.175396 -3.387813 3.205523 37 1 0 -1.208372 -1.492760 2.407217 38 6 0 1.325557 4.315312 -0.140035 39 7 0 0.263631 3.785504 0.292260 40 7 0 1.742334 5.626373 0.052031 41 1 0 -0.340084 4.458597 0.724055 42 1 0 2.209709 6.028239 -0.733321 43 1 0 1.041158 6.232512 0.418509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514818 0.000000 3 O 1.390191 2.349603 0.000000 4 N 3.704659 4.490874 4.648591 0.000000 5 C 3.685213 4.383132 4.050415 2.400333 0.000000 6 C 2.458513 3.213056 2.750316 2.740066 1.330120 7 N 1.473322 2.482807 2.339828 2.361461 2.341889 8 C 2.462215 3.314739 3.562490 1.369346 2.774588 9 H 1.076234 2.140401 2.045741 3.830060 4.369272 10 H 2.134679 1.083153 2.611713 5.465183 5.399262 11 H 2.143989 1.082139 3.290545 4.229892 4.551002 12 H 2.149651 1.084136 2.591386 4.778474 4.153606 13 H 1.928966 3.176975 0.947483 4.697946 4.217955 14 C 4.142996 4.892019 4.829350 1.286161 1.441889 15 O 2.695113 3.411677 3.937712 2.260813 3.971571 16 N 5.486808 6.191110 6.127606 2.279526 2.372612 17 O 4.811364 5.392548 4.920810 3.642819 1.370116 18 H 6.047086 6.772048 6.794080 2.484076 3.282840 19 C 6.307083 6.972886 6.729854 3.562122 2.724644 20 C 6.010507 6.620199 6.201007 4.077380 2.347485 21 C 7.165545 7.721213 7.193803 5.456993 3.605099 22 C 7.669817 8.331325 8.099065 4.690103 4.109474 23 C 8.385044 8.962507 8.485206 6.243002 4.733757 24 C 8.614780 9.241819 8.892420 5.933760 4.945756 25 O 8.173990 8.861530 8.756185 4.792268 4.874867 26 H 9.645654 10.276228 9.945323 6.814674 5.991947 27 C 9.127620 9.650914 9.814558 5.687684 5.887794 28 C 10.309636 10.923390 11.006181 6.734239 7.173365 29 H 8.761540 9.172567 9.573932 5.294294 5.760835 30 H 9.532887 9.972970 10.151601 6.293815 6.131698 31 N 11.385251 11.877720 12.160261 7.800503 8.317025 32 H 10.776484 11.468581 11.361164 7.286079 7.498890 33 H 10.071158 10.761392 10.812460 6.412346 7.166967 34 H 11.295718 11.715229 12.165498 7.696463 8.428247 35 H 2.607512 3.196700 2.414454 3.809398 2.107562 36 H 7.228059 7.719680 7.084779 6.058545 3.931108 37 H 9.288674 9.836280 9.299234 7.301844 5.687349 38 C 12.238978 12.661555 12.958700 8.770135 9.002417 39 N 12.216027 12.665974 12.818377 8.885701 8.791121 40 N 13.217113 13.544176 14.012919 9.746824 10.101681 41 H 13.042534 13.442664 13.621968 9.785579 9.577865 42 H 13.570793 13.931718 14.413912 10.015675 10.577079 43 H 13.987595 14.288209 14.744765 10.578169 10.785734 6 7 8 9 10 6 C 0.000000 7 N 1.364799 0.000000 8 C 2.409156 1.395896 0.000000 9 H 3.273636 2.041924 2.483400 0.000000 10 H 4.169542 3.407385 4.210091 2.464975 0.000000 11 H 3.585031 2.718686 3.114382 2.476297 1.762517 12 H 3.027479 2.773203 3.802160 3.039890 1.757216 13 H 3.037853 2.611375 3.677170 2.223123 3.406776 14 C 2.357172 2.671134 2.308499 4.540292 5.928125 15 O 3.486353 2.244279 1.199312 2.261789 4.108641 16 N 3.561092 4.014465 3.542902 5.862031 7.242144 17 O 2.353899 3.604955 4.144129 5.597974 6.377217 18 H 4.369319 4.597818 3.849725 6.276055 7.805517 19 C 4.052732 4.863978 4.698684 6.831598 8.027145 20 C 3.574379 4.686930 4.923999 6.703938 7.638160 21 C 4.707568 5.925431 6.275359 7.923327 8.705486 22 C 5.436899 6.214993 5.930705 8.150061 9.391947 23 C 5.936618 7.070791 7.236215 9.078859 9.973815 24 C 6.250424 7.203994 7.099600 9.188024 10.290373 25 O 6.159717 6.700924 6.138070 8.508217 9.921488 26 H 7.304475 8.219495 8.035495 10.185888 11.331005 27 C 7.162614 7.669136 7.034879 9.470229 10.724594 28 C 8.432934 8.850763 8.102010 10.553169 11.982636 29 H 6.960727 7.339723 6.608974 9.071255 10.239095 30 H 7.431321 8.085581 7.598816 9.977990 11.055481 31 N 9.561520 9.945988 9.149420 11.627404 12.938556 32 H 8.788714 9.306102 8.651369 11.051029 12.527964 33 H 8.363176 8.635420 7.767472 10.208233 11.794683 34 H 9.616151 9.892221 9.010731 11.492901 12.760913 35 H 1.070857 2.081591 3.354557 3.580354 4.015249 36 H 4.817215 6.132401 6.698263 8.070638 8.642833 37 H 6.831218 8.021438 8.261553 10.021480 10.825683 38 C 10.281438 10.794659 10.110734 12.570881 13.736225 39 N 10.103635 10.761110 10.220531 12.629444 13.748400 40 N 11.347894 11.800644 11.060676 13.528901 14.609414 41 H 10.888978 11.597503 11.105091 13.495321 14.525686 42 H 11.802085 12.161974 11.329590 13.809887 14.985104 43 H 12.047344 12.568982 11.889151 14.344019 15.358409 11 12 13 14 15 11 H 0.000000 12 H 1.768054 0.000000 13 H 4.022687 3.511344 0.000000 14 C 4.787441 4.907381 4.903852 0.000000 15 O 3.027119 4.167584 4.029446 3.412116 0.000000 16 N 6.025595 6.140729 6.158732 1.344202 4.538701 17 O 5.644663 4.942825 5.090901 2.462562 5.340866 18 H 6.498312 6.834562 6.776336 2.023254 4.663466 19 C 6.929842 6.734760 6.767256 2.390705 5.785608 20 C 6.754993 6.212018 6.293199 2.791557 6.103070 21 C 7.926878 7.193862 7.283224 4.171483 7.462654 22 C 8.236057 8.091945 8.098296 3.647950 6.949960 23 C 9.085415 8.474515 8.530668 4.990909 8.389370 24 C 9.232525 8.880442 8.898546 4.792678 8.176165 25 O 8.638671 8.755781 8.716594 4.034016 7.004769 26 H 10.229534 9.928448 9.929998 5.736947 9.073001 27 C 9.311845 9.513714 9.860311 5.019372 7.827189 28 C 10.562055 10.864387 10.969683 6.201546 8.797578 29 H 8.730565 9.074902 9.686516 4.782969 7.312580 30 H 9.673453 9.721319 10.250775 5.476085 8.469645 31 N 11.428557 11.804150 12.184364 7.331465 9.779304 32 H 11.191989 11.372401 11.272338 6.644491 9.413625 33 H 10.375750 10.809042 10.719465 6.053952 8.361586 34 H 11.184787 11.687231 12.227139 7.359242 9.547983 35 H 3.825007 2.770385 2.818126 3.361499 4.322108 36 H 8.041387 7.087571 7.211243 4.790597 7.896985 37 H 10.003574 9.284483 9.346351 6.040825 9.425949 38 C 12.240129 12.486459 13.025897 8.168271 10.816070 39 N 12.339339 12.408003 12.877845 8.124273 11.035201 40 N 13.044228 13.377971 14.124812 9.229186 11.692622 41 H 13.121471 13.133905 13.707655 8.985713 11.938994 42 H 13.393299 13.836261 14.495104 9.604174 11.883254 43 H 13.810288 14.068612 14.871487 9.993453 12.561033 16 17 18 19 20 16 N 0.000000 17 O 2.777831 0.000000 18 H 0.997026 3.772179 0.000000 19 C 1.396034 2.386747 2.071518 0.000000 20 C 2.407659 1.361807 3.299848 1.384321 0.000000 21 C 3.673773 2.359575 4.466091 2.400547 1.380249 22 C 2.413343 3.644814 2.601664 1.385355 2.394223 23 C 4.157916 3.623913 4.724242 2.761898 2.386905 24 C 3.679743 4.132665 3.977082 2.402964 2.771034 25 O 2.692543 4.716087 2.345317 2.329405 3.604062 26 H 4.539042 5.207025 4.665025 3.371310 3.845355 27 C 3.707756 5.705886 3.282629 3.395466 4.586314 28 C 4.889894 7.042716 4.283869 4.667566 5.893836 29 H 3.585611 5.760339 3.082163 3.597130 4.814534 30 H 4.193068 5.730815 3.990065 3.574286 4.532881 31 N 6.052916 8.185417 5.434959 5.863116 7.049415 32 H 5.310218 7.226721 4.804206 4.871396 5.989476 33 H 4.811376 7.218757 4.045952 4.853566 6.172739 34 H 6.156166 8.425034 5.473200 6.157730 7.387456 35 H 4.469612 2.629411 5.338914 4.734668 3.976562 36 H 4.526126 2.568259 5.391572 3.365133 2.120053 37 H 5.232418 4.487040 5.784399 3.836404 3.359056 38 C 6.871291 8.690839 6.394049 6.455064 7.484669 39 N 6.808369 8.299207 6.481123 6.148145 7.020296 40 N 7.977350 9.840552 7.463698 7.654392 8.683506 41 H 7.685754 9.005131 7.411563 6.951727 7.720265 42 H 8.365645 10.416789 7.754061 8.170018 9.284764 43 H 8.732613 10.427965 8.281953 8.297335 9.238199 21 22 23 24 25 21 C 0.000000 22 C 2.770588 0.000000 23 C 1.385466 2.388104 0.000000 24 C 2.409391 1.382941 1.385331 0.000000 25 O 4.125677 1.357170 3.654143 2.410772 0.000000 26 H 3.388775 2.127831 2.149611 1.074395 2.662575 27 C 4.968017 2.368426 4.320710 3.030428 1.424480 28 C 6.206696 3.539508 5.399408 4.023650 2.376517 29 H 5.393104 2.928076 4.960966 3.798273 2.047513 30 H 4.649914 2.450169 3.844299 2.648338 2.065262 31 N 7.304408 4.755640 6.439779 5.112427 3.684283 32 H 6.112130 3.598427 5.145993 3.780151 2.634848 33 H 6.663756 3.903253 5.995957 4.626672 2.577667 34 H 7.777049 5.204897 7.036577 5.733255 4.082948 35 H 4.887175 6.099210 6.215865 6.739493 6.961321 36 H 1.073830 3.844238 2.153155 3.390662 5.198725 37 H 2.130564 3.362237 1.074509 2.132812 4.535739 38 C 7.511925 5.253094 6.500310 5.278215 4.441095 39 N 6.834499 4.857198 5.694855 4.569509 4.313648 40 N 8.735674 6.523310 7.756147 6.580795 5.691134 41 H 7.407045 5.669508 6.214614 5.221083 5.247119 42 H 9.430338 7.062923 8.480910 7.241004 6.089985 43 H 9.160707 7.125083 8.107713 7.012560 6.409364 26 27 28 29 30 26 H 0.000000 27 C 2.940249 0.000000 28 C 3.609780 1.521048 0.000000 29 H 3.882576 1.086677 2.162170 0.000000 30 H 2.419082 1.079083 2.155208 1.759228 0.000000 31 N 4.585496 2.479617 1.446145 2.741959 2.775295 32 H 3.157358 2.136996 1.078724 3.044877 2.466821 33 H 4.351595 2.140498 1.083278 2.507373 3.040614 34 H 5.334714 2.842241 2.083353 2.712092 3.254772 35 H 7.811524 7.967616 9.274570 7.818185 8.137129 36 H 4.290082 6.018082 7.264624 6.414087 5.643648 37 H 2.476287 5.058572 6.014225 5.770176 4.438527 38 C 4.581907 3.168149 2.447944 3.541670 2.972682 39 N 3.735599 3.218044 2.766677 3.858729 2.698081 40 N 5.907812 4.342110 3.647497 4.468927 4.155684 41 H 4.338676 4.158596 3.763588 4.748614 3.518001 42 H 6.583956 4.786136 3.875141 4.846837 4.798071 43 H 6.261865 5.081219 4.442650 5.284139 4.732708 31 32 33 34 35 31 N 0.000000 32 H 2.057863 0.000000 33 H 2.061387 1.748413 0.000000 34 H 0.996365 2.928357 2.374875 0.000000 35 H 10.407101 9.570715 9.269594 10.503578 0.000000 36 H 8.334609 7.143858 7.736702 8.808478 4.757397 37 H 6.956243 5.630502 6.702587 7.627864 7.003007 38 C 1.372934 2.634721 3.309973 2.004400 11.048613 39 N 2.296750 2.556554 3.789665 3.103742 10.784833 40 N 2.288273 3.953973 4.342611 2.400840 12.130754 41 H 3.150725 3.505745 4.772016 3.864427 11.524141 42 H 2.443635 4.235696 4.352255 2.356021 12.635794 43 H 3.172939 4.588086 5.212462 3.388528 12.784494 36 37 38 39 40 36 H 0.000000 37 H 2.478575 0.000000 38 C 8.476660 6.829567 0.000000 39 N 7.742827 5.873662 1.263037 0.000000 40 N 9.677570 8.058264 1.389056 2.373410 0.000000 41 H 8.245578 6.245446 1.881900 1.001984 2.480280 42 H 10.407448 8.838081 2.016887 3.141480 0.998355 43 H 10.053241 8.288255 2.017055 2.570668 0.996674 41 42 43 41 H 0.000000 42 H 3.330040 0.000000 43 H 2.268913 1.653466 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.778103 -0.709915 0.160288 2 6 0 -6.157148 -0.912513 1.612856 3 8 0 -6.408280 0.445220 -0.288230 4 7 0 -2.236732 -1.598164 -0.467569 5 6 0 -2.386355 0.729850 0.097730 6 6 0 -3.707354 0.614671 0.202200 7 7 0 -4.322317 -0.582013 -0.026806 8 6 0 -3.590924 -1.734916 -0.317336 9 1 0 -6.066407 -1.567250 -0.422924 10 1 0 -7.228688 -1.051328 1.688718 11 1 0 -5.659976 -1.787884 2.009807 12 1 0 -5.882975 -0.044473 2.201658 13 1 0 -6.380412 0.478395 -1.234721 14 6 0 -1.665093 -0.462812 -0.271570 15 8 0 -4.160444 -2.785032 -0.423410 16 7 0 -0.333117 -0.345531 -0.409280 17 8 0 -1.755428 1.924446 0.325962 18 1 0 0.185513 -1.125656 -0.750586 19 6 0 0.306948 0.888633 -0.282525 20 6 0 -0.419322 2.010885 0.077236 21 6 0 0.203507 3.235019 0.213862 22 6 0 1.668777 0.998392 -0.511836 23 6 0 1.565977 3.332576 -0.017817 24 6 0 2.304679 2.220012 -0.386139 25 8 0 2.307651 -0.137156 -0.891682 26 1 0 3.360890 2.287151 -0.571169 27 6 0 3.346781 -0.604037 -0.036478 28 6 0 4.465977 -1.131435 -0.921260 29 1 0 2.945982 -1.393142 0.594030 30 1 0 3.701712 0.195491 0.595345 31 7 0 5.557390 -1.718597 -0.176013 32 1 0 4.859655 -0.324905 -1.519735 33 1 0 4.069595 -1.882896 -1.593331 34 1 0 5.360103 -2.586375 0.272074 35 1 0 -4.337688 1.444329 0.449347 36 1 0 -0.383095 4.088508 0.497706 37 1 0 2.053042 4.284782 0.085339 38 6 0 6.454583 -0.921470 0.490755 39 7 0 6.390184 0.337817 0.417853 40 7 0 7.360502 -1.669344 1.232018 41 1 0 7.158914 0.778362 0.885772 42 1 0 7.657767 -2.512648 0.787963 43 1 0 8.129121 -1.147099 1.592358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5091475 0.0832142 0.0741784 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2140.6692540263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999472 0.032441 -0.001813 0.000049 Ang= 3.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64498845 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0014 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 -0.000802184 -0.000095760 -0.000879501 2 6 -0.000134071 -0.000008609 -0.000013024 3 8 -0.000502581 -0.000979538 0.001315669 4 7 0.001568378 -0.000446086 -0.001023283 5 6 0.000557563 -0.000468811 0.000099223 6 6 -0.002520747 0.000014742 0.001290355 7 7 0.003720753 -0.000654535 -0.000063437 8 6 -0.003103051 0.002050425 0.000833123 9 1 0.000107220 0.000031303 0.000025707 10 1 0.000086112 -0.000204281 0.000222039 11 1 -0.000006552 0.000397930 -0.000291989 12 1 -0.000307079 0.000497112 0.000475199 13 1 -0.000182284 -0.000370806 -0.001108758 14 6 -0.001156946 -0.000688087 0.001621120 15 8 0.002462775 0.000036933 -0.001492056 16 7 0.001245476 0.000221468 -0.001740796 17 8 0.000209522 0.000246861 -0.000230038 18 1 0.000365749 -0.001160332 0.001225380 19 6 -0.001019927 0.000178594 0.000016127 20 6 -0.000314082 -0.000123634 0.000253044 21 6 0.000155397 -0.000432153 0.000265832 22 6 0.002285108 -0.003346724 -0.000833729 23 6 -0.000087355 0.000323902 -0.000278384 24 6 -0.001025000 -0.000389638 0.001017239 25 8 -0.002231384 0.006181317 0.002448545 26 1 -0.000311294 -0.000280669 0.000046404 27 6 0.000476808 -0.001721681 -0.001592466 28 6 -0.000249390 -0.000032454 0.000093269 29 1 -0.000035081 -0.000060005 -0.000130398 30 1 0.000286898 0.000805980 -0.001257631 31 7 0.001576509 -0.000712562 -0.001420856 32 1 -0.000143609 -0.000514478 -0.000103516 33 1 0.000364449 0.000234158 -0.000084362 34 1 0.000309236 0.000203891 -0.000346419 35 1 -0.000007527 -0.000096049 -0.000075377 36 1 0.000037984 0.000116800 -0.000112322 37 1 0.000101837 0.000016310 -0.000125537 38 6 0.000472519 0.000040009 0.001971268 39 7 -0.000747996 0.001143653 0.000304737 40 7 -0.000789050 -0.000854692 -0.000642023 41 1 -0.000594869 -0.000047213 -0.000012132 42 1 -0.000179560 0.000535960 0.000216947 43 1 0.000061326 0.000411450 0.000116809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006181317 RMS 0.001118657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008017777 RMS 0.000961060 Search for a local minimum. Step number 22 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -9.38D-04 DEPred=-8.69D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 5.0454D+00 1.2477D+00 Trust test= 1.08D+00 RLast= 4.16D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00231 0.00267 0.00305 0.00561 0.00646 Eigenvalues --- 0.00898 0.00948 0.01049 0.01155 0.01223 Eigenvalues --- 0.01293 0.01304 0.01475 0.01622 0.01638 Eigenvalues --- 0.01696 0.01851 0.01865 0.01980 0.02054 Eigenvalues --- 0.02133 0.02140 0.02202 0.02321 0.02355 Eigenvalues --- 0.02442 0.02569 0.02707 0.02941 0.03193 Eigenvalues --- 0.04170 0.04523 0.05328 0.05377 0.05475 Eigenvalues --- 0.05553 0.05690 0.05711 0.06005 0.08388 Eigenvalues --- 0.08676 0.09551 0.11388 0.12925 0.13801 Eigenvalues --- 0.14186 0.14423 0.15425 0.15755 0.15924 Eigenvalues --- 0.15961 0.15999 0.16016 0.16037 0.16091 Eigenvalues --- 0.16109 0.16201 0.16742 0.18763 0.20595 Eigenvalues --- 0.21667 0.22113 0.22169 0.22525 0.23298 Eigenvalues --- 0.23571 0.23729 0.24107 0.24642 0.24950 Eigenvalues --- 0.24983 0.25049 0.25376 0.25683 0.25930 Eigenvalues --- 0.26543 0.27937 0.28589 0.29206 0.32416 Eigenvalues --- 0.33340 0.33549 0.33581 0.33621 0.33783 Eigenvalues --- 0.33820 0.34080 0.34440 0.35135 0.35384 Eigenvalues --- 0.35746 0.37014 0.37106 0.37579 0.38785 Eigenvalues --- 0.38918 0.38934 0.39064 0.39816 0.39974 Eigenvalues --- 0.41010 0.42280 0.42457 0.42979 0.43561 Eigenvalues --- 0.44325 0.45189 0.45750 0.46984 0.48584 Eigenvalues --- 0.49022 0.49721 0.50069 0.52000 0.56606 Eigenvalues --- 0.56879 0.57228 0.57654 0.58714 0.66305 Eigenvalues --- 0.69680 0.75916 0.90081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 RFO step: Lambda=-6.87253973D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.40435 -0.40435 Iteration 1 RMS(Cart)= 0.09731638 RMS(Int)= 0.00190636 Iteration 2 RMS(Cart)= 0.00471765 RMS(Int)= 0.00013638 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00013635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86259 0.00028 -0.00164 0.00202 0.00039 2.86298 R2 2.62708 0.00151 -0.00160 0.00376 0.00216 2.62924 R3 2.78418 -0.00047 0.00075 -0.00240 -0.00166 2.78252 R4 2.03379 0.00005 -0.00060 -0.00009 -0.00068 2.03311 R5 2.04686 0.00026 0.00014 0.00014 0.00028 2.04715 R6 2.04495 0.00034 -0.00064 0.00090 0.00026 2.04521 R7 2.04872 0.00062 -0.00009 0.00063 0.00054 2.04926 R8 1.79048 0.00117 -0.00138 0.00115 -0.00023 1.79025 R9 2.58769 -0.00060 0.00012 -0.00194 -0.00182 2.58587 R10 2.43049 0.00126 0.00013 0.00128 0.00141 2.43190 R11 2.51356 -0.00048 0.00064 -0.00114 -0.00050 2.51306 R12 2.72478 -0.00049 0.00002 -0.00177 -0.00175 2.72302 R13 2.58914 -0.00082 0.00062 -0.00194 -0.00132 2.58782 R14 2.57910 0.00213 -0.00222 0.00332 0.00111 2.58020 R15 2.02363 0.00002 0.00067 -0.00015 0.00052 2.02415 R16 2.63786 0.00159 -0.00106 0.00258 0.00152 2.63938 R17 2.26637 0.00278 -0.00050 0.00148 0.00099 2.26736 R18 2.54017 0.00094 -0.00119 -0.00007 -0.00126 2.53891 R19 1.88411 -0.00146 0.00023 -0.00133 -0.00109 1.88301 R20 2.63812 0.00221 -0.00078 0.00399 0.00322 2.64134 R21 2.57344 -0.00016 -0.00029 0.00023 -0.00006 2.57338 R22 2.61599 0.00136 -0.00022 0.00234 0.00213 2.61811 R23 2.61794 0.00259 -0.00068 0.00117 0.00050 2.61844 R24 2.60829 -0.00045 -0.00058 -0.00114 -0.00172 2.60657 R25 2.61815 -0.00065 0.00041 -0.00046 -0.00005 2.61810 R26 2.02925 -0.00016 0.00006 -0.00014 -0.00008 2.02916 R27 2.61338 0.00171 0.00024 0.00443 0.00468 2.61806 R28 2.56468 0.00310 -0.00237 0.00064 -0.00173 2.56295 R29 2.61790 -0.00085 -0.00065 -0.00220 -0.00284 2.61505 R30 2.03053 -0.00014 0.00030 -0.00001 0.00028 2.03081 R31 2.03031 -0.00006 0.00027 -0.00001 0.00026 2.03057 R32 2.69188 -0.00122 -0.00043 -0.00467 -0.00510 2.68678 R33 2.87436 0.00014 -0.00097 0.00037 -0.00060 2.87376 R34 2.05352 -0.00008 -0.00002 -0.00027 -0.00029 2.05324 R35 2.03917 -0.00093 -0.00002 -0.00266 -0.00268 2.03649 R36 2.73282 0.00075 -0.00238 0.00200 -0.00038 2.73243 R37 2.03849 0.00024 -0.00019 0.00046 0.00027 2.03877 R38 2.04710 0.00021 -0.00026 -0.00011 -0.00037 2.04673 R39 1.88286 0.00032 -0.00115 0.00043 -0.00071 1.88214 R40 2.59447 0.00286 -0.00681 0.00438 -0.00243 2.59204 R41 2.38679 0.00077 -0.00029 0.00094 0.00065 2.38745 R42 2.62494 -0.00023 0.00782 -0.00155 0.00627 2.63120 R43 1.89348 0.00032 -0.00040 0.00030 -0.00010 1.89338 R44 1.88662 -0.00004 0.00191 -0.00016 0.00175 1.88837 R45 1.88344 0.00025 0.00111 0.00009 0.00119 1.88463 A1 1.88291 0.00058 -0.00047 0.00619 0.00570 1.88862 A2 1.96127 -0.00191 -0.00299 -0.00544 -0.00843 1.95284 A3 1.92417 0.00035 0.00146 -0.00019 0.00127 1.92543 A4 1.91219 0.00073 -0.00069 0.00085 0.00016 1.91235 A5 1.94513 -0.00037 -0.00068 -0.00018 -0.00087 1.94426 A6 1.83904 0.00059 0.00337 -0.00151 0.00187 1.84090 A7 1.90905 0.00030 0.00093 0.00227 0.00321 1.91226 A8 1.92301 -0.00060 -0.00051 -0.00109 -0.00160 1.92141 A9 1.92882 0.00023 -0.00108 0.00072 -0.00037 1.92845 A10 1.90196 0.00018 -0.00019 0.00033 0.00015 1.90211 A11 1.89100 -0.00007 0.00033 -0.00016 0.00017 1.89117 A12 1.90951 -0.00004 0.00054 -0.00205 -0.00152 1.90799 A13 1.91564 -0.00024 -0.00061 0.00203 0.00142 1.91706 A14 2.10711 0.00001 0.00033 -0.00092 -0.00060 2.10651 A15 2.03228 0.00057 -0.00083 0.00140 0.00057 2.03286 A16 2.11735 -0.00013 0.00005 0.00081 0.00087 2.11822 A17 2.13354 -0.00044 0.00080 -0.00222 -0.00143 2.13210 A18 2.10627 -0.00025 0.00050 -0.00140 -0.00090 2.10536 A19 2.13605 0.00017 0.00091 0.00088 0.00179 2.13783 A20 2.04073 0.00007 -0.00138 0.00051 -0.00087 2.03986 A21 2.09444 -0.00190 0.00062 -0.00511 -0.00453 2.08991 A22 2.06287 0.00247 -0.00130 0.00658 0.00525 2.06812 A23 2.12119 -0.00057 0.00099 -0.00050 0.00045 2.12164 A24 2.04712 0.00012 -0.00058 0.00086 0.00027 2.04739 A25 2.15000 -0.00082 0.00026 -0.00242 -0.00217 2.14783 A26 2.08607 0.00070 0.00033 0.00156 0.00190 2.08797 A27 2.14942 0.00011 -0.00008 0.00104 0.00095 2.15037 A28 2.09650 -0.00070 0.00095 -0.00255 -0.00160 2.09490 A29 2.03727 0.00059 -0.00085 0.00150 0.00064 2.03792 A30 2.07401 -0.00087 0.00179 -0.00606 -0.00431 2.06970 A31 2.12017 0.00015 0.00010 0.00190 0.00197 2.12214 A32 2.07638 0.00074 -0.00282 0.00668 0.00383 2.08021 A33 2.06771 0.00081 -0.00071 0.00273 0.00201 2.06972 A34 2.09410 -0.00180 0.00083 -0.00484 -0.00401 2.09009 A35 2.10101 0.00274 -0.00166 0.00744 0.00578 2.10678 A36 2.08808 -0.00094 0.00082 -0.00260 -0.00177 2.08631 A37 2.10685 0.00069 -0.00069 0.00097 0.00027 2.10712 A38 2.07253 -0.00163 0.00123 -0.00510 -0.00387 2.06865 A39 2.10363 0.00094 -0.00056 0.00421 0.00365 2.10728 A40 2.08249 0.00008 -0.00048 -0.00137 -0.00186 2.08062 A41 2.07667 -0.00002 0.00101 0.00014 0.00115 2.07782 A42 2.12403 -0.00006 -0.00052 0.00123 0.00070 2.12473 A43 2.10244 -0.00129 0.00019 -0.00297 -0.00282 2.09962 A44 2.02950 0.00405 -0.00377 0.01205 0.00821 2.03771 A45 2.15087 -0.00277 0.00354 -0.00955 -0.00607 2.14480 A46 2.10865 0.00009 0.00129 -0.00123 0.00006 2.10870 A47 2.08531 0.00003 -0.00091 0.00092 0.00000 2.08531 A48 2.08922 -0.00012 -0.00038 0.00030 -0.00009 2.08913 A49 2.08105 0.00112 -0.00126 0.00393 0.00269 2.08374 A50 2.08470 -0.00020 0.00147 -0.00190 -0.00045 2.08426 A51 2.11742 -0.00091 -0.00021 -0.00201 -0.00223 2.11519 A52 2.03711 0.00802 0.00017 0.02712 0.02729 2.06440 A53 1.87672 -0.00003 -0.00265 -0.00207 -0.00472 1.87200 A54 1.89367 0.00006 0.00133 0.00311 0.00444 1.89811 A55 1.92689 0.00065 -0.00001 0.00700 0.00696 1.93385 A56 1.93597 0.00004 0.00256 -0.00061 0.00195 1.93792 A57 1.93422 -0.00104 -0.00026 -0.00826 -0.00852 1.92570 A58 1.89613 0.00033 -0.00093 0.00114 0.00020 1.89633 A59 1.97831 0.00026 -0.00206 0.00243 0.00036 1.97867 A60 1.90923 -0.00044 -0.00134 -0.00276 -0.00410 1.90513 A61 1.90940 0.00016 0.00221 -0.00034 0.00187 1.91128 A62 1.89025 0.00024 -0.00053 0.00418 0.00364 1.89389 A63 1.89043 -0.00028 0.00227 -0.00342 -0.00115 1.88928 A64 1.88388 0.00007 -0.00048 -0.00017 -0.00064 1.88323 A65 2.02188 0.00001 0.00543 0.00476 0.00968 2.03155 A66 2.10334 0.00012 0.00217 0.00552 0.00719 2.11053 A67 2.00056 -0.00004 0.00319 0.00500 0.00762 2.00819 A68 2.11475 0.00109 -0.00025 0.00494 0.00466 2.11942 A69 1.95278 0.00041 -0.00087 -0.00084 -0.00174 1.95104 A70 2.21537 -0.00149 0.00100 -0.00383 -0.00286 2.21251 A71 1.95228 0.00081 -0.00105 0.00230 0.00125 1.95353 A72 1.99503 0.00067 -0.01346 0.00625 -0.00798 1.98705 A73 1.99739 0.00030 -0.01105 0.00317 -0.00864 1.98875 A74 1.95389 -0.00054 -0.00811 0.00057 -0.00872 1.94518 D1 1.08238 -0.00001 0.00595 -0.01286 -0.00690 1.07547 D2 -3.11044 0.00004 0.00600 -0.01170 -0.00571 -3.11614 D3 -0.99807 -0.00026 0.00562 -0.01452 -0.00890 -1.00697 D4 -3.09105 0.00010 0.00289 -0.01103 -0.00814 -3.09919 D5 -1.00068 0.00014 0.00294 -0.00988 -0.00694 -1.00762 D6 1.11169 -0.00015 0.00256 -0.01269 -0.01013 1.10156 D7 -1.04529 -0.00014 0.00619 -0.01645 -0.01026 -1.05555 D8 1.04508 -0.00009 0.00624 -0.01529 -0.00906 1.03602 D9 -3.12574 -0.00039 0.00586 -0.01811 -0.01225 -3.13799 D10 -2.88414 -0.00063 0.01612 0.01447 0.03059 -2.85356 D11 1.25889 0.00090 0.02051 0.01673 0.03724 1.29613 D12 -0.76948 -0.00005 0.01720 0.01816 0.03536 -0.73412 D13 -1.41886 -0.00005 -0.00817 -0.00183 -0.01000 -1.42886 D14 1.62038 -0.00006 -0.00492 0.00866 0.00373 1.62411 D15 0.67399 -0.00006 -0.01119 0.00302 -0.00816 0.66583 D16 -2.56996 -0.00008 -0.00794 0.01351 0.00557 -2.56439 D17 2.76850 0.00022 -0.01044 0.00239 -0.00804 2.76045 D18 -0.47545 0.00021 -0.00719 0.01288 0.00569 -0.46976 D19 0.06682 0.00018 -0.00387 -0.00325 -0.00711 0.05970 D20 -3.07461 -0.00013 -0.00011 -0.00643 -0.00656 -3.08117 D21 -0.01226 -0.00011 0.00105 -0.00176 -0.00071 -0.01298 D22 3.12982 -0.00000 -0.00258 0.00446 0.00188 3.13169 D23 0.00547 0.00008 -0.00099 0.00175 0.00075 0.00622 D24 -3.11733 0.00014 -0.00286 0.00265 -0.00022 -3.11755 D25 -3.14049 -0.00001 0.00154 0.00044 0.00196 -3.13853 D26 0.01989 0.00004 -0.00033 0.00134 0.00099 0.02089 D27 -0.02580 -0.00004 0.00148 0.00260 0.00409 -0.02171 D28 3.11532 -0.00014 0.00500 -0.00342 0.00158 3.11690 D29 3.12020 0.00006 -0.00106 0.00391 0.00287 3.12307 D30 -0.02187 -0.00004 0.00246 -0.00210 0.00035 -0.02151 D31 -3.03175 0.00016 -0.00058 0.00253 0.00195 -3.02980 D32 0.10523 0.00006 0.00208 0.00115 0.00323 0.10846 D33 3.08684 0.00013 0.00136 0.00430 0.00564 3.09248 D34 0.05110 -0.00004 -0.00185 -0.00695 -0.00880 0.04230 D35 -0.07255 0.00008 0.00316 0.00345 0.00659 -0.06597 D36 -3.10829 -0.00009 -0.00005 -0.00780 -0.00785 -3.11614 D37 -3.12478 -0.00000 0.00104 -0.00277 -0.00177 -3.12654 D38 0.01666 0.00030 -0.00257 0.00029 -0.00231 0.01435 D39 -0.08719 -0.00010 0.00431 0.00761 0.01193 -0.07526 D40 3.05425 0.00020 0.00070 0.01067 0.01139 3.06564 D41 0.10368 -0.00028 0.00412 -0.02149 -0.01732 0.08635 D42 3.07337 -0.00006 -0.00278 -0.00383 -0.00661 3.06676 D43 -3.03746 -0.00018 0.00072 -0.01566 -0.01490 -3.05235 D44 -0.06777 0.00004 -0.00618 0.00199 -0.00418 -0.07195 D45 0.07394 -0.00008 0.00554 -0.00117 0.00436 0.07831 D46 -3.07030 0.00001 0.00495 0.00072 0.00568 -3.06462 D47 3.04341 -0.00002 -0.00098 0.01529 0.01436 3.05777 D48 -0.10083 0.00008 -0.00156 0.01718 0.01567 -0.08516 D49 -0.09948 -0.00008 -0.00288 -0.00015 -0.00303 -0.10251 D50 3.06219 -0.00022 -0.00148 -0.00464 -0.00611 3.05608 D51 0.01342 0.00003 -0.00066 -0.00002 -0.00067 0.01275 D52 3.13457 0.00014 -0.00208 0.00444 0.00239 3.13696 D53 -3.12555 -0.00008 -0.00008 -0.00192 -0.00198 -3.12752 D54 -0.00439 0.00004 -0.00149 0.00255 0.00108 -0.00331 D55 -3.14106 -0.00024 0.00164 -0.00884 -0.00722 3.13491 D56 0.02923 0.00012 0.00328 0.00874 0.01207 0.04130 D57 -0.00210 -0.00014 0.00105 -0.00696 -0.00591 -0.00802 D58 -3.11500 0.00022 0.00269 0.01062 0.01337 -3.10162 D59 3.12574 0.00021 -0.00097 0.00703 0.00606 3.13180 D60 -0.01588 0.00009 -0.00038 0.00208 0.00169 -0.01419 D61 0.00419 0.00008 0.00044 0.00259 0.00302 0.00721 D62 -3.13744 -0.00005 0.00102 -0.00236 -0.00134 -3.13878 D63 0.00249 -0.00008 0.00107 -0.00340 -0.00234 0.00015 D64 3.13887 -0.00014 -0.00000 -0.00689 -0.00689 3.13198 D65 -3.13907 0.00005 0.00047 0.00169 0.00215 -3.13692 D66 -0.00269 -0.00001 -0.00061 -0.00180 -0.00240 -0.00509 D67 0.00864 0.00014 0.00042 0.00616 0.00658 0.01521 D68 -3.13788 0.00023 -0.00079 0.01273 0.01193 -3.12595 D69 3.11946 -0.00013 -0.00145 -0.01231 -0.01369 3.10577 D70 -0.02705 -0.00004 -0.00266 -0.00574 -0.00834 -0.03539 D71 -2.08322 -0.00089 -0.09042 0.03947 -0.05097 -2.13419 D72 1.08794 -0.00054 -0.08867 0.05745 -0.03121 1.05674 D73 -0.00886 -0.00004 -0.00150 -0.00096 -0.00244 -0.01130 D74 3.13775 -0.00013 -0.00026 -0.00766 -0.00789 3.12986 D75 3.13796 0.00002 -0.00042 0.00254 0.00212 3.14008 D76 0.00138 -0.00007 0.00081 -0.00416 -0.00333 -0.00196 D77 -2.46455 0.00001 -0.02326 -0.02583 -0.04908 -2.51363 D78 1.72358 -0.00006 -0.02556 -0.02565 -0.05119 1.67238 D79 -0.35249 -0.00088 -0.02524 -0.03305 -0.05833 -0.41082 D80 -3.07676 -0.00002 -0.02218 -0.02926 -0.05143 -3.12819 D81 1.09512 -0.00018 -0.01914 -0.03427 -0.05340 1.04172 D82 -0.96510 -0.00009 -0.01908 -0.03225 -0.05131 -1.01642 D83 -1.00875 0.00007 -0.02071 -0.02711 -0.04781 -1.05656 D84 -3.12005 -0.00009 -0.01766 -0.03211 -0.04978 3.11335 D85 1.10291 -0.00001 -0.01760 -0.03009 -0.04770 1.05521 D86 1.09898 -0.00018 -0.02034 -0.03162 -0.05196 1.04702 D87 -1.01232 -0.00034 -0.01730 -0.03663 -0.05393 -1.06625 D88 -3.07255 -0.00026 -0.01724 -0.03460 -0.05185 -3.12439 D89 1.22754 0.00033 0.02382 0.02969 0.05358 1.28113 D90 -1.30967 0.00018 0.00497 0.00171 0.00661 -1.30306 D91 -2.93367 0.00011 0.02038 0.03075 0.05120 -2.88247 D92 0.81230 -0.00004 0.00153 0.00276 0.00422 0.81652 D93 -0.89477 0.00016 0.02075 0.03096 0.05178 -0.84299 D94 2.85120 0.00002 0.00190 0.00297 0.00480 2.85600 D95 -0.06104 -0.00011 0.00250 0.00574 0.00826 -0.05278 D96 3.05679 0.00032 -0.00609 0.01704 0.01098 3.06777 D97 -2.60514 -0.00027 -0.01692 -0.02185 -0.03880 -2.64394 D98 0.51269 0.00016 -0.02551 -0.01055 -0.03607 0.47662 D99 -3.04902 0.00050 -0.00809 0.01017 0.00207 -3.04695 D100 0.12016 -0.00004 0.00189 -0.00302 -0.00113 0.11903 D101 0.66534 -0.00021 0.03366 0.00030 0.03356 0.69889 D102 2.95138 -0.00005 -0.00611 0.01050 0.00480 2.95619 D103 -2.50170 0.00029 0.02445 0.01255 0.03659 -2.46511 D104 -0.21565 0.00046 -0.01531 0.02274 0.00783 -0.20781 Item Value Threshold Converged? Maximum Force 0.008018 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.430054 0.001800 NO RMS Displacement 0.098172 0.001200 NO Predicted change in Energy=-3.633840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.609122 -6.528298 2.126674 2 6 0 7.331905 -6.311297 3.440368 3 8 0 5.773398 -7.631741 2.267332 4 7 0 5.641406 -3.306917 0.570430 5 6 0 3.860618 -4.082323 1.981528 6 6 0 4.572269 -5.166063 2.277457 7 7 0 5.812482 -5.352645 1.737703 8 6 0 6.397119 -4.398460 0.901939 9 1 0 7.317538 -6.671494 1.329714 10 1 0 7.938172 -7.179573 3.668585 11 1 0 7.973176 -5.442094 3.372669 12 1 0 6.620300 -6.170236 4.246400 13 1 0 5.507113 -7.944301 1.413581 14 6 0 4.466446 -3.145187 1.069871 15 8 0 7.519281 -4.561246 0.509693 16 7 0 3.740511 -2.062646 0.743973 17 8 0 2.616837 -3.878232 2.516932 18 1 0 4.100029 -1.436622 0.057134 19 6 0 2.428358 -1.897654 1.196404 20 6 0 1.883235 -2.819222 2.075616 21 6 0 0.592368 -2.673234 2.539213 22 6 0 1.665222 -0.820122 0.776302 23 6 0 -0.162745 -1.594433 2.108594 24 6 0 0.362835 -0.669161 1.223941 25 8 0 2.237656 0.020518 -0.120958 26 1 0 -0.221047 0.163828 0.877774 27 6 0 2.354399 1.395096 0.223100 28 6 0 2.137775 2.198709 -1.049650 29 1 0 3.346212 1.570130 0.630786 30 1 0 1.623229 1.666942 0.966641 31 7 0 2.246374 3.626909 -0.851665 32 1 0 1.157108 1.981030 -1.443179 33 1 0 2.867947 1.902859 -1.792881 34 1 0 3.164757 3.986008 -0.711630 35 1 0 4.206202 -5.935074 2.927029 36 1 0 0.197983 -3.402165 3.221954 37 1 0 -1.171977 -1.481361 2.460106 38 6 0 1.246401 4.330419 -0.229940 39 7 0 0.176651 3.768517 0.138897 40 7 0 1.587643 5.669034 -0.055695 41 1 0 -0.488062 4.427423 0.496481 42 1 0 2.069227 6.067992 -0.835098 43 1 0 0.828529 6.245386 0.237876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515023 0.000000 3 O 1.391333 2.355531 0.000000 4 N 3.706166 4.485603 4.647688 0.000000 5 C 3.682138 4.375657 4.042126 2.400762 0.000000 6 C 2.455034 3.206168 2.742696 2.741062 1.329855 7 N 1.472445 2.475223 2.340152 2.361524 2.341568 8 C 2.465994 3.313064 3.564748 1.368382 2.774761 9 H 1.075873 2.141216 2.045867 3.834881 4.367948 10 H 2.137293 1.083303 2.618055 5.465451 5.391249 11 H 2.143125 1.082279 3.294746 4.224769 4.549438 12 H 2.149784 1.084421 2.601913 4.761259 4.135804 13 H 1.930801 3.178747 0.947360 4.715323 4.236554 14 C 4.141658 4.884093 4.824023 1.286906 1.440962 15 O 2.704128 3.418574 3.945293 2.259080 3.972591 16 N 5.484782 6.182208 6.121116 2.278536 2.371721 17 O 4.807649 5.385574 4.910703 3.641880 1.369417 18 H 6.041829 6.756756 6.787093 2.477361 3.280296 19 C 6.307698 6.968529 6.724279 3.563922 2.727740 20 C 6.007817 6.614011 6.191160 4.077657 2.348259 21 C 7.157726 7.711611 7.176613 5.456230 3.602499 22 C 7.671306 8.328358 8.093110 4.694313 4.112698 23 C 8.378636 8.955010 8.468298 6.243935 4.732144 24 C 8.611649 9.236567 8.879210 5.937014 4.945512 25 O 8.188318 8.872784 8.761419 4.809922 4.887510 26 H 9.643418 10.273325 9.931522 6.819742 5.992333 27 C 9.192738 9.721876 9.866723 5.747519 5.946669 28 C 10.307406 10.934324 10.993537 6.723987 7.183842 29 H 8.858261 9.268030 9.656290 5.390468 5.834324 30 H 9.662648 10.117342 10.265534 6.406403 6.252195 31 N 11.446934 11.960440 12.203493 7.850257 8.370485 32 H 10.718068 11.434153 11.290854 7.219829 7.470062 33 H 10.022161 10.713831 10.762693 6.357600 7.145205 34 H 11.422357 11.859119 12.274009 7.807959 8.534359 35 H 2.601251 3.189839 2.402078 3.810588 2.108575 36 H 7.216305 7.707373 7.062993 6.055618 3.926343 37 H 9.280531 9.828794 9.279147 7.302446 5.685160 38 C 12.337915 12.796509 13.031628 8.847913 9.082893 39 N 12.302534 12.794531 12.877099 8.950505 8.865810 40 N 13.369850 13.738535 14.136039 9.868775 10.217908 41 H 13.155051 13.606559 13.702745 9.868934 9.671202 42 H 13.713106 14.114609 14.526825 10.130394 10.685100 43 H 14.147431 14.498970 14.870947 10.701442 10.903919 6 7 8 9 10 6 C 0.000000 7 N 1.365385 0.000000 8 C 2.410673 1.396700 0.000000 9 H 3.271245 2.042306 2.489346 0.000000 10 H 4.161582 3.403605 4.214707 2.472579 0.000000 11 H 3.583553 2.711036 3.110889 2.472842 1.762846 12 H 3.013226 2.759454 3.791361 3.040470 1.757674 13 H 3.055949 2.629636 3.691460 2.214658 3.402925 14 C 2.356566 2.670334 2.307898 4.542146 5.923045 15 O 3.489366 2.246660 1.199834 2.272946 4.124282 16 N 3.560139 4.013060 3.540981 5.863420 7.235789 17 O 2.353629 3.604613 4.143595 5.595390 6.367241 18 H 4.365956 4.592607 3.842239 6.275007 7.794575 19 C 4.055555 4.866442 4.700192 6.834574 8.022991 20 C 3.574815 4.687366 4.924091 6.702837 7.629710 21 C 4.703437 5.922098 6.273134 7.916874 8.691571 22 C 5.439816 6.218345 5.933898 8.154355 9.389239 23 C 5.933415 7.068596 7.235358 9.074020 9.962540 24 C 6.249108 7.204000 7.100982 9.187333 10.283358 25 O 6.172798 6.716016 6.154252 8.526000 9.934678 26 H 7.303610 8.220366 8.038357 10.186076 11.326385 27 C 7.224135 7.732035 7.097162 9.535577 10.796982 28 C 8.440158 8.848488 8.091561 10.543805 11.994103 29 H 7.042090 7.431861 6.708623 9.175200 10.337872 30 H 7.556787 8.210906 7.719023 10.103786 11.199992 31 N 9.618604 10.002717 9.203824 11.684701 13.023412 32 H 8.751423 9.250584 8.582261 10.977523 12.491181 33 H 8.333188 8.589391 7.708679 10.152290 11.748419 34 H 9.730166 10.011000 9.129681 11.618736 12.908988 35 H 1.071133 2.081791 3.355933 3.574093 4.003283 36 H 4.810176 6.126171 6.693607 8.059600 8.624315 37 H 6.826913 8.018190 8.260059 10.014346 10.813179 38 C 10.369745 10.884964 10.198254 12.662280 13.872931 39 N 10.184381 10.840404 10.294464 12.704493 13.876620 40 N 11.478280 11.939135 11.198329 13.676246 14.808314 41 H 10.991533 11.699880 11.201176 13.594397 14.689656 42 H 11.922970 12.290737 11.458385 13.947247 15.173188 43 H 12.181816 12.712339 12.030862 14.496384 15.573898 11 12 13 14 15 11 H 0.000000 12 H 1.767448 0.000000 13 H 4.022503 3.522975 0.000000 14 C 4.782866 4.886752 4.922664 0.000000 15 O 3.029611 4.166533 4.038675 3.411572 0.000000 16 N 6.020478 6.118208 6.177631 1.343535 4.536186 17 O 5.645203 4.926668 5.109207 2.460162 5.341299 18 H 6.483659 6.805058 6.794830 2.019676 4.653962 19 C 6.931391 6.717872 6.788802 2.392938 5.786518 20 C 6.756418 6.195271 6.311673 2.791193 6.103424 21 C 7.927015 7.174920 7.294238 4.170155 7.460942 22 C 8.239783 8.075772 8.119124 3.652255 6.952488 23 C 9.088212 8.456825 8.541145 4.991312 8.388801 24 C 9.236622 8.863010 8.912195 4.795212 8.177603 25 O 8.656890 8.752532 8.745427 4.050588 7.020387 26 H 10.236999 9.913225 9.941864 5.740999 9.076039 27 C 9.393487 9.571786 9.928806 5.078576 7.888989 28 C 10.582564 10.871081 10.968163 6.202604 8.780043 29 H 8.837307 9.149075 9.788088 4.866409 7.417745 30 H 9.831031 9.856414 10.375948 5.590271 8.588513 31 N 11.527709 11.878786 12.233424 7.381213 9.833755 32 H 11.169330 11.342880 11.206954 6.598882 9.332327 33 H 10.329307 10.757692 10.687056 6.019411 8.289837 34 H 11.344227 11.818296 12.342424 7.464722 9.670008 35 H 3.825142 2.761142 2.831940 3.361582 4.325206 36 H 8.039755 7.068088 7.217207 4.787200 7.893113 37 H 10.007697 9.268008 9.352810 6.040934 9.424848 38 C 12.398802 12.616662 13.096701 8.242747 10.906777 39 N 12.493135 12.536786 12.931696 8.189527 11.110205 40 N 13.265966 13.564806 14.242328 9.340498 11.839030 41 H 13.314366 13.300416 13.778343 9.067543 12.038018 42 H 13.603088 14.011000 14.602054 9.708668 12.020493 43 H 14.052405 14.274471 14.987283 10.104925 12.713117 16 17 18 19 20 16 N 0.000000 17 O 2.775317 0.000000 18 H 0.996447 3.769871 0.000000 19 C 1.397735 2.387888 2.074843 0.000000 20 C 2.407314 1.361776 3.301520 1.385446 0.000000 21 C 3.675121 2.356054 4.471422 2.403231 1.379337 22 C 2.419037 3.645189 2.612578 1.385618 2.394191 23 C 4.161349 3.620574 4.733354 2.763666 2.384791 24 C 3.685222 4.129223 3.989619 2.403401 2.767621 25 O 2.710397 4.722552 2.371373 2.334779 3.607586 26 H 4.546321 5.203717 4.680448 3.372029 3.842059 27 C 3.761462 5.756607 3.330675 3.434384 4.627557 28 C 4.893362 7.062522 4.276803 4.680746 5.917069 29 H 3.655864 5.811556 3.152440 3.631516 4.847087 30 H 4.294449 5.842911 4.073556 3.661607 4.628509 31 N 6.095043 8.234794 5.468209 5.894786 7.088967 32 H 5.273417 7.221097 4.753112 4.860830 5.995966 33 H 4.787716 7.215162 4.011573 4.855200 6.183282 34 H 6.247919 8.518809 5.556137 6.228993 7.464731 35 H 4.469709 2.631513 5.337007 4.738835 3.978645 36 H 4.525949 2.564089 5.394944 3.367637 2.119903 37 H 5.235986 4.483673 5.793990 3.838314 3.357383 38 C 6.931116 8.763866 6.440837 6.497721 7.539132 39 N 6.860735 8.371519 6.518670 6.188215 7.075424 40 N 8.065556 9.941224 7.537584 7.715525 8.756732 41 H 7.750037 9.094313 7.458595 7.000142 7.786564 42 H 8.449493 10.510155 7.825566 8.228457 9.353579 43 H 8.818116 10.529947 8.351564 8.353881 9.308964 21 22 23 24 25 21 C 0.000000 22 C 2.773607 0.000000 23 C 1.385438 2.390821 0.000000 24 C 2.408097 1.385417 1.383826 0.000000 25 O 4.127927 1.356257 3.652520 2.408187 0.000000 26 H 3.386878 2.129898 2.147044 1.074533 2.657674 27 C 5.002043 2.384992 4.339169 3.037954 1.421784 28 C 6.245322 3.559599 5.445624 4.067469 2.370013 29 H 5.406653 2.925783 4.950875 3.777141 2.048247 30 H 4.729988 2.494690 3.889772 2.666866 2.066666 31 N 7.343405 4.771174 6.467566 5.129530 3.679683 32 H 6.151468 3.609810 5.209707 3.842905 2.599896 33 H 6.699696 3.932159 6.052905 4.689572 2.595342 34 H 7.844149 5.249898 7.082885 5.767825 4.115036 35 H 4.883626 6.102864 6.212785 6.738087 6.973842 36 H 1.073786 3.847201 2.153506 3.389475 5.200970 37 H 2.130665 3.364837 1.074660 2.131530 4.532453 38 C 7.559572 5.264599 6.523673 5.281123 4.423767 39 N 6.886980 4.865977 5.723298 4.572196 4.285180 40 N 8.793040 6.542735 7.778558 6.581059 5.686169 41 H 7.467222 5.679054 6.242395 5.218083 5.218389 42 H 9.485575 7.085616 8.506456 7.248493 6.091823 43 H 9.213778 7.135219 8.120651 7.000011 6.392447 26 27 28 29 30 26 H 0.000000 27 C 2.928744 0.000000 28 C 3.663297 1.520728 0.000000 29 H 3.842399 1.086526 2.163168 0.000000 30 H 2.380884 1.077665 2.147781 1.758079 0.000000 31 N 4.590432 2.479472 1.445942 2.763629 2.745181 32 H 3.253977 2.133849 1.078868 3.043411 2.474501 33 H 4.438301 2.141433 1.083084 2.492711 3.036436 34 H 5.347798 2.871102 2.088873 2.769743 3.251303 35 H 7.810031 8.029433 9.287130 7.895594 8.264715 36 H 4.288015 6.054500 7.306106 6.430336 5.728317 37 H 2.472789 5.070850 6.067598 5.750830 4.467149 38 C 4.554220 3.170020 2.451665 3.573410 2.944133 39 N 3.701066 3.222236 2.779019 3.888571 2.682232 40 N 5.869414 4.351114 3.651541 4.512742 4.130760 41 H 4.288931 4.165252 3.775275 4.783704 3.506972 42 H 6.560370 4.799695 3.875834 4.900028 4.776445 43 H 6.204549 5.084664 4.443809 5.324577 4.703700 31 32 33 34 35 31 N 0.000000 32 H 2.060414 0.000000 33 H 2.060240 1.747962 0.000000 34 H 0.995987 2.930146 2.365737 0.000000 35 H 10.466660 9.542558 9.246711 10.618489 0.000000 36 H 8.378435 7.187641 7.773066 8.880312 4.750625 37 H 6.981932 5.713880 6.772136 7.665461 6.998456 38 C 1.371647 2.645666 3.311381 2.007669 11.140342 39 N 2.298917 2.580575 3.802041 3.114398 10.870632 40 N 2.288617 3.963817 4.340630 2.397940 12.264127 41 H 3.152056 3.528980 4.783032 3.872656 11.632928 42 H 2.447559 4.231428 4.347831 2.355863 12.759070 43 H 3.170773 4.595502 5.209677 3.385899 12.922996 36 37 38 39 40 36 H 0.000000 37 H 2.479252 0.000000 38 C 8.532738 6.845559 0.000000 39 N 7.805407 5.896442 1.263384 0.000000 40 N 9.744783 8.066778 1.392372 2.375022 0.000000 41 H 8.318732 6.263967 1.882938 1.001931 2.480937 42 H 10.471156 8.851921 2.015545 3.133384 0.999280 43 H 10.118179 8.285103 2.015085 2.563127 0.997306 41 42 43 41 H 0.000000 42 H 3.317273 0.000000 43 H 2.259486 1.649871 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.806763 -0.692112 0.108654 2 6 0 -6.217385 -0.849103 1.558495 3 8 0 -6.413103 0.455201 -0.393175 4 7 0 -2.254139 -1.619410 -0.395971 5 6 0 -2.409034 0.726757 0.088971 6 6 0 -3.732514 0.620022 0.163290 7 7 0 -4.345856 -0.582894 -0.039391 8 6 0 -3.611713 -1.746375 -0.280462 9 1 0 -6.088149 -1.563723 -0.455810 10 1 0 -7.292291 -0.968762 1.620174 11 1 0 -5.740906 -1.721040 1.987472 12 1 0 -5.938273 0.029610 2.129395 13 1 0 -6.387280 0.444565 -1.340123 14 6 0 -1.683646 -0.479373 -0.219952 15 8 0 -4.181252 -2.798087 -0.375999 16 7 0 -0.348548 -0.372226 -0.325390 17 8 0 -1.777996 1.924859 0.293043 18 1 0 0.172572 -1.171106 -0.613718 19 6 0 0.296722 0.863841 -0.228295 20 6 0 -0.436032 2.000085 0.074169 21 6 0 0.180801 3.229237 0.180346 22 6 0 1.663775 0.966199 -0.429855 23 6 0 1.547481 3.320118 -0.027903 24 6 0 2.293436 2.196936 -0.339331 25 8 0 2.317695 -0.172351 -0.769747 26 1 0 3.351900 2.262294 -0.512543 27 6 0 3.385481 -0.609543 0.061015 28 6 0 4.442771 -1.218833 -0.846463 29 1 0 3.003105 -1.345357 0.763088 30 1 0 3.799733 0.215105 0.617534 31 7 0 5.590844 -1.726703 -0.129006 32 1 0 4.780200 -0.471937 -1.548064 33 1 0 4.008098 -2.034179 -1.411567 34 1 0 5.456525 -2.572281 0.379862 35 1 0 -4.366942 1.459047 0.365440 36 1 0 -0.412865 4.091705 0.418515 37 1 0 2.031068 4.277054 0.044977 38 6 0 6.526413 -0.873538 0.398473 39 7 0 6.448733 0.375958 0.228573 40 7 0 7.496137 -1.556821 1.127484 41 1 0 7.247924 0.854203 0.597953 42 1 0 7.784087 -2.417556 0.709416 43 1 0 8.279792 -0.995838 1.384003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5226128 0.0822219 0.0732462 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2137.7026315474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999969 0.007857 -0.000419 -0.000819 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64535747 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0014 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 -0.000825270 0.000342453 -0.000710025 2 6 -0.000160409 -0.000858710 0.000293950 3 8 0.000692368 -0.000532818 0.001830805 4 7 0.000429793 -0.000034298 -0.000459209 5 6 0.000445029 -0.000371523 0.000075087 6 6 -0.001773251 -0.000084987 0.001109510 7 7 0.002335885 -0.000485562 -0.001102191 8 6 -0.002038606 0.001485545 0.000933157 9 1 0.000454080 0.000061447 -0.000180158 10 1 0.000042543 -0.000183780 0.000135917 11 1 -0.000074912 0.000311824 -0.000357632 12 1 -0.000180722 0.000342305 0.000363178 13 1 -0.000318179 0.000012339 -0.001174888 14 6 -0.000484309 -0.000909580 0.000902248 15 8 0.001834618 -0.000773008 -0.000690927 16 7 -0.000033505 0.001193494 -0.001279280 17 8 0.000170987 0.000269544 0.000028684 18 1 -0.000007534 -0.000707996 0.000555561 19 6 0.000103336 0.000550789 0.000152035 20 6 0.000038538 -0.000460662 0.000278287 21 6 -0.000066168 -0.000229128 -0.000060307 22 6 -0.000856961 -0.001564884 -0.000301292 23 6 -0.000612086 0.000054986 0.000187042 24 6 0.000288480 0.000282583 0.000484494 25 8 0.000673757 0.003483431 0.000470324 26 1 -0.000044531 -0.000255810 -0.000008509 27 6 -0.000012132 -0.001486466 -0.000599978 28 6 -0.000093551 0.000047801 -0.000107623 29 1 0.000065142 -0.000201018 -0.000053120 30 1 -0.000579948 -0.000015180 -0.000038304 31 7 0.000934138 -0.000806728 -0.001377180 32 1 -0.000279916 -0.000147334 0.000063338 33 1 0.000265168 0.000183149 -0.000332248 34 1 0.000132898 -0.000132448 0.000175209 35 1 -0.000030841 0.000250269 -0.000244814 36 1 0.000151291 0.000096198 -0.000106547 37 1 0.000217136 0.000108356 -0.000055089 38 6 0.000312244 0.001749319 0.001942254 39 7 0.000303478 0.000226590 -0.000059660 40 7 -0.001434477 -0.001431698 -0.001660704 41 1 -0.000331252 -0.000033368 -0.000062108 42 1 -0.000023708 0.000357154 0.000796491 43 1 0.000371359 0.000297411 0.000244219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483431 RMS 0.000776984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046603 RMS 0.000442688 Search for a local minimum. Step number 23 out of a maximum of 233 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 22 23 DE= -3.69D-04 DEPred=-3.63D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D+00 7.2695D-01 Trust test= 1.02D+00 RLast= 2.42D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00242 0.00265 0.00336 0.00526 0.00675 Eigenvalues --- 0.00884 0.00959 0.01049 0.01150 0.01233 Eigenvalues --- 0.01286 0.01307 0.01475 0.01594 0.01624 Eigenvalues --- 0.01729 0.01854 0.01864 0.02001 0.02071 Eigenvalues --- 0.02129 0.02138 0.02207 0.02319 0.02354 Eigenvalues --- 0.02440 0.02567 0.02707 0.02914 0.03183 Eigenvalues --- 0.04165 0.04586 0.05362 0.05394 0.05498 Eigenvalues --- 0.05554 0.05693 0.05750 0.06003 0.08392 Eigenvalues --- 0.08631 0.09557 0.11305 0.12823 0.13775 Eigenvalues --- 0.14342 0.14549 0.15333 0.15759 0.15914 Eigenvalues --- 0.15972 0.15999 0.16019 0.16047 0.16057 Eigenvalues --- 0.16118 0.16203 0.16750 0.18978 0.20704 Eigenvalues --- 0.21745 0.22106 0.22174 0.22435 0.23311 Eigenvalues --- 0.23570 0.23621 0.24132 0.24683 0.24946 Eigenvalues --- 0.24951 0.25003 0.25389 0.25644 0.25947 Eigenvalues --- 0.27351 0.27628 0.28083 0.28943 0.31804 Eigenvalues --- 0.33330 0.33549 0.33580 0.33609 0.33766 Eigenvalues --- 0.33817 0.34243 0.34473 0.35012 0.35400 Eigenvalues --- 0.35772 0.36939 0.37060 0.37635 0.38786 Eigenvalues --- 0.38931 0.38937 0.39074 0.39836 0.39932 Eigenvalues --- 0.40512 0.42126 0.42409 0.42589 0.43524 Eigenvalues --- 0.44229 0.45178 0.45638 0.46975 0.48857 Eigenvalues --- 0.48984 0.49087 0.49986 0.52098 0.56215 Eigenvalues --- 0.56668 0.56904 0.57539 0.58689 0.62397 Eigenvalues --- 0.68914 0.75980 0.86250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 RFO step: Lambda=-2.78336661D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70081 0.63263 -0.33344 Iteration 1 RMS(Cart)= 0.08761746 RMS(Int)= 0.00128870 Iteration 2 RMS(Cart)= 0.00376076 RMS(Int)= 0.00015382 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00015381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86298 0.00014 -0.00147 0.00234 0.00087 2.86385 R2 2.62924 0.00025 -0.00196 0.00342 0.00145 2.63069 R3 2.78252 0.00026 0.00111 -0.00241 -0.00130 2.78122 R4 2.03311 0.00042 -0.00029 0.00079 0.00051 2.03361 R5 2.04715 0.00020 0.00003 0.00025 0.00029 2.04744 R6 2.04521 0.00023 -0.00061 0.00129 0.00069 2.04590 R7 2.04926 0.00043 -0.00023 0.00118 0.00094 2.05020 R8 1.79025 0.00114 -0.00107 0.00226 0.00119 1.79144 R9 2.58587 0.00018 0.00064 -0.00150 -0.00086 2.58501 R10 2.43190 0.00071 -0.00031 0.00174 0.00143 2.43333 R11 2.51306 -0.00006 0.00068 -0.00085 -0.00017 2.51289 R12 2.72302 -0.00014 0.00054 -0.00160 -0.00106 2.72197 R13 2.58782 -0.00029 0.00091 -0.00173 -0.00082 2.58700 R14 2.58020 0.00177 -0.00216 0.00578 0.00362 2.58382 R15 2.02415 -0.00032 0.00040 -0.00085 -0.00045 2.02369 R16 2.63938 0.00029 -0.00133 0.00199 0.00066 2.64005 R17 2.26736 0.00205 -0.00071 0.00273 0.00202 2.26938 R18 2.53891 0.00139 -0.00060 0.00210 0.00149 2.54040 R19 1.88301 -0.00083 0.00052 -0.00176 -0.00124 1.88177 R20 2.64134 0.00069 -0.00161 0.00241 0.00080 2.64214 R21 2.57338 0.00002 -0.00022 0.00034 0.00012 2.57350 R22 2.61811 0.00078 -0.00082 0.00198 0.00116 2.61927 R23 2.61844 0.00107 -0.00071 0.00107 0.00036 2.61880 R24 2.60657 -0.00001 0.00004 -0.00028 -0.00025 2.60632 R25 2.61810 -0.00004 0.00036 -0.00034 0.00002 2.61812 R26 2.02916 -0.00019 0.00007 -0.00039 -0.00032 2.02884 R27 2.61806 0.00022 -0.00120 0.00170 0.00050 2.61856 R28 2.56295 0.00182 -0.00144 0.00338 0.00194 2.56490 R29 2.61505 -0.00005 0.00032 -0.00070 -0.00038 2.61467 R30 2.03081 -0.00021 0.00016 -0.00048 -0.00032 2.03049 R31 2.03057 -0.00017 0.00015 -0.00038 -0.00023 2.03035 R32 2.68678 -0.00164 0.00117 -0.00567 -0.00450 2.68228 R33 2.87376 0.00046 -0.00062 0.00196 0.00134 2.87510 R34 2.05324 0.00001 0.00007 -0.00010 -0.00003 2.05320 R35 2.03649 0.00036 0.00078 -0.00096 -0.00018 2.03631 R36 2.73243 0.00024 -0.00185 0.00337 0.00152 2.73395 R37 2.03877 0.00026 -0.00024 0.00074 0.00050 2.03927 R38 2.04673 0.00036 -0.00010 0.00072 0.00062 2.04735 R39 1.88214 0.00010 -0.00073 0.00138 0.00064 1.88279 R40 2.59204 0.00173 -0.00489 0.00939 0.00450 2.59654 R41 2.38745 -0.00010 -0.00043 0.00030 -0.00013 2.38732 R42 2.63120 -0.00109 0.00457 -0.00942 -0.00485 2.62635 R43 1.89338 0.00018 -0.00030 0.00061 0.00030 1.89368 R44 1.88837 -0.00049 0.00105 -0.00213 -0.00108 1.88729 R45 1.88463 -0.00004 0.00056 -0.00095 -0.00039 1.88424 A1 1.88862 -0.00055 -0.00209 0.00332 0.00122 1.88983 A2 1.95284 -0.00033 0.00006 -0.00319 -0.00313 1.94971 A3 1.92543 0.00018 0.00082 -0.00140 -0.00056 1.92487 A4 1.91235 0.00072 -0.00062 0.00272 0.00209 1.91444 A5 1.94426 0.00003 -0.00030 0.00015 -0.00015 1.94411 A6 1.84090 -0.00003 0.00222 -0.00175 0.00048 1.84138 A7 1.91226 0.00020 -0.00019 0.00285 0.00266 1.91492 A8 1.92141 -0.00068 0.00006 -0.00487 -0.00481 1.91660 A9 1.92845 0.00027 -0.00078 0.00300 0.00221 1.93066 A10 1.90211 0.00025 -0.00020 0.00131 0.00111 1.90322 A11 1.89117 -0.00006 0.00022 0.00031 0.00053 1.89170 A12 1.90799 0.00004 0.00090 -0.00253 -0.00163 1.90636 A13 1.91706 -0.00062 -0.00093 -0.00195 -0.00288 1.91418 A14 2.10651 0.00005 0.00045 -0.00094 -0.00052 2.10599 A15 2.03286 0.00043 -0.00086 0.00192 0.00106 2.03391 A16 2.11822 -0.00004 -0.00022 0.00055 0.00034 2.11856 A17 2.13210 -0.00038 0.00108 -0.00249 -0.00142 2.13069 A18 2.10536 -0.00016 0.00068 -0.00149 -0.00082 2.10455 A19 2.13783 -0.00004 0.00022 0.00023 0.00045 2.13828 A20 2.03986 0.00021 -0.00088 0.00124 0.00036 2.04022 A21 2.08991 -0.00026 0.00186 -0.00446 -0.00262 2.08729 A22 2.06812 0.00070 -0.00264 0.00568 0.00301 2.07113 A23 2.12164 -0.00045 0.00068 -0.00200 -0.00135 2.12029 A24 2.04739 0.00025 -0.00056 0.00143 0.00085 2.04824 A25 2.14783 0.00034 0.00086 -0.00020 0.00065 2.14849 A26 2.08797 -0.00059 -0.00029 -0.00122 -0.00152 2.08645 A27 2.15037 -0.00013 -0.00035 0.00032 -0.00004 2.15032 A28 2.09490 -0.00026 0.00126 -0.00274 -0.00146 2.09343 A29 2.03792 0.00039 -0.00090 0.00240 0.00148 2.03940 A30 2.06970 -0.00025 0.00276 -0.00465 -0.00187 2.06783 A31 2.12214 -0.00014 -0.00051 0.00046 -0.00007 2.12206 A32 2.08021 0.00039 -0.00347 0.00599 0.00254 2.08275 A33 2.06972 0.00045 -0.00119 0.00200 0.00081 2.07053 A34 2.09009 -0.00076 0.00189 -0.00363 -0.00176 2.08833 A35 2.10678 0.00110 -0.00309 0.00561 0.00253 2.10931 A36 2.08631 -0.00035 0.00121 -0.00198 -0.00077 2.08554 A37 2.10712 0.00043 -0.00065 0.00150 0.00084 2.10797 A38 2.06865 -0.00059 0.00217 -0.00386 -0.00168 2.06698 A39 2.10728 0.00015 -0.00156 0.00239 0.00083 2.10811 A40 2.08062 0.00017 0.00016 -0.00017 -0.00001 2.08061 A41 2.07782 -0.00017 0.00049 -0.00092 -0.00043 2.07739 A42 2.12473 0.00000 -0.00064 0.00108 0.00044 2.12518 A43 2.09962 -0.00034 0.00100 -0.00167 -0.00068 2.09894 A44 2.03771 0.00120 -0.00556 0.00593 0.00037 2.03808 A45 2.14480 -0.00084 0.00474 -0.00408 0.00065 2.14545 A46 2.10870 -0.00013 0.00105 -0.00185 -0.00080 2.10790 A47 2.08531 0.00017 -0.00075 0.00159 0.00083 2.08615 A48 2.08913 -0.00003 -0.00029 0.00026 -0.00003 2.08909 A49 2.08374 0.00050 -0.00184 0.00328 0.00144 2.08518 A50 2.08426 -0.00014 0.00134 -0.00117 0.00017 2.08443 A51 2.11519 -0.00036 0.00049 -0.00212 -0.00163 2.11356 A52 2.06440 0.00075 -0.00803 0.01071 0.00268 2.06709 A53 1.87200 0.00056 -0.00077 0.00194 0.00117 1.87317 A54 1.89811 -0.00028 -0.00023 -0.00050 -0.00072 1.89739 A55 1.93385 -0.00021 -0.00209 0.00273 0.00063 1.93448 A56 1.93792 0.00000 0.00153 0.00006 0.00160 1.93952 A57 1.92570 -0.00032 0.00233 -0.00592 -0.00358 1.92211 A58 1.89633 0.00025 -0.00082 0.00176 0.00095 1.89728 A59 1.97867 -0.00017 -0.00181 0.00288 0.00106 1.97973 A60 1.90513 -0.00023 0.00012 -0.00236 -0.00224 1.90290 A61 1.91128 0.00038 0.00126 0.00127 0.00254 1.91382 A62 1.89389 0.00021 -0.00153 0.00317 0.00163 1.89553 A63 1.88928 -0.00021 0.00221 -0.00561 -0.00340 1.88589 A64 1.88323 0.00002 -0.00020 0.00057 0.00038 1.88361 A65 2.03155 0.00006 0.00159 -0.00288 -0.00156 2.03000 A66 2.11053 -0.00029 -0.00036 -0.00035 -0.00098 2.10956 A67 2.00819 0.00013 0.00035 -0.00278 -0.00273 2.00545 A68 2.11942 -0.00060 -0.00160 0.00273 0.00109 2.12051 A69 1.95104 0.00108 -0.00019 0.00086 0.00063 1.95167 A70 2.21251 -0.00047 0.00168 -0.00319 -0.00155 2.21096 A71 1.95353 0.00043 -0.00124 0.00293 0.00169 1.95521 A72 1.98705 0.00099 -0.00871 0.02098 0.01129 1.99834 A73 1.98875 0.00055 -0.00652 0.01620 0.00870 1.99744 A74 1.94518 -0.00049 -0.00408 0.01406 0.00852 1.95370 D1 1.07547 -0.00016 0.00697 -0.01959 -0.01262 1.06285 D2 -3.11614 -0.00015 0.00665 -0.01922 -0.01257 -3.12872 D3 -1.00697 -0.00038 0.00730 -0.02362 -0.01632 -1.02329 D4 -3.09919 0.00016 0.00482 -0.01599 -0.01117 -3.11036 D5 -1.00762 0.00017 0.00450 -0.01562 -0.01112 -1.01874 D6 1.10156 -0.00005 0.00514 -0.02002 -0.01487 1.08669 D7 -1.05555 0.00004 0.00818 -0.02105 -0.01287 -1.06842 D8 1.03602 0.00005 0.00785 -0.02068 -0.01283 1.02319 D9 -3.13799 -0.00018 0.00850 -0.02508 -0.01658 3.12862 D10 -2.85356 -0.00019 0.00414 -0.00879 -0.00465 -2.85820 D11 1.29613 0.00012 0.00577 -0.00863 -0.00286 1.29327 D12 -0.73412 -0.00031 0.00360 -0.00824 -0.00464 -0.73876 D13 -1.42886 0.00027 -0.00375 0.00725 0.00351 -1.42535 D14 1.62411 0.00017 -0.00517 -0.00273 -0.00792 1.61619 D15 0.66583 -0.00015 -0.00679 0.01119 0.00441 0.67024 D16 -2.56439 -0.00025 -0.00821 0.00121 -0.00701 -2.57140 D17 2.76045 0.00025 -0.00620 0.01180 0.00561 2.76607 D18 -0.46976 0.00015 -0.00763 0.00181 -0.00581 -0.47558 D19 0.05970 0.00018 -0.00106 0.01307 0.01202 0.07173 D20 -3.08117 -0.00015 0.00187 0.00447 0.00634 -3.07482 D21 -0.01298 -0.00004 0.00108 -0.00547 -0.00439 -0.01737 D22 3.13169 -0.00004 -0.00269 0.00337 0.00068 3.13237 D23 0.00622 0.00009 -0.00104 0.00608 0.00505 0.01126 D24 -3.11755 0.00010 -0.00229 0.00779 0.00550 -3.11205 D25 -3.13853 0.00002 0.00068 0.00069 0.00136 -3.13716 D26 0.02089 0.00004 -0.00057 0.00240 0.00182 0.02271 D27 -0.02171 -0.00009 -0.00000 -0.00446 -0.00446 -0.02617 D28 3.11690 -0.00010 0.00365 -0.01304 -0.00939 3.10751 D29 3.12307 -0.00003 -0.00173 0.00098 -0.00076 3.12231 D30 -0.02151 -0.00003 0.00192 -0.00760 -0.00569 -0.02720 D31 -3.02980 0.00011 -0.00106 0.00973 0.00866 -3.02114 D32 0.10846 0.00004 0.00075 0.00403 0.00478 0.11324 D33 3.09248 -0.00001 -0.00056 -0.00829 -0.00882 3.08365 D34 0.04230 0.00003 0.00111 0.00162 0.00271 0.04501 D35 -0.06597 -0.00003 0.00064 -0.00991 -0.00926 -0.07522 D36 -3.11614 0.00001 0.00231 -0.00001 0.00228 -3.11387 D37 -3.12654 -0.00007 0.00138 -0.00107 0.00034 -3.12620 D38 0.01435 0.00025 -0.00143 0.00723 0.00581 0.02017 D39 -0.07526 -0.00016 -0.00001 -0.01136 -0.01137 -0.08663 D40 3.06564 0.00016 -0.00283 -0.00307 -0.00590 3.05974 D41 0.08635 -0.00003 0.00858 -0.01288 -0.00429 0.08206 D42 3.06676 0.00005 -0.00032 0.00058 0.00027 3.06703 D43 -3.05235 -0.00003 0.00505 -0.00459 0.00046 -3.05189 D44 -0.07195 0.00005 -0.00384 0.00886 0.00502 -0.06692 D45 0.07831 -0.00010 0.00326 -0.00704 -0.00376 0.07454 D46 -3.06462 -0.00002 0.00238 -0.00234 0.00006 -3.06456 D47 3.05777 -0.00008 -0.00510 0.00554 0.00044 3.05821 D48 -0.08516 0.00001 -0.00598 0.01024 0.00426 -0.08090 D49 -0.10251 -0.00009 -0.00147 -0.00180 -0.00327 -0.10578 D50 3.05608 -0.00011 0.00061 -0.00396 -0.00334 3.05275 D51 0.01275 0.00006 -0.00034 0.00294 0.00259 0.01534 D52 3.13696 0.00007 -0.00243 0.00508 0.00264 3.13960 D53 -3.12752 -0.00003 0.00053 -0.00171 -0.00118 -3.12870 D54 -0.00331 -0.00001 -0.00155 0.00043 -0.00113 -0.00445 D55 3.13491 0.00000 0.00351 -0.00491 -0.00139 3.13352 D56 0.04130 -0.00027 -0.00091 -0.00897 -0.00994 0.03137 D57 -0.00802 0.00008 0.00264 -0.00021 0.00242 -0.00560 D58 -3.10162 -0.00019 -0.00178 -0.00428 -0.00612 -3.10775 D59 3.13180 -0.00002 -0.00261 0.00229 -0.00033 3.13147 D60 -0.01419 0.00003 -0.00082 0.00133 0.00050 -0.01369 D61 0.00721 -0.00004 -0.00054 0.00014 -0.00040 0.00681 D62 -3.13878 0.00001 0.00125 -0.00082 0.00044 -3.13834 D63 0.00015 0.00003 0.00158 -0.00092 0.00068 0.00083 D64 3.13198 0.00007 0.00206 -0.00147 0.00059 3.13258 D65 -3.13692 -0.00002 -0.00026 0.00007 -0.00018 -3.13710 D66 -0.00509 0.00002 0.00022 -0.00048 -0.00027 -0.00535 D67 0.01521 -0.00009 -0.00162 -0.00052 -0.00214 0.01307 D68 -3.12595 -0.00006 -0.00422 0.00666 0.00245 -3.12350 D69 3.10577 0.00026 0.00290 0.00410 0.00694 3.11271 D70 -0.03539 0.00029 0.00030 0.01127 0.01153 -0.02386 D71 -2.13419 -0.00034 -0.05931 -0.02923 -0.08854 -2.22273 D72 1.05674 -0.00063 -0.06379 -0.03349 -0.09729 0.95945 D73 -0.01130 0.00003 -0.00050 0.00110 0.00058 -0.01071 D74 3.12986 -0.00000 0.00214 -0.00621 -0.00408 3.12577 D75 3.14008 -0.00001 -0.00098 0.00164 0.00066 3.14074 D76 -0.00196 -0.00005 0.00167 -0.00566 -0.00400 -0.00596 D77 -2.51363 0.00000 -0.00450 0.01213 0.00764 -2.50599 D78 1.67238 -0.00016 -0.00576 0.01122 0.00546 1.67784 D79 -0.41082 -0.00016 -0.00337 0.00773 0.00436 -0.40646 D80 -3.12819 0.00003 -0.00290 0.00014 -0.00275 -3.13094 D81 1.04172 0.00003 0.00020 -0.00414 -0.00395 1.03777 D82 -1.01642 -0.00008 -0.00038 -0.00419 -0.00457 -1.02099 D83 -1.05656 0.00003 -0.00277 0.00075 -0.00201 -1.05857 D84 3.11335 0.00003 0.00033 -0.00353 -0.00321 3.11015 D85 1.05521 -0.00009 -0.00025 -0.00358 -0.00382 1.05139 D86 1.04702 0.00013 -0.00122 -0.00092 -0.00215 1.04487 D87 -1.06625 0.00013 0.00187 -0.00521 -0.00335 -1.06960 D88 -3.12439 0.00001 0.00130 -0.00526 -0.00396 -3.12836 D89 1.28113 0.00016 0.00361 -0.00331 0.00035 1.28147 D90 -1.30306 0.00030 0.00212 0.00911 0.01119 -1.29187 D91 -2.88247 -0.00008 0.00149 -0.00216 -0.00064 -2.88311 D92 0.81652 0.00005 -0.00000 0.01025 0.01021 0.82673 D93 -0.84299 -0.00006 0.00162 -0.00282 -0.00115 -0.84415 D94 2.85600 0.00008 0.00013 0.00960 0.00969 2.86569 D95 -0.05278 -0.00005 -0.00041 0.00041 0.00000 -0.05278 D96 3.06777 0.00018 -0.00831 0.01968 0.01138 3.07915 D97 -2.64394 0.00011 -0.00234 0.01271 0.01036 -2.63358 D98 0.47662 0.00034 -0.01025 0.03199 0.02174 0.49835 D99 -3.04695 0.00030 -0.00729 0.01919 0.01188 -3.03506 D100 0.11903 0.00001 0.00190 -0.00323 -0.00132 0.11771 D101 0.69889 -0.00046 0.01771 -0.03241 -0.01519 0.68370 D102 2.95619 0.00028 -0.00648 0.02263 0.01664 2.97283 D103 -2.46511 -0.00022 0.00922 -0.01179 -0.00306 -2.46816 D104 -0.20781 0.00052 -0.01497 0.04325 0.02877 -0.17904 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.391408 0.001800 NO RMS Displacement 0.087834 0.001200 NO Predicted change in Energy=-1.405032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.582992 -6.592878 2.100529 2 6 0 7.299003 -6.404833 3.422900 3 8 0 5.728554 -7.685604 2.218159 4 7 0 5.682270 -3.325696 0.598070 5 6 0 3.883316 -4.092913 1.990693 6 6 0 4.570638 -5.197718 2.265049 7 7 0 5.810671 -5.397704 1.724833 8 6 0 6.418015 -4.434322 0.915647 9 1 0 7.295944 -6.735758 1.307204 10 1 0 7.881117 -7.289341 3.652391 11 1 0 7.962161 -5.551167 3.362983 12 1 0 6.585372 -6.247268 4.224742 13 1 0 5.462773 -7.977180 1.356169 14 6 0 4.508533 -3.151122 1.098006 15 8 0 7.541360 -4.608871 0.528606 16 7 0 3.802370 -2.051054 0.784331 17 8 0 2.642808 -3.873490 2.526512 18 1 0 4.177731 -1.422269 0.109548 19 6 0 2.491893 -1.868525 1.236202 20 6 0 1.928685 -2.795555 2.099088 21 6 0 0.638838 -2.637329 2.561117 22 6 0 1.746182 -0.773273 0.830242 23 6 0 -0.098128 -1.539959 2.146232 24 6 0 0.445153 -0.609524 1.278160 25 8 0 2.337203 0.077765 -0.046484 26 1 0 -0.126553 0.235659 0.941735 27 6 0 2.371912 1.460382 0.272683 28 6 0 2.191075 2.230096 -1.027167 29 1 0 3.329594 1.688014 0.732607 30 1 0 1.586734 1.713581 0.965898 31 7 0 2.219920 3.666167 -0.854146 32 1 0 1.246081 1.955578 -1.470063 33 1 0 2.976380 1.959903 -1.722922 34 1 0 3.111546 4.070999 -0.670344 35 1 0 4.185935 -5.973376 2.895265 36 1 0 0.231759 -3.371010 3.230934 37 1 0 -1.106364 -1.416091 2.496436 38 6 0 1.156138 4.330068 -0.292404 39 7 0 0.099319 3.722346 0.038908 40 7 0 1.414630 5.687475 -0.143469 41 1 0 -0.617759 4.353338 0.341952 42 1 0 1.916793 6.099092 -0.902302 43 1 0 0.621405 6.232367 0.117469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515486 0.000000 3 O 1.392102 2.357559 0.000000 4 N 3.707177 4.480466 4.651411 0.000000 5 C 3.681051 4.366132 4.045253 2.400887 0.000000 6 C 2.454202 3.200269 2.744549 2.742082 1.329765 7 N 1.471757 2.472422 2.341923 2.362054 2.342617 8 C 2.467900 3.308379 3.569696 1.367928 2.774343 9 H 1.076142 2.141422 2.046645 3.838664 4.370105 10 H 2.139735 1.083456 2.616787 5.465737 5.381524 11 H 2.140341 1.082642 3.294760 4.218455 4.543859 12 H 2.152146 1.084918 2.613297 4.743830 4.115012 13 H 1.930091 3.180470 0.947989 4.717965 4.240853 14 C 4.141753 4.876320 4.827497 1.287661 1.440402 15 O 2.706603 3.414844 3.950588 2.259995 3.973059 16 N 5.485654 6.176074 6.124884 2.278910 2.372983 17 O 4.806410 5.375069 4.914176 3.641057 1.368981 18 H 6.040239 6.748822 6.788274 2.474940 3.279898 19 C 6.309014 6.961900 6.728939 3.564978 2.730058 20 C 6.006849 6.604520 6.194010 4.077193 2.348504 21 C 7.154822 7.700296 7.176901 5.455603 3.601492 22 C 7.673081 8.322871 8.097279 4.696974 4.115094 23 C 8.376839 8.945079 8.469023 6.244891 4.732194 24 C 8.611033 9.228260 8.880813 5.938645 4.945975 25 O 8.193526 8.870184 8.769251 4.815440 4.892352 26 H 9.643117 10.266022 9.932671 6.822300 5.992987 27 C 9.269802 9.801108 9.934837 5.828456 6.006246 28 C 10.340033 10.975246 11.016670 6.759931 7.207746 29 H 9.001610 9.406809 9.789106 5.539898 5.942096 30 H 9.759469 10.226217 10.347343 6.504077 6.327706 31 N 11.533192 12.062971 12.272420 7.936180 8.429907 32 H 10.691485 11.422584 11.253796 7.200611 7.450911 33 H 10.038750 10.730022 10.776938 6.375453 7.158914 34 H 11.551924 12.001354 12.385875 7.932754 8.621265 35 H 2.600243 3.186808 2.402056 3.811342 2.108546 36 H 7.210854 7.693301 7.060892 6.053272 3.923419 37 H 9.278041 9.818150 9.279027 7.303145 5.684897 38 C 12.429305 12.914193 13.099095 8.938095 9.143120 39 N 12.356866 12.878145 12.906539 9.008712 8.899796 40 N 13.511275 13.912899 14.248735 9.999994 10.310434 41 H 13.219798 13.707867 13.737975 9.935971 9.711703 42 H 13.851950 14.283687 14.638464 10.259462 10.775602 43 H 14.281455 14.670209 14.973503 10.825890 10.989106 6 7 8 9 10 6 C 0.000000 7 N 1.367300 0.000000 8 C 2.411734 1.397052 0.000000 9 H 3.272664 2.042264 2.494130 0.000000 10 H 4.154381 3.403016 4.216820 2.479674 0.000000 11 H 3.582292 2.708504 3.101803 2.464412 1.763965 12 H 3.000184 2.751629 3.776889 3.042296 1.758539 13 H 3.057348 2.628811 3.695726 2.214507 3.405018 14 C 2.356778 2.671256 2.307808 4.545662 5.918114 15 O 3.491013 2.246888 1.200906 2.278178 4.130181 16 N 3.561496 4.014708 3.541018 5.867274 7.231984 17 O 2.353395 3.605728 4.142657 5.597407 6.354174 18 H 4.365155 4.591266 3.839418 6.276210 7.790337 19 C 4.057491 4.869101 4.701117 6.839145 8.016667 20 C 3.574611 4.688396 4.923430 6.705203 7.618288 21 C 4.701308 5.921731 6.271813 7.917479 8.676560 22 C 5.441685 6.221393 5.936042 8.159570 9.384088 23 C 5.932174 7.069206 7.235453 9.075935 9.949486 24 C 6.248608 7.205204 7.101801 9.190480 10.273777 25 O 6.177551 6.721852 6.159354 8.534968 9.934330 26 H 7.303173 8.221839 8.039948 10.189587 11.317953 27 C 7.289322 7.808146 7.178571 9.617331 10.878025 28 C 8.466016 8.880220 8.127485 10.578068 12.037214 29 H 7.162533 7.572823 6.859653 9.328560 10.480191 30 H 7.639210 8.305901 7.819239 10.203083 11.308807 31 N 9.686264 10.084562 9.293766 11.774443 13.129402 32 H 8.727736 9.225703 8.559867 10.947757 12.479253 33 H 8.347282 8.605498 7.726125 10.171274 11.768558 34 H 9.831307 10.133039 9.262213 11.756100 13.057265 35 H 1.070893 2.083524 3.357045 3.574257 3.994919 36 H 4.805795 6.123732 6.690362 8.057604 8.604861 37 H 6.825144 8.018352 8.259835 10.015583 10.798431 38 C 10.439257 10.971029 10.293749 12.755723 13.992763 39 N 10.223303 10.892070 10.354990 12.758210 13.959617 40 N 11.586577 12.070497 11.340474 13.821397 14.987387 41 H 11.038135 11.760947 11.271832 13.657469 14.789925 42 H 12.028837 12.419357 11.598221 14.090797 15.348242 43 H 12.282320 12.836302 12.166184 14.633428 15.749149 11 12 13 14 15 11 H 0.000000 12 H 1.767126 0.000000 13 H 4.019923 3.532922 0.000000 14 C 4.776807 4.865785 4.926262 0.000000 15 O 3.016404 4.154478 4.043624 3.412812 0.000000 16 N 6.016984 6.098339 6.180850 1.344324 4.537386 17 O 5.640018 4.905366 5.114898 2.458328 5.341182 18 H 6.477234 6.783228 6.795017 2.018765 4.652316 19 C 6.928844 6.697860 6.793834 2.393949 5.788550 20 C 6.752307 6.173934 6.315928 2.790020 6.103823 21 C 7.922405 7.152662 7.296318 4.168839 7.460757 22 C 8.239020 8.056365 8.123172 3.654647 6.956069 23 C 9.085072 8.434935 8.543163 4.991588 8.390275 24 C 9.234269 8.841312 8.914312 4.796169 8.180022 25 O 8.657337 8.734778 8.753214 4.055889 7.026986 26 H 10.236068 9.892240 9.942990 5.742711 9.079484 27 C 9.484865 9.632232 9.989742 5.149007 7.976498 28 C 10.636113 10.897619 10.980564 6.232534 8.821420 29 H 8.988064 9.260875 9.917422 4.994061 7.578348 30 H 9.958345 9.948948 10.444464 5.676239 8.696102 31 N 11.649754 11.963631 12.286949 7.451448 9.935088 32 H 11.172076 11.323670 11.154719 6.581561 9.312207 33 H 10.350875 10.759052 10.696194 6.035536 8.310067 34 H 11.505749 11.937168 12.441609 7.565557 9.818394 35 H 3.828433 2.756777 2.830965 3.361447 4.326873 36 H 8.033034 7.044779 7.217691 4.784196 7.890827 37 H 10.004394 9.246086 9.354232 6.040944 9.425992 38 C 12.542831 12.718539 13.142802 8.315046 11.015886 39 N 12.604436 12.608858 12.937570 8.234526 11.181814 40 N 13.471171 13.720639 14.330358 9.446390 12.000135 41 H 13.447709 13.391565 13.785615 9.119616 12.121355 42 H 13.801002 14.160325 14.690681 9.812482 12.179644 43 H 14.257340 14.428440 15.062684 10.203974 12.868071 16 17 18 19 20 16 N 0.000000 17 O 2.775077 0.000000 18 H 0.995791 3.769110 0.000000 19 C 1.398161 2.389050 2.076185 0.000000 20 C 2.406982 1.361839 3.301877 1.386059 0.000000 21 C 3.675407 2.354822 4.473290 2.404220 1.379207 22 C 2.421310 3.645904 2.617829 1.385809 2.394348 23 C 4.162916 3.619767 4.737605 2.764836 2.384683 24 C 3.686839 4.128141 3.994789 2.403329 2.766500 25 O 2.714560 4.725052 2.379493 2.336077 3.609201 26 H 4.548655 5.202498 4.687015 3.372026 3.840798 27 C 3.825987 5.796837 3.405477 3.467620 4.652441 28 C 4.919964 7.077179 4.310300 4.691698 5.924482 29 H 3.769194 5.883884 3.283504 3.688403 4.892055 30 H 4.372011 5.896284 4.156940 3.704573 4.661905 31 N 6.154297 8.273700 5.536597 5.922528 7.110574 32 H 5.260228 7.204269 4.743373 4.847647 5.981475 33 H 4.801703 7.224779 4.029922 4.862921 6.190299 34 H 6.330312 8.576392 5.649865 6.268718 7.497898 35 H 4.470768 2.631870 5.335997 4.740471 3.978394 36 H 4.525198 2.561612 5.395493 3.368178 2.119383 37 H 5.237380 4.482856 5.798183 3.839315 3.357429 38 C 6.991468 8.800843 6.510067 6.522533 7.555830 39 N 6.899303 8.387743 6.565477 6.198045 7.076295 40 N 8.151499 10.002463 7.631985 7.756102 8.789488 41 H 7.794195 9.115059 7.510550 7.012931 7.789645 42 H 8.533757 10.570537 7.918746 8.269635 9.387397 43 H 8.898219 10.583851 8.440436 8.388965 9.334836 21 22 23 24 25 21 C 0.000000 22 C 2.774318 0.000000 23 C 1.385449 2.391885 0.000000 24 C 2.407382 1.385684 1.383623 0.000000 25 O 4.129862 1.357284 3.654568 2.409751 0.000000 26 H 3.385599 2.130143 2.145796 1.074413 2.659248 27 C 5.003170 2.385713 4.314316 3.001315 1.419403 28 C 6.243161 3.559231 5.433620 4.052927 2.369731 29 H 5.412227 2.928252 4.916037 3.727774 2.045660 30 H 4.730079 2.495649 3.849346 2.607207 2.064949 31 N 7.341519 4.771815 6.440447 5.096867 3.680042 32 H 6.141168 3.603905 5.206079 3.843690 2.596788 33 H 6.704598 3.937294 6.055739 4.692073 2.600276 34 H 7.845909 5.251947 7.051096 5.728316 4.115183 35 H 4.880857 6.103916 6.210429 6.736423 6.977678 36 H 1.073618 3.847731 2.153637 3.388904 5.202731 37 H 2.131041 3.365477 1.074489 2.131186 4.533895 38 C 7.546841 5.258572 6.478992 5.231800 4.420122 39 N 6.862804 4.852726 5.672005 4.518898 4.277662 40 N 8.787434 6.542117 7.730909 6.527871 5.685894 41 H 7.441314 5.666461 6.185175 5.161033 5.211834 42 H 9.484381 7.089444 8.468091 7.205946 6.096356 43 H 9.200175 7.131070 8.064902 6.941883 6.391399 26 27 28 29 30 26 H 0.000000 27 C 2.861800 0.000000 28 C 3.636723 1.521438 0.000000 29 H 3.754732 1.086509 2.164921 0.000000 30 H 2.262783 1.077571 2.145769 1.758589 0.000000 31 N 4.527638 2.481599 1.446744 2.768077 2.743370 32 H 3.264814 2.133044 1.079135 3.043743 2.471540 33 H 4.438649 2.144142 1.083412 2.495658 3.036699 34 H 5.271993 2.872574 2.088902 2.773884 3.249578 35 H 7.808069 8.088842 9.309237 8.006703 8.340720 36 H 4.286826 6.055894 7.303611 6.436764 5.728823 37 H 2.470912 5.031657 6.048435 5.694232 4.403427 38 C 4.464592 3.167416 2.453743 3.571415 2.935088 39 N 3.608753 3.214935 2.781865 3.880000 2.665868 40 N 5.768466 4.354065 3.652021 4.519987 4.129425 41 H 4.190024 4.160784 3.777856 4.778928 3.495342 42 H 6.477313 4.806803 3.880715 4.911878 4.778265 43 H 6.099128 5.085293 4.448846 5.325770 4.697991 31 32 33 34 35 31 N 0.000000 32 H 2.062483 0.000000 33 H 2.058724 1.748683 0.000000 34 H 0.996328 2.931641 2.362820 0.000000 35 H 10.528252 9.516676 9.258919 10.712485 0.000000 36 H 8.376307 7.176403 7.777677 8.882378 4.745576 37 H 6.936852 5.712728 6.772674 7.611006 6.995451 38 C 1.374027 2.652014 3.313208 2.008377 11.202761 39 N 2.301663 2.591047 3.806275 3.114179 10.902579 40 N 2.288938 3.964255 4.339185 2.402106 12.364848 41 H 3.155198 3.536460 4.786446 3.874555 11.672013 42 H 2.452209 4.235672 4.350751 2.365249 12.857488 43 H 3.175637 4.604499 5.214106 3.390128 13.015459 36 37 38 39 40 36 H 0.000000 37 H 2.480275 0.000000 38 C 8.519095 6.776053 0.000000 39 N 7.779605 5.822083 1.263314 0.000000 40 N 9.738682 7.986561 1.389803 2.371716 0.000000 41 H 8.290564 6.177933 1.884054 1.002091 2.479145 42 H 10.469279 8.784582 2.019905 3.136561 0.998711 43 H 10.102986 8.194119 2.018087 2.564947 0.997097 41 42 43 41 H 0.000000 42 H 3.319605 0.000000 43 H 2.262005 1.654003 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.840677 -0.650525 0.065502 2 6 0 -6.274487 -0.757029 1.513661 3 8 0 -6.424621 0.488124 -0.482621 4 7 0 -2.290107 -1.637926 -0.336557 5 6 0 -2.425439 0.722830 0.079102 6 6 0 -3.751683 0.636324 0.122348 7 7 0 -4.376666 -0.566113 -0.059456 8 6 0 -3.650525 -1.745554 -0.242190 9 1 0 -6.124921 -1.536446 -0.475265 10 1 0 -7.352753 -0.848883 1.566418 11 1 0 -5.822897 -1.629397 1.968803 12 1 0 -5.978953 0.128078 2.067099 13 1 0 -6.379559 0.446065 -1.428603 14 6 0 -1.708956 -0.499597 -0.179901 15 8 0 -4.232006 -2.793827 -0.314146 16 7 0 -0.370184 -0.412271 -0.265168 17 8 0 -1.782483 1.917208 0.263972 18 1 0 0.143464 -1.226379 -0.520106 19 6 0 0.289797 0.817939 -0.188604 20 6 0 -0.435896 1.970652 0.067876 21 6 0 0.191562 3.196072 0.150665 22 6 0 1.661318 0.901121 -0.368814 23 6 0 1.562787 3.267414 -0.034056 24 6 0 2.301541 2.128096 -0.299784 25 8 0 2.311346 -0.255016 -0.656966 26 1 0 3.362978 2.179352 -0.458174 27 6 0 3.428777 -0.618638 0.139169 28 6 0 4.445552 -1.277453 -0.781106 29 1 0 3.097000 -1.306218 0.912253 30 1 0 3.862036 0.248202 0.610372 31 7 0 5.642048 -1.716072 -0.096212 32 1 0 4.727416 -0.577418 -1.552492 33 1 0 3.998022 -2.139705 -1.260710 34 1 0 5.550675 -2.525023 0.478173 35 1 0 -4.379274 1.489302 0.281625 36 1 0 -0.397623 4.070343 0.353562 37 1 0 2.055667 4.220597 0.021061 38 6 0 6.584872 -0.810127 0.326040 39 7 0 6.469346 0.424255 0.083312 40 7 0 7.613909 -1.425190 1.029127 41 1 0 7.279518 0.940689 0.368101 42 1 0 7.899005 -2.307651 0.658444 43 1 0 8.392639 -0.833340 1.222766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5423693 0.0811483 0.0724764 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2135.9239853548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999963 0.008596 -0.000317 0.000131 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64545219 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0014 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 -0.000207027 0.000028699 -0.000153325 2 6 -0.000058841 -0.000515002 0.000231859 3 8 0.000732572 0.000155346 0.000775214 4 7 -0.000201210 0.000281134 0.000325508 5 6 0.000195223 -0.000400689 0.000103733 6 6 -0.000320600 0.000059738 0.000261597 7 7 0.000084505 0.000152481 -0.000320145 8 6 -0.000350874 -0.000066985 -0.000096229 9 1 0.000328207 0.000004071 -0.000078720 10 1 -0.000010394 -0.000071933 -0.000037621 11 1 -0.000037155 0.000049319 -0.000071949 12 1 -0.000091570 0.000090193 -0.000008009 13 1 -0.000270363 0.000044632 -0.000474521 14 6 0.000097602 -0.000179091 -0.000424566 15 8 0.000223259 -0.000280017 0.000030078 16 7 0.000144894 0.000201109 -0.000319229 17 8 0.000017860 0.000400269 0.000094408 18 1 0.000131856 -0.000013717 0.000247728 19 6 0.000188677 -0.000062782 -0.000108493 20 6 -0.000092982 -0.000216999 -0.000115978 21 6 -0.000240302 -0.000059638 0.000153710 22 6 -0.000611420 0.000184483 -0.000213719 23 6 -0.000080685 -0.000241717 0.000032426 24 6 -0.000218078 0.000007674 0.000111431 25 8 0.000275345 0.000672853 0.000964612 26 1 -0.000278286 -0.000427539 0.000111473 27 6 0.000096340 -0.000215119 -0.000572049 28 6 0.000195454 0.000227608 0.000009843 29 1 0.000078087 -0.000109010 -0.000135490 30 1 0.000230621 0.000261811 -0.000128823 31 7 -0.000209826 -0.000362251 0.000108185 32 1 -0.000180974 0.000127681 -0.000012383 33 1 0.000051547 -0.000080291 -0.000067215 34 1 -0.000037687 -0.000255787 0.000082999 35 1 0.000007824 0.000158954 -0.000077155 36 1 0.000084503 0.000018404 -0.000032220 37 1 0.000104935 0.000085953 -0.000043019 38 6 0.000025932 0.001462611 -0.000693333 39 7 0.000360421 -0.000608220 0.000393418 40 7 -0.000197028 -0.000575222 -0.000041956 41 1 0.000019154 -0.000041443 -0.000042198 42 1 -0.000263553 0.000056871 0.000423711 43 1 0.000284033 0.000051559 -0.000193586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462611 RMS 0.000294806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002804262 RMS 0.000299979 Search for a local minimum. Step number 24 out of a maximum of 233 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 22 23 24 DE= -9.47D-05 DEPred=-1.41D-04 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D+00 4.6382D-01 Trust test= 6.74D-01 RLast= 1.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00251 0.00262 0.00403 0.00628 0.00694 Eigenvalues --- 0.00843 0.00963 0.01050 0.01135 0.01222 Eigenvalues --- 0.01283 0.01330 0.01475 0.01602 0.01630 Eigenvalues --- 0.01779 0.01860 0.01868 0.01979 0.02087 Eigenvalues --- 0.02124 0.02167 0.02213 0.02314 0.02353 Eigenvalues --- 0.02448 0.02603 0.02704 0.03093 0.03115 Eigenvalues --- 0.04184 0.04555 0.05385 0.05394 0.05478 Eigenvalues --- 0.05557 0.05688 0.05771 0.05974 0.08370 Eigenvalues --- 0.08546 0.09568 0.11065 0.12475 0.13500 Eigenvalues --- 0.14082 0.14491 0.15128 0.15761 0.15834 Eigenvalues --- 0.15971 0.16000 0.16019 0.16051 0.16098 Eigenvalues --- 0.16115 0.16230 0.16739 0.18409 0.20079 Eigenvalues --- 0.21706 0.22096 0.22156 0.22435 0.22786 Eigenvalues --- 0.23566 0.23705 0.23945 0.24763 0.24833 Eigenvalues --- 0.24950 0.25250 0.25399 0.25830 0.26160 Eigenvalues --- 0.27452 0.27957 0.28794 0.29461 0.31538 Eigenvalues --- 0.33321 0.33546 0.33579 0.33603 0.33758 Eigenvalues --- 0.33835 0.34260 0.34468 0.34879 0.35533 Eigenvalues --- 0.35784 0.37011 0.37413 0.37633 0.38785 Eigenvalues --- 0.38931 0.38936 0.39084 0.39733 0.40042 Eigenvalues --- 0.40261 0.41733 0.42373 0.42540 0.43495 Eigenvalues --- 0.43969 0.45185 0.45593 0.46979 0.48362 Eigenvalues --- 0.49024 0.49127 0.50059 0.52164 0.55099 Eigenvalues --- 0.56651 0.56896 0.57514 0.58690 0.60648 Eigenvalues --- 0.68960 0.75973 0.85140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 RFO step: Lambda=-1.51110178D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88730 0.28301 -0.43396 0.26365 Iteration 1 RMS(Cart)= 0.06879706 RMS(Int)= 0.00103918 Iteration 2 RMS(Cart)= 0.00291186 RMS(Int)= 0.00007097 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00007097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86385 -0.00005 0.00104 -0.00102 0.00001 2.86386 R2 2.63069 -0.00042 0.00125 -0.00237 -0.00112 2.62957 R3 2.78122 0.00042 -0.00062 0.00153 0.00091 2.78213 R4 2.03361 0.00027 0.00022 0.00070 0.00091 2.03453 R5 2.04744 0.00005 -0.00008 0.00020 0.00012 2.04756 R6 2.04590 0.00002 0.00038 -0.00027 0.00012 2.04601 R7 2.05020 0.00007 0.00004 0.00028 0.00032 2.05052 R8 1.79144 0.00049 0.00073 0.00012 0.00085 1.79229 R9 2.58501 0.00026 -0.00029 0.00093 0.00064 2.58565 R10 2.43333 -0.00017 -0.00001 -0.00027 -0.00027 2.43306 R11 2.51289 -0.00009 -0.00048 0.00015 -0.00033 2.51256 R12 2.72197 0.00014 -0.00020 0.00030 0.00010 2.72207 R13 2.58700 0.00000 -0.00054 0.00015 -0.00039 2.58661 R14 2.58382 0.00027 0.00123 0.00054 0.00177 2.58559 R15 2.02369 -0.00016 -0.00030 -0.00023 -0.00053 2.02317 R16 2.64005 -0.00018 0.00088 -0.00096 -0.00009 2.63996 R17 2.26938 0.00024 0.00026 0.00002 0.00028 2.26966 R18 2.54040 0.00032 0.00039 0.00061 0.00101 2.54141 R19 1.88177 -0.00013 -0.00020 -0.00014 -0.00034 1.88143 R20 2.64214 0.00045 0.00097 0.00005 0.00102 2.64317 R21 2.57350 -0.00015 0.00017 -0.00028 -0.00012 2.57338 R22 2.61927 0.00019 0.00038 0.00056 0.00094 2.62021 R23 2.61880 0.00050 0.00049 0.00026 0.00075 2.61955 R24 2.60632 0.00002 0.00011 -0.00028 -0.00017 2.60615 R25 2.61812 -0.00016 -0.00028 0.00020 -0.00008 2.61804 R26 2.02884 -0.00006 -0.00002 -0.00016 -0.00017 2.02867 R27 2.61856 0.00061 0.00058 0.00031 0.00089 2.61945 R28 2.56490 0.00064 0.00103 0.00024 0.00127 2.56617 R29 2.61467 0.00009 -0.00002 -0.00014 -0.00016 2.61451 R30 2.03049 -0.00010 -0.00011 -0.00016 -0.00027 2.03022 R31 2.03035 -0.00022 -0.00011 -0.00040 -0.00051 2.02983 R32 2.68228 -0.00024 -0.00008 -0.00118 -0.00126 2.68102 R33 2.87510 0.00002 0.00038 0.00019 0.00057 2.87567 R34 2.05320 -0.00001 -0.00003 0.00005 0.00001 2.05322 R35 2.03631 -0.00019 -0.00042 0.00056 0.00014 2.03645 R36 2.73395 -0.00027 0.00132 -0.00159 -0.00027 2.73368 R37 2.03927 0.00013 0.00011 0.00026 0.00038 2.03965 R38 2.04735 0.00010 0.00004 0.00032 0.00036 2.04771 R39 1.88279 -0.00012 0.00055 -0.00060 -0.00004 1.88274 R40 2.59654 -0.00007 0.00352 -0.00298 0.00054 2.59708 R41 2.38732 0.00009 0.00031 -0.00055 -0.00024 2.38708 R42 2.62635 -0.00047 -0.00348 0.00130 -0.00218 2.62417 R43 1.89368 -0.00005 0.00021 -0.00023 -0.00002 1.89366 R44 1.88729 -0.00043 -0.00083 0.00003 -0.00080 1.88649 R45 1.88424 -0.00025 -0.00047 0.00005 -0.00042 1.88382 A1 1.88983 -0.00055 0.00114 -0.00498 -0.00383 1.88601 A2 1.94971 0.00041 0.00087 0.00081 0.00167 1.95138 A3 1.92487 0.00001 -0.00067 0.00060 -0.00009 1.92478 A4 1.91444 0.00013 0.00024 0.00057 0.00083 1.91527 A5 1.94411 0.00016 0.00031 0.00021 0.00052 1.94463 A6 1.84138 -0.00013 -0.00193 0.00303 0.00109 1.84247 A7 1.91492 -0.00004 -0.00036 0.00009 -0.00028 1.91464 A8 1.91660 -0.00011 0.00060 -0.00162 -0.00102 1.91558 A9 1.93066 -0.00007 0.00039 -0.00021 0.00019 1.93085 A10 1.90322 0.00009 0.00002 0.00062 0.00064 1.90386 A11 1.89170 0.00009 -0.00025 0.00101 0.00076 1.89246 A12 1.90636 0.00005 -0.00042 0.00016 -0.00026 1.90610 A13 1.91418 -0.00014 0.00097 -0.00280 -0.00183 1.91235 A14 2.10599 0.00001 -0.00026 0.00036 0.00011 2.10610 A15 2.03391 0.00017 0.00052 0.00020 0.00072 2.03464 A16 2.11856 -0.00002 0.00008 0.00017 0.00024 2.11880 A17 2.13069 -0.00015 -0.00060 -0.00036 -0.00096 2.12973 A18 2.10455 -0.00006 -0.00039 0.00020 -0.00019 2.10436 A19 2.13828 -0.00004 -0.00034 -0.00029 -0.00063 2.13765 A20 2.04022 0.00010 0.00071 0.00011 0.00082 2.04104 A21 2.08729 0.00027 -0.00088 0.00140 0.00053 2.08783 A22 2.07113 -0.00016 0.00140 -0.00120 0.00021 2.07134 A23 2.12029 -0.00011 -0.00042 -0.00037 -0.00077 2.11951 A24 2.04824 0.00012 0.00033 0.00028 0.00061 2.04885 A25 2.14849 0.00024 -0.00061 0.00132 0.00071 2.14920 A26 2.08645 -0.00036 0.00028 -0.00160 -0.00132 2.08512 A27 2.15032 -0.00013 0.00022 -0.00059 -0.00037 2.14995 A28 2.09343 0.00008 -0.00073 0.00064 -0.00010 2.09334 A29 2.03940 0.00005 0.00050 -0.00001 0.00049 2.03989 A30 2.06783 -0.00007 -0.00169 0.00038 -0.00134 2.06649 A31 2.12206 -0.00004 0.00028 -0.00001 0.00027 2.12234 A32 2.08275 0.00013 0.00220 -0.00040 0.00178 2.08453 A33 2.07053 0.00026 0.00071 0.00026 0.00098 2.07151 A34 2.08833 -0.00016 -0.00103 -0.00027 -0.00129 2.08705 A35 2.10931 0.00021 0.00178 0.00009 0.00186 2.11117 A36 2.08554 -0.00005 -0.00075 0.00018 -0.00057 2.08497 A37 2.10797 0.00004 0.00040 -0.00003 0.00038 2.10835 A38 2.06698 -0.00024 -0.00127 0.00009 -0.00119 2.06579 A39 2.10811 0.00020 0.00089 -0.00011 0.00079 2.10890 A40 2.08061 -0.00005 -0.00000 -0.00016 -0.00016 2.08045 A41 2.07739 -0.00004 -0.00041 -0.00008 -0.00049 2.07690 A42 2.12518 0.00009 0.00041 0.00025 0.00066 2.12583 A43 2.09894 -0.00030 -0.00052 -0.00018 -0.00069 2.09825 A44 2.03808 -0.00095 0.00381 -0.00261 0.00121 2.03928 A45 2.14545 0.00124 -0.00342 0.00289 -0.00052 2.14493 A46 2.10790 0.00014 -0.00074 0.00048 -0.00026 2.10764 A47 2.08615 0.00002 0.00050 0.00011 0.00061 2.08676 A48 2.08909 -0.00016 0.00024 -0.00057 -0.00034 2.08876 A49 2.08518 0.00006 0.00111 -0.00021 0.00090 2.08608 A50 2.08443 0.00038 -0.00105 0.00155 0.00049 2.08492 A51 2.11356 -0.00045 -0.00006 -0.00135 -0.00141 2.11215 A52 2.06709 0.00280 0.00424 0.00268 0.00692 2.07401 A53 1.87317 0.00028 0.00079 0.00031 0.00110 1.87427 A54 1.89739 -0.00026 -0.00003 -0.00138 -0.00142 1.89597 A55 1.93448 0.00022 0.00112 0.00018 0.00131 1.93580 A56 1.93952 0.00002 -0.00152 0.00046 -0.00106 1.93846 A57 1.92211 -0.00033 -0.00088 0.00001 -0.00086 1.92125 A58 1.89728 0.00007 0.00053 0.00040 0.00092 1.89820 A59 1.97973 -0.00036 0.00129 -0.00247 -0.00118 1.97855 A60 1.90290 0.00009 0.00043 -0.00068 -0.00026 1.90264 A61 1.91382 0.00015 -0.00141 0.00252 0.00111 1.91493 A62 1.89553 -0.00002 0.00078 -0.00171 -0.00092 1.89461 A63 1.88589 0.00018 -0.00129 0.00184 0.00055 1.88644 A64 1.88361 -0.00002 0.00016 0.00063 0.00078 1.88439 A65 2.03000 0.00008 -0.00172 0.00003 -0.00149 2.02851 A66 2.10956 -0.00049 -0.00008 -0.00244 -0.00232 2.10723 A67 2.00545 0.00029 -0.00048 -0.00015 -0.00040 2.00505 A68 2.12051 -0.00112 0.00083 -0.00433 -0.00351 2.11699 A69 1.95167 0.00079 0.00020 0.00223 0.00242 1.95409 A70 2.21096 0.00033 -0.00097 0.00198 0.00100 2.21196 A71 1.95521 0.00003 0.00071 -0.00037 0.00034 1.95555 A72 1.99834 0.00028 0.00614 -0.00283 0.00375 2.00209 A73 1.99744 0.00019 0.00475 -0.00252 0.00267 2.00012 A74 1.95370 -0.00029 0.00284 -0.00417 -0.00069 1.95301 D1 1.06285 -0.00008 -0.00364 -0.00380 -0.00743 1.05543 D2 -3.12872 -0.00006 -0.00346 -0.00398 -0.00744 -3.13616 D3 -1.02329 -0.00011 -0.00334 -0.00497 -0.00831 -1.03160 D4 -3.11036 -0.00002 -0.00201 -0.00587 -0.00789 -3.11825 D5 -1.01874 -0.00000 -0.00184 -0.00606 -0.00790 -1.02665 D6 1.08669 -0.00006 -0.00172 -0.00705 -0.00877 1.07791 D7 -1.06842 0.00007 -0.00434 -0.00123 -0.00556 -1.07398 D8 1.02319 0.00009 -0.00416 -0.00141 -0.00557 1.01762 D9 3.12862 0.00003 -0.00404 -0.00240 -0.00644 3.12218 D10 -2.85820 0.00004 -0.00478 -0.00401 -0.00878 -2.86699 D11 1.29327 -0.00020 -0.00671 -0.00222 -0.00893 1.28434 D12 -0.73876 -0.00021 -0.00467 -0.00642 -0.01109 -0.74984 D13 -1.42535 0.00026 0.00323 0.01218 0.01542 -1.40993 D14 1.61619 0.00025 0.00474 0.01031 0.01506 1.63125 D15 0.67024 -0.00008 0.00541 0.00684 0.01225 0.68249 D16 -2.57140 -0.00009 0.00692 0.00497 0.01189 -2.55951 D17 2.76607 0.00011 0.00480 0.00914 0.01393 2.78000 D18 -0.47558 0.00010 0.00631 0.00726 0.01357 -0.46201 D19 0.07173 -0.00009 -0.00005 -0.00351 -0.00356 0.06817 D20 -3.07482 -0.00006 -0.00176 -0.00107 -0.00283 -3.07765 D21 -0.01737 0.00011 -0.00031 0.00449 0.00418 -0.01319 D22 3.13237 -0.00000 0.00192 -0.00202 -0.00010 3.13227 D23 0.01126 -0.00001 0.00020 -0.00028 -0.00007 0.01119 D24 -3.11205 -0.00002 0.00121 -0.00186 -0.00065 -3.11270 D25 -3.13716 0.00003 -0.00082 0.00177 0.00093 -3.13623 D26 0.02271 0.00002 0.00018 0.00018 0.00036 0.02307 D27 -0.02617 -0.00006 0.00023 -0.00252 -0.00228 -0.02845 D28 3.10751 0.00005 -0.00193 0.00381 0.00187 3.10938 D29 3.12231 -0.00010 0.00126 -0.00458 -0.00330 3.11901 D30 -0.02720 0.00001 -0.00090 0.00175 0.00086 -0.02634 D31 -3.02114 0.00003 -0.00026 -0.00029 -0.00055 -3.02169 D32 0.11324 0.00007 -0.00134 0.00187 0.00052 0.11376 D33 3.08365 -0.00000 0.00107 -0.00095 0.00011 3.08377 D34 0.04501 0.00001 -0.00060 0.00102 0.00042 0.04543 D35 -0.07522 0.00001 0.00010 0.00054 0.00064 -0.07458 D36 -3.11387 0.00002 -0.00156 0.00251 0.00095 -3.11291 D37 -3.12620 0.00002 -0.00101 0.00262 0.00161 -3.12459 D38 0.02017 -0.00001 0.00063 0.00027 0.00090 0.02107 D39 -0.08663 0.00003 0.00050 0.00082 0.00132 -0.08531 D40 3.05974 0.00000 0.00215 -0.00153 0.00062 3.06035 D41 0.08206 -0.00004 -0.00515 0.00273 -0.00240 0.07966 D42 3.06703 0.00005 0.00066 0.00240 0.00307 3.07009 D43 -3.05189 -0.00015 -0.00306 -0.00337 -0.00641 -3.05830 D44 -0.06692 -0.00006 0.00275 -0.00370 -0.00094 -0.06787 D45 0.07454 0.00004 -0.00244 0.00215 -0.00030 0.07425 D46 -3.06456 -0.00001 -0.00227 0.00116 -0.00111 -3.06567 D47 3.05821 0.00011 0.00303 0.00189 0.00495 3.06316 D48 -0.08090 0.00007 0.00321 0.00090 0.00414 -0.07676 D49 -0.10578 -0.00009 0.00173 -0.00356 -0.00183 -0.10761 D50 3.05275 -0.00004 0.00030 -0.00077 -0.00048 3.05227 D51 0.01534 0.00002 0.00002 0.00165 0.00167 0.01702 D52 3.13960 -0.00004 0.00146 -0.00120 0.00027 3.13987 D53 -3.12870 0.00007 -0.00015 0.00262 0.00248 -3.12623 D54 -0.00445 0.00001 0.00128 -0.00023 0.00107 -0.00338 D55 3.13352 -0.00000 -0.00214 0.00157 -0.00058 3.13294 D56 0.03137 0.00014 0.00104 -0.00133 -0.00027 0.03109 D57 -0.00560 -0.00005 -0.00197 0.00058 -0.00139 -0.00698 D58 -3.10775 0.00009 0.00121 -0.00232 -0.00108 -3.10883 D59 3.13147 -0.00002 0.00170 -0.00278 -0.00108 3.13038 D60 -0.01369 -0.00004 0.00048 -0.00132 -0.00085 -0.01453 D61 0.00681 0.00004 0.00027 0.00000 0.00027 0.00709 D62 -3.13834 0.00002 -0.00095 0.00146 0.00051 -3.13783 D63 0.00083 -0.00004 -0.00117 -0.00013 -0.00131 -0.00048 D64 3.13258 -0.00004 -0.00124 0.00109 -0.00015 3.13243 D65 -3.13710 -0.00002 0.00008 -0.00163 -0.00155 -3.13865 D66 -0.00535 -0.00002 0.00002 -0.00041 -0.00039 -0.00575 D67 0.01307 0.00005 0.00109 -0.00071 0.00038 0.01345 D68 -3.12350 0.00018 0.00227 0.00128 0.00355 -3.11995 D69 3.11271 -0.00016 -0.00217 0.00224 0.00009 3.11280 D70 -0.02386 -0.00003 -0.00099 0.00423 0.00327 -0.02060 D71 -2.22273 0.00042 0.06025 0.00135 0.06160 -2.16113 D72 0.95945 0.00061 0.06347 -0.00155 0.06192 1.02137 D73 -0.01071 -0.00001 0.00049 0.00049 0.00099 -0.00973 D74 3.12577 -0.00013 -0.00071 -0.00154 -0.00224 3.12354 D75 3.14074 -0.00001 0.00056 -0.00074 -0.00018 3.14056 D76 -0.00596 -0.00013 -0.00065 -0.00276 -0.00340 -0.00936 D77 -2.50599 0.00026 0.00595 -0.00102 0.00493 -2.50107 D78 1.67784 0.00022 0.00733 -0.00098 0.00636 1.68420 D79 -0.40646 0.00016 0.00603 -0.00071 0.00533 -0.40113 D80 -3.13094 0.00004 0.00601 0.00598 0.01198 -3.11896 D81 1.03777 0.00024 0.00383 0.01030 0.01412 1.05190 D82 -1.02099 0.00013 0.00422 0.00848 0.01269 -1.00830 D83 -1.05857 -0.00009 0.00558 0.00475 0.01033 -1.04824 D84 3.11015 0.00011 0.00340 0.00907 0.01247 3.12262 D85 1.05139 0.00000 0.00379 0.00725 0.01103 1.06242 D86 1.04487 -0.00021 0.00465 0.00556 0.01021 1.05508 D87 -1.06960 -0.00001 0.00247 0.00988 0.01236 -1.05724 D88 -3.12836 -0.00012 0.00286 0.00806 0.01092 -3.11744 D89 1.28147 0.00008 -0.00645 0.00885 0.00237 1.28384 D90 -1.29187 0.00021 -0.00338 0.01364 0.01029 -1.28158 D91 -2.88311 -0.00006 -0.00449 0.00513 0.00061 -2.88250 D92 0.82673 0.00007 -0.00143 0.00992 0.00853 0.83526 D93 -0.84415 -0.00000 -0.00458 0.00595 0.00134 -0.84281 D94 2.86569 0.00013 -0.00151 0.01074 0.00926 2.87495 D95 -0.05278 0.00017 -0.00023 0.00797 0.00773 -0.04505 D96 3.07915 -0.00013 0.00456 -0.00448 0.00009 3.07924 D97 -2.63358 0.00035 0.00326 0.01263 0.01587 -2.61770 D98 0.49835 0.00006 0.00804 0.00018 0.00824 0.50659 D99 -3.03506 -0.00015 0.00429 -0.00726 -0.00297 -3.03803 D100 0.11771 0.00020 -0.00128 0.00716 0.00587 0.12358 D101 0.68370 0.00011 -0.01452 0.01271 -0.00158 0.68212 D102 2.97283 0.00015 0.00293 0.00114 0.00388 2.97670 D103 -2.46816 -0.00022 -0.00937 -0.00058 -0.00975 -2.47792 D104 -0.17904 -0.00018 0.00808 -0.01214 -0.00430 -0.18334 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.332302 0.001800 NO RMS Displacement 0.070384 0.001200 NO Predicted change in Energy=-6.445120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.605746 -6.549029 2.123315 2 6 0 7.305768 -6.342879 3.451542 3 8 0 5.769792 -7.654957 2.243326 4 7 0 5.658915 -3.313893 0.577726 5 6 0 3.872342 -4.085774 1.983107 6 6 0 4.574157 -5.177386 2.272324 7 7 0 5.816521 -5.369358 1.732185 8 6 0 6.409139 -4.409366 0.908265 9 1 0 7.328945 -6.686242 1.337645 10 1 0 7.893786 -7.219928 3.694521 11 1 0 7.961071 -5.483185 3.390280 12 1 0 6.582204 -6.184508 4.244504 13 1 0 5.510075 -7.951945 1.380842 14 6 0 4.483080 -3.148642 1.075529 15 8 0 7.533882 -4.575959 0.521314 16 7 0 3.762696 -2.060990 0.748872 17 8 0 2.630696 -3.873580 2.518674 18 1 0 4.132105 -1.435170 0.068339 19 6 0 2.450618 -1.887849 1.201468 20 6 0 1.901495 -2.811274 2.077985 21 6 0 0.611114 -2.664702 2.542091 22 6 0 1.689371 -0.806835 0.784963 23 6 0 -0.141803 -1.582803 2.115528 24 6 0 0.387095 -0.655760 1.235166 25 8 0 2.265746 0.042923 -0.103715 26 1 0 -0.198423 0.175544 0.888923 27 6 0 2.354733 1.420085 0.225390 28 6 0 2.134064 2.209250 -1.056879 29 1 0 3.340225 1.615086 0.639272 30 1 0 1.611699 1.689293 0.958020 31 7 0 2.227974 3.640998 -0.872662 32 1 0 1.155622 1.976868 -1.448812 33 1 0 2.868971 1.916460 -1.797406 34 1 0 3.144013 4.008154 -0.735942 35 1 0 4.200277 -5.947726 2.914978 36 1 0 0.216685 -3.395305 3.222608 37 1 0 -1.150550 -1.467578 2.466777 38 6 0 1.226212 4.334573 -0.236921 39 7 0 0.176883 3.754595 0.160788 40 7 0 1.538598 5.679563 -0.089393 41 1 0 -0.498825 4.402771 0.517799 42 1 0 2.006449 6.087539 -0.871220 43 1 0 0.784840 6.247920 0.230882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515492 0.000000 3 O 1.391508 2.353838 0.000000 4 N 3.708294 4.488396 4.650952 0.000000 5 C 3.682226 4.363398 4.050568 2.400571 0.000000 6 C 2.455802 3.195407 2.751135 2.742438 1.329589 7 N 1.472238 2.474225 2.342522 2.362742 2.343157 8 C 2.468433 3.318233 3.567213 1.368267 2.774048 9 H 1.076625 2.141727 2.046857 3.839169 4.373461 10 H 2.139589 1.083522 2.608940 5.474137 5.378092 11 H 2.139657 1.082705 3.291473 4.232755 4.544293 12 H 2.152411 1.085087 2.612843 4.747437 4.106332 13 H 1.928713 3.178270 0.948437 4.709424 4.241718 14 C 4.143212 4.880180 4.829726 1.287518 1.440457 15 O 2.705707 3.429326 3.944308 2.260862 3.972908 16 N 5.487670 6.179996 6.128156 2.279189 2.373838 17 O 4.807844 5.368797 4.922251 3.640143 1.368774 18 H 6.040976 6.753059 6.789576 2.473909 3.280170 19 C 6.312012 6.962945 6.735126 3.565925 2.731873 20 C 6.008564 6.600383 6.200994 4.076961 2.348955 21 C 7.155346 7.692494 7.183583 5.455315 3.601043 22 C 7.676896 8.324803 8.103915 4.699528 4.117323 23 C 8.378120 8.939216 8.475515 6.245786 4.732416 24 C 8.613423 9.226249 8.886989 5.940537 4.946853 25 O 8.200555 8.878071 8.777488 4.821428 4.897154 26 H 9.645741 10.264976 9.938347 6.825058 5.993930 27 C 9.229302 9.756250 9.904094 5.783797 5.975549 28 C 10.335232 10.964091 11.018732 6.752896 7.203502 29 H 8.917331 9.325428 9.716454 5.447471 5.881228 30 H 9.704039 10.156567 10.308092 6.446429 6.285913 31 N 11.488143 12.006687 12.241424 7.889581 8.400140 32 H 10.731024 11.447967 11.300199 7.237310 7.477584 33 H 10.049878 10.744920 10.786765 6.386050 7.164206 34 H 11.472274 11.916338 12.320670 7.852568 8.569443 35 H 2.602801 3.176179 2.414359 3.811489 2.107793 36 H 7.209335 7.680865 7.066868 6.051437 3.921343 37 H 9.278967 9.810587 9.285727 7.303848 5.684920 38 C 12.367817 12.828630 13.059272 8.877586 9.101251 39 N 12.302295 12.790974 12.876159 8.954888 8.857123 40 N 13.420527 13.796289 14.182878 9.914853 10.251996 41 H 13.152739 13.601012 13.698971 9.872601 9.659690 42 H 13.776924 14.187471 14.584901 10.189547 10.729633 43 H 14.185421 14.540405 14.906028 10.738024 10.926490 6 7 8 9 10 6 C 0.000000 7 N 1.368237 0.000000 8 C 2.411985 1.397006 0.000000 9 H 3.277061 2.043838 2.492905 0.000000 10 H 4.149044 3.404468 4.226897 2.481680 0.000000 11 H 3.579738 2.713177 3.118009 2.461756 1.764473 12 H 2.989322 2.749998 3.783064 3.042892 1.759210 13 H 3.060860 2.624330 3.685310 2.216339 3.401623 14 C 2.357205 2.672235 2.308053 4.547776 5.921774 15 O 3.491092 2.246112 1.201054 2.271935 4.146004 16 N 3.562484 4.016267 3.541742 5.870072 7.235841 17 O 2.353219 3.606300 4.142115 5.601736 6.346714 18 H 4.365448 4.591675 3.838777 6.277315 7.795055 19 C 4.059212 4.871536 4.702542 6.844062 8.017135 20 C 3.574825 4.689435 4.923515 6.709746 7.612947 21 C 4.700219 5.921771 6.271390 7.921661 8.666919 22 C 5.443891 6.224726 5.938826 8.165640 9.385524 23 C 5.931770 7.070119 7.236145 9.080874 9.941886 24 C 6.249183 7.207198 7.103621 9.196004 10.270693 25 O 6.182713 6.728396 6.165606 8.543721 9.942356 26 H 7.303778 8.224146 8.042491 10.195427 11.315840 27 C 7.255508 7.768587 7.133515 9.575617 10.833550 28 C 8.461680 8.875509 8.120600 10.575931 12.027452 29 H 7.094161 7.490591 6.766433 9.236323 10.398410 30 H 7.593078 8.252540 7.759610 10.147936 11.239541 31 N 9.651911 10.042380 9.244577 11.728480 13.073649 32 H 8.758800 9.263356 8.598793 10.996533 12.507510 33 H 8.354221 8.615637 7.737540 10.184616 11.784889 34 H 9.770830 10.058413 9.177097 11.669770 12.971475 35 H 1.070614 2.084647 3.357457 3.580774 3.983489 36 H 4.802750 6.121798 6.688123 8.060247 8.590012 37 H 6.824423 8.018951 8.260265 10.020540 10.788739 38 C 10.391458 10.913963 10.228913 12.695707 13.907526 39 N 10.177174 10.840725 10.298058 12.710155 13.873644 40 N 11.518058 11.987386 11.247399 13.728718 14.869543 41 H 10.981480 11.698411 11.203847 13.598248 14.683822 42 H 11.973868 12.351310 11.521079 14.013476 15.251079 43 H 12.209177 12.748838 12.069355 14.537633 15.617837 11 12 13 14 15 11 H 0.000000 12 H 1.767152 0.000000 13 H 4.017462 3.531835 0.000000 14 C 4.785873 4.864690 4.921347 0.000000 15 O 3.039163 4.165965 4.028879 3.413471 0.000000 16 N 6.026177 6.096923 6.177060 1.344858 4.538579 17 O 5.635905 4.892167 5.120405 2.457546 5.340789 18 H 6.487119 6.782298 6.788949 2.018317 4.652079 19 C 6.934150 6.692634 6.794535 2.395070 5.790347 20 C 6.751273 6.162918 6.319363 2.789860 6.104189 21 C 7.917394 7.137308 7.300907 4.168587 7.460641 22 C 8.245614 8.051560 8.124374 3.656952 6.959463 23 C 9.082651 8.421432 8.546898 4.992294 8.391463 24 C 9.236539 8.831906 8.916303 4.797607 8.182549 25 O 8.670790 8.736116 8.754855 4.061191 7.034060 26 H 10.239890 9.883678 9.944094 5.744694 9.082977 27 C 9.439423 9.584083 9.956214 5.111347 7.928664 28 C 10.625667 10.878685 10.981339 6.226720 8.814068 29 H 8.905376 9.183779 9.838001 4.918286 7.478617 30 H 9.883059 9.874394 10.408150 5.627099 8.632285 31 N 11.588433 11.903163 12.257520 7.414861 9.879991 32 H 11.197471 11.334448 11.204889 6.611742 9.354312 33 H 10.372865 10.766544 10.698697 6.042711 8.324023 34 H 11.415572 11.853960 12.374288 7.502950 9.723098 35 H 3.819068 2.738117 2.843595 3.361313 4.327157 36 H 8.022647 7.024511 7.223229 4.782564 7.888746 37 H 9.999979 9.230668 9.358963 6.041467 9.426888 38 C 12.446015 12.626199 13.112100 8.266089 10.943455 39 N 12.504390 12.509622 12.921862 8.187475 11.119961 40 N 13.340286 13.600619 14.274181 9.378924 11.895047 41 H 13.324906 13.271013 13.765563 9.063899 12.047489 42 H 13.693048 14.060986 14.644258 9.758615 12.091396 43 H 14.110241 14.292791 15.009544 10.133399 12.758929 16 17 18 19 20 16 N 0.000000 17 O 2.774726 0.000000 18 H 0.995610 3.768848 0.000000 19 C 1.398703 2.389683 2.077570 0.000000 20 C 2.406977 1.361776 3.302721 1.386554 0.000000 21 C 3.675945 2.353857 4.475329 2.405108 1.379115 22 C 2.423404 3.646474 2.622080 1.386206 2.394719 23 C 4.164316 3.618969 4.741210 2.765720 2.384454 24 C 3.688609 4.127409 3.999257 2.403603 2.765862 25 O 2.719231 4.727485 2.386976 2.337854 3.610947 26 H 4.551062 5.201481 4.692678 3.372343 3.839871 27 C 3.791343 5.775656 3.366927 3.450269 4.641330 28 C 4.914074 7.073333 4.305819 4.688983 5.923439 29 H 3.701895 5.844745 3.202671 3.657598 4.871602 30 H 4.328412 5.866818 4.111720 3.682255 4.646871 31 N 6.123513 8.254225 5.502606 5.909292 7.102445 32 H 5.284974 7.221117 4.775270 4.861794 5.993408 33 H 4.806494 7.225641 4.038556 4.862205 6.189196 34 H 6.278690 8.542702 5.590435 6.244775 7.481086 35 H 4.471041 2.631108 5.335838 4.741311 3.977724 36 H 4.524816 2.559632 5.396485 3.368662 2.118923 37 H 5.238637 4.482115 5.801723 3.840058 3.357328 38 C 6.950451 8.771526 6.467405 6.502821 7.541746 39 N 6.857472 8.352836 6.525793 6.171714 7.054117 40 N 8.097251 9.962793 7.574337 7.730707 8.770607 41 H 7.745590 9.071681 7.465191 6.981298 7.761325 42 H 8.491621 10.540634 7.873521 8.252281 9.375378 43 H 8.841602 10.539731 8.382152 8.361076 9.312771 21 22 23 24 25 21 C 0.000000 22 C 2.775213 0.000000 23 C 1.385405 2.392849 0.000000 24 C 2.407091 1.386155 1.383539 0.000000 25 O 4.131505 1.357956 3.655724 2.410412 0.000000 26 H 3.384570 2.130643 2.144656 1.074142 2.659896 27 C 5.009271 2.390607 4.338508 3.033212 1.418733 28 C 6.247189 3.561868 5.442739 4.063699 2.370408 29 H 5.420826 2.934663 4.952812 3.772639 2.044072 30 H 4.740014 2.503325 3.888600 2.660026 2.065331 31 N 7.350961 4.777136 6.467860 5.127757 3.679517 32 H 6.145565 3.608828 5.201835 3.837329 2.604190 33 H 6.701955 3.934008 6.051500 4.687485 2.596654 34 H 7.854176 5.254832 7.084227 5.765237 4.110246 35 H 4.878461 6.104947 6.208490 6.735506 6.981604 36 H 1.073526 3.848518 2.153905 3.388816 5.204276 37 H 2.131253 3.366040 1.074347 2.130791 4.534327 38 C 7.555866 5.262399 6.513127 5.270159 4.417764 39 N 6.860505 4.846014 5.693011 4.544194 4.267296 40 N 8.798392 6.546800 7.773505 6.573943 5.683367 41 H 7.434978 5.656816 6.205425 5.185384 5.199750 42 H 9.497335 7.097596 8.507044 7.247844 6.098662 43 H 9.209055 7.134055 8.107452 6.987673 6.388037 26 27 28 29 30 26 H 0.000000 27 C 2.916807 0.000000 28 C 3.655490 1.521739 0.000000 29 H 3.828399 1.086517 2.164436 0.000000 30 H 2.360668 1.077645 2.145469 1.759235 0.000000 31 N 4.582571 2.480774 1.446602 2.761768 2.745968 32 H 3.247031 2.133267 1.079335 3.043595 2.466484 33 H 4.433516 2.145351 1.083603 2.500062 3.037221 34 H 5.338630 2.871450 2.087835 2.767036 3.254936 35 H 7.806914 8.057578 9.304899 7.944473 8.297861 36 H 4.285950 6.061563 7.307625 6.444699 5.738255 37 H 2.469011 5.064526 6.060025 5.745402 4.457825 38 C 4.538131 3.159356 2.452249 3.554206 2.928138 39 N 3.671599 3.193296 2.775132 3.848788 2.638133 40 N 5.853937 4.348370 3.651532 4.505196 4.126097 41 H 4.254107 4.138201 3.771372 4.745972 3.465699 42 H 6.550668 4.807180 3.884827 4.905444 4.779802 43 H 6.186564 5.076670 4.448549 5.306592 4.689723 31 32 33 34 35 31 N 0.000000 32 H 2.061848 0.000000 33 H 2.059141 1.749495 0.000000 34 H 0.996305 2.930530 2.361681 0.000000 35 H 10.496658 9.545250 9.264144 10.656663 0.000000 36 H 8.386064 7.180809 7.774961 8.891039 4.741150 37 H 6.975946 5.702146 6.766943 7.660569 6.993137 38 C 1.374314 2.651874 3.313765 2.008366 11.158191 39 N 2.299542 2.590184 3.802710 3.110028 10.858559 40 N 2.290087 3.962908 4.341445 2.406033 12.300596 41 H 3.154221 3.534085 4.783719 3.872707 11.617264 42 H 2.456550 4.237350 4.358860 2.374067 12.806084 43 H 3.177497 4.604426 5.217193 3.393670 12.946172 36 37 38 39 40 36 H 0.000000 37 H 2.481279 0.000000 38 C 8.528687 6.828172 0.000000 39 N 7.778007 5.860951 1.263186 0.000000 40 N 9.750387 8.052773 1.388650 2.371152 0.000000 41 H 8.284802 6.219667 1.884146 1.002083 2.479914 42 H 10.482701 8.842435 2.020889 3.139264 0.998290 43 H 10.112617 8.262800 2.018550 2.567332 0.996873 41 42 43 41 H 0.000000 42 H 3.323284 0.000000 43 H 2.265986 1.653082 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.820053 -0.680284 0.102545 2 6 0 -6.232285 -0.797452 1.556179 3 8 0 -6.424573 0.455651 -0.427079 4 7 0 -2.267134 -1.628675 -0.375749 5 6 0 -2.415495 0.722392 0.085999 6 6 0 -3.739914 0.624224 0.149924 7 7 0 -4.358647 -0.580433 -0.045124 8 6 0 -3.625365 -1.749440 -0.262711 9 1 0 -6.105274 -1.566113 -0.438821 10 1 0 -7.309518 -0.892365 1.623845 11 1 0 -5.771438 -1.671955 1.997896 12 1 0 -5.930053 0.084392 2.111536 13 1 0 -6.386710 0.423359 -1.374210 14 6 0 -1.693029 -0.488371 -0.208978 15 8 0 -4.200285 -2.800656 -0.346037 16 7 0 -0.355913 -0.388519 -0.312882 17 8 0 -1.778612 1.917605 0.284469 18 1 0 0.159319 -1.195151 -0.586962 19 6 0 0.296135 0.845574 -0.222246 20 6 0 -0.435996 1.986842 0.067622 21 6 0 0.180804 3.216482 0.165101 22 6 0 1.664530 0.945355 -0.420002 23 6 0 1.548258 3.304798 -0.038898 24 6 0 2.293492 2.177786 -0.336642 25 8 0 2.322927 -0.198552 -0.739428 26 1 0 3.351187 2.243970 -0.511803 27 6 0 3.408959 -0.612815 0.074037 28 6 0 4.457364 -1.224267 -0.843929 29 1 0 3.045847 -1.342359 0.792670 30 1 0 3.828553 0.222557 0.610145 31 7 0 5.618328 -1.720925 -0.138132 32 1 0 4.780346 -0.478801 -1.554510 33 1 0 4.022634 -2.047898 -1.397857 34 1 0 5.493065 -2.564806 0.376454 35 1 0 -4.370634 1.468847 0.337055 36 1 0 -0.413935 4.080313 0.394320 37 1 0 2.033375 4.261096 0.027264 38 6 0 6.543196 -0.852923 0.390953 39 7 0 6.434333 0.396059 0.236579 40 7 0 7.537394 -1.519261 1.095164 41 1 0 7.229341 0.889990 0.594580 42 1 0 7.839937 -2.375583 0.680720 43 1 0 8.306153 -0.947010 1.369562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5283733 0.0818075 0.0729715 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2136.5731522688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.96D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 -0.005311 0.000221 -0.000261 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64548280 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0014 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 0.000004187 -0.000006934 0.000243701 2 6 0.000063403 0.000137905 0.000058813 3 8 -0.000062833 -0.000186693 -0.000251068 4 7 -0.000072492 0.000018961 0.000047571 5 6 -0.000113317 -0.000198238 -0.000074930 6 6 0.000455319 -0.000063112 -0.000103723 7 7 -0.000269755 0.000110649 -0.000005963 8 6 0.000116328 -0.000349245 0.000004288 9 1 -0.000128594 0.000213602 0.000119657 10 1 -0.000056254 0.000036777 -0.000066817 11 1 0.000041497 0.000066256 0.000131026 12 1 0.000051488 -0.000010701 -0.000064984 13 1 -0.000276466 -0.000028680 0.000027466 14 6 0.000252058 0.000291463 -0.000056688 15 8 -0.000083276 0.000257614 -0.000138008 16 7 -0.000102052 -0.000215674 0.000079741 17 8 0.000072260 0.000095042 0.000107901 18 1 -0.000058843 0.000097124 -0.000007944 19 6 0.000176921 -0.000142637 0.000070938 20 6 0.000031772 -0.000063613 -0.000128028 21 6 -0.000035244 0.000059522 -0.000031908 22 6 -0.000137637 0.000522135 0.000064402 23 6 -0.000004275 -0.000095730 0.000055929 24 6 0.000270281 0.000024427 -0.000317526 25 8 0.000045538 -0.000723466 -0.000091568 26 1 0.000114992 0.000270759 0.000098241 27 6 -0.000010850 -0.000176577 0.000020570 28 6 0.000000078 -0.000035672 0.000248340 29 1 0.000059420 0.000129203 -0.000036180 30 1 -0.000139071 -0.000162059 0.000107054 31 7 -0.000049979 0.000216651 -0.000355445 32 1 0.000016466 0.000014343 -0.000097244 33 1 -0.000029706 -0.000045797 0.000104964 34 1 0.000019631 -0.000082471 0.000001694 35 1 0.000000364 -0.000114755 0.000039697 36 1 0.000004778 -0.000020067 -0.000011569 37 1 0.000000563 0.000035322 0.000000969 38 6 0.000473704 0.000284486 0.000258327 39 7 -0.000526796 -0.000024110 0.000046708 40 7 -0.000104875 0.000018310 -0.000046514 41 1 -0.000050344 0.000029762 -0.000055315 42 1 0.000033438 -0.000111285 0.000047879 43 1 0.000008170 -0.000072796 -0.000044454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723466 RMS 0.000165295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001165870 RMS 0.000164555 Search for a local minimum. Step number 25 out of a maximum of 233 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 22 23 24 25 DE= -3.06D-05 DEPred=-6.45D-05 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.10D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= -1 0 0 1 0 Eigenvalues --- 0.00251 0.00261 0.00440 0.00615 0.00688 Eigenvalues --- 0.00858 0.00933 0.01059 0.01202 0.01250 Eigenvalues --- 0.01281 0.01324 0.01508 0.01605 0.01635 Eigenvalues --- 0.01806 0.01857 0.01880 0.02020 0.02090 Eigenvalues --- 0.02131 0.02157 0.02211 0.02309 0.02357 Eigenvalues --- 0.02448 0.02602 0.02708 0.03075 0.03128 Eigenvalues --- 0.04189 0.04745 0.05382 0.05412 0.05494 Eigenvalues --- 0.05577 0.05689 0.05786 0.06006 0.08404 Eigenvalues --- 0.08645 0.09556 0.11259 0.13010 0.13912 Eigenvalues --- 0.14071 0.14576 0.15363 0.15762 0.15864 Eigenvalues --- 0.15960 0.16010 0.16020 0.16052 0.16096 Eigenvalues --- 0.16113 0.16229 0.16809 0.18976 0.20863 Eigenvalues --- 0.21670 0.22120 0.22240 0.22385 0.23402 Eigenvalues --- 0.23574 0.23804 0.24372 0.24789 0.24890 Eigenvalues --- 0.24970 0.25385 0.25688 0.25889 0.26692 Eigenvalues --- 0.27238 0.28026 0.28931 0.29432 0.31731 Eigenvalues --- 0.33344 0.33546 0.33589 0.33607 0.33765 Eigenvalues --- 0.33829 0.34367 0.34489 0.34949 0.35630 Eigenvalues --- 0.36233 0.37015 0.37464 0.37646 0.38788 Eigenvalues --- 0.38932 0.38936 0.39139 0.39941 0.40038 Eigenvalues --- 0.40204 0.41956 0.42495 0.42666 0.43827 Eigenvalues --- 0.44493 0.45236 0.46137 0.46981 0.48124 Eigenvalues --- 0.49031 0.49106 0.50005 0.52210 0.56065 Eigenvalues --- 0.56770 0.56978 0.57560 0.58746 0.62196 Eigenvalues --- 0.69316 0.76148 0.85365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 RFO step: Lambda=-5.26350207D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58505 0.60862 -0.16010 -0.14133 0.10776 Iteration 1 RMS(Cart)= 0.02709745 RMS(Int)= 0.00011584 Iteration 2 RMS(Cart)= 0.00034119 RMS(Int)= 0.00001785 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86386 0.00013 0.00061 -0.00048 0.00013 2.86400 R2 2.62957 0.00036 0.00125 -0.00106 0.00019 2.62976 R3 2.78213 -0.00032 -0.00088 0.00068 -0.00020 2.78192 R4 2.03453 -0.00020 -0.00015 0.00002 -0.00012 2.03440 R5 2.04756 -0.00008 -0.00002 -0.00007 -0.00009 2.04747 R6 2.04601 0.00007 0.00026 -0.00016 0.00010 2.04612 R7 2.05052 -0.00008 0.00009 -0.00018 -0.00009 2.05043 R8 1.79229 0.00006 0.00024 -0.00000 0.00024 1.79252 R9 2.58565 -0.00005 -0.00052 0.00043 -0.00010 2.58555 R10 2.43306 -0.00018 0.00040 -0.00048 -0.00008 2.43297 R11 2.51256 -0.00008 -0.00008 0.00003 -0.00006 2.51250 R12 2.72207 0.00013 -0.00031 0.00052 0.00020 2.72227 R13 2.58661 0.00002 -0.00021 0.00028 0.00007 2.58668 R14 2.58559 -0.00051 0.00059 -0.00106 -0.00046 2.58513 R15 2.02317 0.00011 -0.00003 0.00011 0.00008 2.02325 R16 2.63996 0.00008 0.00050 -0.00053 -0.00003 2.63993 R17 2.26966 -0.00007 0.00044 -0.00045 -0.00001 2.26965 R18 2.54141 -0.00020 0.00014 -0.00029 -0.00014 2.54127 R19 1.88143 0.00004 -0.00020 0.00027 0.00007 1.88150 R20 2.64317 -0.00024 0.00005 -0.00033 -0.00028 2.64289 R21 2.57338 -0.00001 0.00015 -0.00014 0.00000 2.57339 R22 2.62021 -0.00015 -0.00003 -0.00036 -0.00039 2.61981 R23 2.61955 -0.00005 -0.00004 0.00012 0.00008 2.61962 R24 2.60615 0.00007 0.00012 0.00007 0.00019 2.60634 R25 2.61804 0.00006 -0.00007 -0.00001 -0.00009 2.61795 R26 2.02867 0.00000 -0.00001 0.00001 -0.00000 2.02867 R27 2.61945 -0.00044 -0.00018 -0.00021 -0.00038 2.61907 R28 2.56617 -0.00064 0.00042 -0.00078 -0.00035 2.56581 R29 2.61451 0.00009 0.00007 0.00022 0.00029 2.61480 R30 2.03022 0.00000 -0.00002 0.00000 -0.00002 2.03020 R31 2.02983 0.00012 0.00010 -0.00004 0.00007 2.02990 R32 2.68102 0.00001 -0.00040 0.00047 0.00006 2.68108 R33 2.87567 0.00004 0.00026 -0.00022 0.00005 2.87571 R34 2.05322 0.00006 -0.00002 0.00010 0.00008 2.05330 R35 2.03645 0.00013 -0.00018 0.00008 -0.00010 2.03635 R36 2.73368 0.00022 0.00103 -0.00073 0.00030 2.73398 R37 2.03965 0.00002 0.00000 0.00005 0.00005 2.03970 R38 2.04771 -0.00008 0.00003 -0.00009 -0.00006 2.04765 R39 1.88274 -0.00001 0.00042 -0.00035 0.00008 1.88282 R40 2.59708 0.00028 0.00238 -0.00173 0.00065 2.59773 R41 2.38708 0.00047 0.00017 0.00011 0.00028 2.38736 R42 2.62417 -0.00018 -0.00191 0.00125 -0.00065 2.62351 R43 1.89366 0.00003 0.00017 -0.00014 0.00003 1.89369 R44 1.88649 -0.00007 -0.00033 0.00007 -0.00026 1.88623 R45 1.88382 -0.00006 -0.00016 -0.00006 -0.00021 1.88360 A1 1.88601 0.00016 0.00214 -0.00179 0.00036 1.88637 A2 1.95138 0.00006 -0.00079 0.00100 0.00022 1.95160 A3 1.92478 -0.00001 -0.00042 0.00047 0.00005 1.92483 A4 1.91527 -0.00017 0.00025 -0.00069 -0.00044 1.91483 A5 1.94463 0.00005 -0.00009 0.00052 0.00043 1.94506 A6 1.84247 -0.00010 -0.00119 0.00057 -0.00063 1.84183 A7 1.91464 -0.00011 0.00049 -0.00065 -0.00017 1.91447 A8 1.91558 0.00021 -0.00043 0.00071 0.00029 1.91586 A9 1.93085 -0.00003 0.00063 -0.00082 -0.00019 1.93066 A10 1.90386 -0.00002 0.00000 0.00013 0.00013 1.90400 A11 1.89246 0.00004 -0.00029 0.00041 0.00011 1.89257 A12 1.90610 -0.00008 -0.00040 0.00022 -0.00018 1.90592 A13 1.91235 0.00033 0.00041 0.00021 0.00063 1.91297 A14 2.10610 -0.00003 -0.00025 0.00016 -0.00009 2.10600 A15 2.03464 -0.00004 0.00014 -0.00017 -0.00002 2.03462 A16 2.11880 0.00003 -0.00002 0.00002 0.00000 2.11880 A17 2.12973 0.00002 -0.00014 0.00016 0.00002 2.12975 A18 2.10436 -0.00002 -0.00024 0.00012 -0.00013 2.10423 A19 2.13765 0.00007 0.00016 0.00011 0.00028 2.13793 A20 2.04104 -0.00004 0.00007 -0.00023 -0.00016 2.04088 A21 2.08783 -0.00042 -0.00104 0.00053 -0.00051 2.08731 A22 2.07134 0.00024 0.00102 -0.00094 0.00008 2.07142 A23 2.11951 0.00018 -0.00019 0.00041 0.00022 2.11973 A24 2.04885 -0.00011 0.00007 -0.00019 -0.00011 2.04874 A25 2.14920 -0.00028 -0.00031 0.00008 -0.00023 2.14897 A26 2.08512 0.00039 0.00023 0.00011 0.00034 2.08547 A27 2.14995 0.00002 0.00020 -0.00020 0.00000 2.14995 A28 2.09334 0.00004 -0.00055 0.00066 0.00012 2.09345 A29 2.03989 -0.00007 0.00033 -0.00046 -0.00012 2.03977 A30 2.06649 0.00008 -0.00043 0.00098 0.00054 2.06703 A31 2.12234 0.00003 -0.00009 -0.00005 -0.00014 2.12220 A32 2.08453 -0.00011 0.00063 -0.00094 -0.00032 2.08421 A33 2.07151 -0.00007 0.00001 -0.00022 -0.00021 2.07130 A34 2.08705 0.00014 -0.00016 0.00054 0.00038 2.08742 A35 2.11117 -0.00014 0.00035 -0.00088 -0.00054 2.11063 A36 2.08497 -0.00001 -0.00019 0.00035 0.00016 2.08512 A37 2.10835 -0.00005 0.00020 -0.00036 -0.00016 2.10819 A38 2.06579 0.00014 -0.00029 0.00061 0.00032 2.06611 A39 2.10890 -0.00009 0.00011 -0.00028 -0.00017 2.10873 A40 2.08045 0.00001 0.00013 -0.00015 -0.00002 2.08044 A41 2.07690 -0.00002 -0.00011 0.00004 -0.00007 2.07683 A42 2.12583 0.00001 -0.00002 0.00011 0.00008 2.12591 A43 2.09825 0.00021 0.00001 0.00016 0.00018 2.09843 A44 2.03928 0.00010 0.00085 -0.00277 -0.00192 2.03736 A45 2.14493 -0.00031 -0.00080 0.00243 0.00162 2.14655 A46 2.10764 -0.00003 -0.00039 0.00053 0.00015 2.10778 A47 2.08676 0.00004 0.00015 -0.00006 0.00009 2.08685 A48 2.08876 -0.00002 0.00023 -0.00047 -0.00024 2.08852 A49 2.08608 -0.00009 0.00033 -0.00062 -0.00029 2.08579 A50 2.08492 -0.00008 -0.00058 0.00106 0.00048 2.08540 A51 2.11215 0.00017 0.00025 -0.00042 -0.00017 2.11198 A52 2.07401 -0.00117 -0.00148 0.00068 -0.00080 2.07321 A53 1.87427 0.00000 0.00032 0.00003 0.00035 1.87462 A54 1.89597 0.00015 0.00024 -0.00022 0.00002 1.89599 A55 1.93580 -0.00019 -0.00019 0.00002 -0.00016 1.93563 A56 1.93846 -0.00016 0.00013 -0.00033 -0.00020 1.93826 A57 1.92125 0.00017 -0.00055 0.00067 0.00011 1.92136 A58 1.89820 0.00003 0.00006 -0.00018 -0.00013 1.89807 A59 1.97855 0.00040 0.00126 -0.00037 0.00089 1.97944 A60 1.90264 0.00009 -0.00011 0.00087 0.00077 1.90340 A61 1.91493 -0.00031 -0.00049 -0.00050 -0.00100 1.91393 A62 1.89461 -0.00016 0.00096 -0.00123 -0.00026 1.89435 A63 1.88644 -0.00006 -0.00153 0.00134 -0.00019 1.88625 A64 1.88439 0.00003 -0.00015 -0.00011 -0.00025 1.88414 A65 2.02851 -0.00032 -0.00081 -0.00081 -0.00154 2.02697 A66 2.10723 0.00043 0.00044 -0.00052 -0.00001 2.10722 A67 2.00505 -0.00005 -0.00096 0.00010 -0.00077 2.00428 A68 2.11699 0.00033 0.00189 -0.00175 0.00015 2.11715 A69 1.95409 -0.00018 -0.00071 0.00060 -0.00010 1.95398 A70 2.21196 -0.00015 -0.00108 0.00105 -0.00002 2.21194 A71 1.95555 -0.00000 0.00051 -0.00053 -0.00002 1.95553 A72 2.00209 -0.00008 0.00395 -0.00334 0.00071 2.00280 A73 2.00012 -0.00004 0.00323 -0.00248 0.00085 2.00096 A74 1.95301 0.00008 0.00381 -0.00297 0.00098 1.95399 D1 1.05543 0.00006 -0.00118 0.00140 0.00022 1.05565 D2 -3.13616 0.00009 -0.00114 0.00159 0.00046 -3.13570 D3 -1.03160 0.00011 -0.00151 0.00181 0.00030 -1.03129 D4 -3.11825 -0.00001 0.00007 -0.00002 0.00005 -3.11820 D5 -1.02665 0.00002 0.00011 0.00018 0.00029 -1.02636 D6 1.07791 0.00004 -0.00026 0.00040 0.00013 1.07805 D7 -1.07398 -0.00010 -0.00218 0.00161 -0.00057 -1.07455 D8 1.01762 -0.00007 -0.00214 0.00181 -0.00033 1.01729 D9 3.12218 -0.00006 -0.00251 0.00203 -0.00049 3.12170 D10 -2.86699 -0.00013 -0.00052 -0.00942 -0.00994 -2.87693 D11 1.28434 -0.00021 -0.00106 -0.00910 -0.01017 1.27417 D12 -0.74984 -0.00000 0.00031 -0.00968 -0.00938 -0.75922 D13 -1.40993 -0.00004 -0.00388 0.00428 0.00040 -1.40953 D14 1.63125 -0.00001 -0.00635 0.00439 -0.00196 1.62929 D15 0.68249 0.00009 -0.00152 0.00222 0.00070 0.68319 D16 -2.55951 0.00012 -0.00399 0.00233 -0.00166 -2.56117 D17 2.78000 -0.00000 -0.00218 0.00280 0.00062 2.78061 D18 -0.46201 0.00003 -0.00465 0.00291 -0.00175 -0.46375 D19 0.06817 -0.00003 0.00460 -0.00340 0.00119 0.06937 D20 -3.07765 -0.00001 0.00221 -0.00090 0.00131 -3.07634 D21 -0.01319 -0.00001 -0.00289 0.00294 0.00005 -0.01314 D22 3.13227 0.00006 0.00092 -0.00018 0.00074 3.13301 D23 0.01119 -0.00003 0.00130 -0.00162 -0.00032 0.01087 D24 -3.11270 0.00000 0.00209 -0.00166 0.00043 -3.11226 D25 -3.13623 -0.00001 -0.00047 0.00040 -0.00008 -3.13631 D26 0.02307 0.00002 0.00033 0.00035 0.00068 0.02374 D27 -0.02845 0.00003 -0.00018 -0.00035 -0.00052 -0.02898 D28 3.10938 -0.00003 -0.00388 0.00268 -0.00120 3.10818 D29 3.11901 0.00001 0.00160 -0.00238 -0.00077 3.11824 D30 -0.02634 -0.00005 -0.00210 0.00065 -0.00145 -0.02779 D31 -3.02169 0.00004 0.00213 0.00002 0.00215 -3.01954 D32 0.11376 0.00006 0.00026 0.00215 0.00241 0.11617 D33 3.08377 0.00004 -0.00193 0.00111 -0.00081 3.08295 D34 0.04543 0.00001 0.00055 0.00108 0.00163 0.04706 D35 -0.07458 0.00001 -0.00268 0.00115 -0.00152 -0.07610 D36 -3.11291 -0.00002 -0.00020 0.00112 0.00092 -3.11200 D37 -3.12459 0.00002 -0.00094 0.00133 0.00039 -3.12420 D38 0.02107 0.00001 0.00136 -0.00108 0.00028 0.02135 D39 -0.08531 0.00002 -0.00350 0.00144 -0.00206 -0.08737 D40 3.06035 0.00001 -0.00120 -0.00097 -0.00217 3.05818 D41 0.07966 -0.00003 -0.00152 0.00022 -0.00129 0.07837 D42 3.07009 -0.00004 -0.00070 0.00007 -0.00063 3.06946 D43 -3.05830 0.00003 0.00206 -0.00270 -0.00063 -3.05894 D44 -0.06787 0.00002 0.00287 -0.00286 0.00002 -0.06785 D45 0.07425 0.00000 -0.00193 0.00235 0.00041 0.07466 D46 -3.06567 0.00004 -0.00066 0.00170 0.00105 -3.06462 D47 3.06316 0.00001 -0.00123 0.00236 0.00114 3.06430 D48 -0.07676 0.00004 0.00005 0.00171 0.00178 -0.07498 D49 -0.10761 -0.00004 0.00079 -0.00273 -0.00194 -0.10955 D50 3.05227 -0.00003 -0.00026 -0.00120 -0.00146 3.05081 D51 0.01702 0.00002 -0.00004 0.00062 0.00058 0.01759 D52 3.13987 0.00000 0.00103 -0.00094 0.00009 3.13995 D53 -3.12623 -0.00002 -0.00130 0.00125 -0.00005 -3.12628 D54 -0.00338 -0.00003 -0.00023 -0.00031 -0.00054 -0.00391 D55 3.13294 0.00002 -0.00071 0.00048 -0.00024 3.13270 D56 0.03109 0.00003 -0.00228 0.00517 0.00290 0.03399 D57 -0.00698 0.00005 0.00057 -0.00017 0.00040 -0.00659 D58 -3.10883 0.00007 -0.00101 0.00453 0.00353 -3.10530 D59 3.13038 -0.00003 0.00085 -0.00109 -0.00025 3.13014 D60 -0.01453 -0.00000 0.00061 -0.00081 -0.00021 -0.01474 D61 0.00709 -0.00001 -0.00021 0.00044 0.00023 0.00732 D62 -3.13783 0.00001 -0.00045 0.00072 0.00027 -3.13756 D63 -0.00048 0.00003 0.00031 -0.00010 0.00021 -0.00027 D64 3.13243 0.00005 -0.00005 0.00063 0.00057 3.13300 D65 -3.13865 0.00001 0.00056 -0.00038 0.00017 -3.13849 D66 -0.00575 0.00003 0.00019 0.00034 0.00053 -0.00521 D67 0.01345 -0.00003 -0.00046 0.00050 0.00004 0.01348 D68 -3.11995 -0.00014 -0.00039 -0.00084 -0.00123 -3.12118 D69 3.11280 -0.00004 0.00123 -0.00462 -0.00339 3.10941 D70 -0.02060 -0.00014 0.00131 -0.00596 -0.00465 -0.02525 D71 -2.16113 -0.00041 -0.02032 -0.00664 -0.02697 -2.18809 D72 1.02137 -0.00041 -0.02195 -0.00175 -0.02370 0.99767 D73 -0.00973 -0.00001 0.00002 -0.00037 -0.00034 -0.01007 D74 3.12354 0.00010 -0.00006 0.00100 0.00094 3.12448 D75 3.14056 -0.00003 0.00039 -0.00110 -0.00071 3.13985 D76 -0.00936 0.00008 0.00031 0.00027 0.00058 -0.00878 D77 -2.50107 -0.00010 0.00399 0.00244 0.00642 -2.49465 D78 1.68420 0.00001 0.00351 0.00293 0.00645 1.69065 D79 -0.40113 -0.00000 0.00340 0.00328 0.00669 -0.39444 D80 -3.11896 -0.00004 -0.00132 -0.00097 -0.00230 -3.12126 D81 1.05190 -0.00015 -0.00332 0.00022 -0.00310 1.04880 D82 -1.00830 -0.00006 -0.00279 0.00013 -0.00266 -1.01096 D83 -1.04824 0.00005 -0.00076 -0.00140 -0.00217 -1.05041 D84 3.12262 -0.00006 -0.00276 -0.00021 -0.00297 3.11965 D85 1.06242 0.00002 -0.00223 -0.00030 -0.00253 1.05989 D86 1.05508 0.00009 -0.00098 -0.00141 -0.00238 1.05270 D87 -1.05724 -0.00002 -0.00298 -0.00021 -0.00318 -1.06042 D88 -3.11744 0.00007 -0.00245 -0.00030 -0.00275 -3.12018 D89 1.28384 -0.00020 -0.00546 -0.00299 -0.00847 1.27537 D90 -1.28158 -0.00029 -0.00321 -0.00076 -0.00395 -1.28554 D91 -2.88250 0.00005 -0.00409 -0.00300 -0.00710 -2.88961 D92 0.83526 -0.00003 -0.00183 -0.00077 -0.00258 0.83267 D93 -0.84281 -0.00002 -0.00457 -0.00306 -0.00765 -0.85046 D94 2.87495 -0.00011 -0.00231 -0.00083 -0.00313 2.87182 D95 -0.04505 -0.00019 -0.00360 -0.00121 -0.00481 -0.04985 D96 3.07924 -0.00002 0.00416 -0.00682 -0.00266 3.07658 D97 -2.61770 -0.00019 -0.00137 0.00127 -0.00010 -2.61780 D98 0.50659 -0.00002 0.00638 -0.00434 0.00204 0.50863 D99 -3.03803 0.00016 0.00576 -0.00299 0.00276 -3.03527 D100 0.12358 -0.00003 -0.00323 0.00351 0.00028 0.12387 D101 0.68212 -0.00013 -0.01013 0.00516 -0.00493 0.67720 D102 2.97670 -0.00014 0.00340 -0.00522 -0.00187 2.97483 D103 -2.47792 0.00005 -0.00183 -0.00086 -0.00264 -2.48056 D104 -0.18334 0.00004 0.01170 -0.01124 0.00042 -0.18292 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.116676 0.001800 NO RMS Displacement 0.027107 0.001200 NO Predicted change in Energy=-2.336165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.598278 -6.566531 2.113215 2 6 0 7.297485 -6.373133 3.443866 3 8 0 5.755822 -7.668589 2.224154 4 7 0 5.671678 -3.315155 0.590036 5 6 0 3.878766 -4.088145 1.986806 6 6 0 4.574293 -5.185608 2.268845 7 7 0 5.815973 -5.380228 1.728699 8 6 0 6.415637 -4.416792 0.913977 9 1 0 7.321805 -6.701724 1.327586 10 1 0 7.880362 -7.254988 3.681565 11 1 0 7.957409 -5.516430 3.389738 12 1 0 6.573496 -6.216365 4.236696 13 1 0 5.488507 -7.953168 1.359672 14 6 0 4.495865 -3.147543 1.086985 15 8 0 7.540649 -4.585522 0.528756 16 7 0 3.781159 -2.054440 0.766416 17 8 0 2.637615 -3.873124 2.522484 18 1 0 4.154681 -1.424967 0.091464 19 6 0 2.469074 -1.878662 1.217518 20 6 0 1.913879 -2.805069 2.086704 21 6 0 0.623019 -2.655418 2.548782 22 6 0 1.713601 -0.791780 0.805664 23 6 0 -0.123898 -1.567488 2.127186 24 6 0 0.411108 -0.637415 1.253491 25 8 0 2.296552 0.057051 -0.079316 26 1 0 -0.169781 0.199085 0.911889 27 6 0 2.364366 1.437473 0.241209 28 6 0 2.148938 2.215496 -1.048765 29 1 0 3.342438 1.647770 0.665189 30 1 0 1.609602 1.702026 0.963392 31 7 0 2.219558 3.649877 -0.873628 32 1 0 1.179551 1.966433 -1.452837 33 1 0 2.898149 1.928461 -1.777061 34 1 0 3.128073 4.029133 -0.720432 35 1 0 4.195468 -5.959044 2.904922 36 1 0 0.223741 -3.388397 3.223895 37 1 0 -1.132739 -1.449411 2.477179 38 6 0 1.197294 4.333856 -0.259755 39 7 0 0.147323 3.742865 0.120124 40 7 0 1.489622 5.683190 -0.114049 41 1 0 -0.543689 4.384525 0.459208 42 1 0 1.970171 6.092558 -0.887222 43 1 0 0.723098 6.244338 0.187754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515561 0.000000 3 O 1.391607 2.354280 0.000000 4 N 3.708114 4.487630 4.650786 0.000000 5 C 3.681591 4.362549 4.049598 2.400628 0.000000 6 C 2.455134 3.194787 2.750128 2.742489 1.329559 7 N 1.472130 2.474376 2.342154 2.362605 2.342833 8 C 2.468382 3.317419 3.567366 1.368217 2.773929 9 H 1.076561 2.141777 2.047184 3.838717 4.372628 10 H 2.139494 1.083473 2.609365 5.473401 5.377162 11 H 2.139967 1.082759 3.292014 4.231845 4.543516 12 H 2.152301 1.085041 2.613020 4.746412 4.105228 13 H 1.929296 3.180060 0.948562 4.705004 4.233552 14 C 4.142797 4.879385 4.829131 1.287474 1.440563 15 O 2.706099 3.428200 3.945286 2.260672 3.972742 16 N 5.487165 6.179352 6.127230 2.279160 2.373781 17 O 4.807160 5.367809 4.921155 3.640223 1.368810 18 H 6.041053 6.752789 6.789317 2.474402 3.280391 19 C 6.310999 6.962072 6.733445 3.565658 2.731456 20 C 6.007736 6.599711 6.199455 4.076917 2.348839 21 C 7.154736 7.692274 7.182126 5.455355 3.601169 22 C 7.675774 8.324144 8.101985 4.698967 4.116924 23 C 8.377246 8.938948 8.473720 6.245467 4.732308 24 C 8.612467 9.225962 8.885130 5.940038 4.946710 25 O 8.196577 8.875213 8.772572 4.817808 4.894376 26 H 9.644862 10.264746 9.936554 6.824669 5.993874 27 C 9.246323 9.777435 9.917379 5.800643 5.989405 28 C 10.340151 10.975236 11.018926 6.758954 7.207141 29 H 8.953882 9.364738 9.749324 5.482848 5.910587 30 H 9.725123 10.183956 10.324199 6.466217 6.302584 31 N 11.509535 12.036894 12.255981 7.910190 8.414989 32 H 10.718713 11.443565 11.282560 7.228258 7.468255 33 H 10.049382 10.748428 10.783291 6.386792 7.164346 34 H 11.503911 11.955438 12.345539 7.881993 8.589696 35 H 2.601794 3.175601 2.412611 3.811567 2.107961 36 H 7.208943 7.680813 7.065652 6.051660 3.921638 37 H 9.278254 9.810514 9.284097 7.303588 5.684942 38 C 12.394355 12.867352 13.077027 8.902225 9.119618 39 N 12.323590 12.825969 12.888114 8.975242 8.873156 40 N 13.457887 13.847200 14.210477 9.947640 10.276215 41 H 13.178355 13.642558 13.714096 9.896109 9.678730 42 H 13.808495 14.231375 14.607566 10.217069 10.749395 43 H 14.224749 14.595390 14.934683 10.771916 10.952399 6 7 8 9 10 6 C 0.000000 7 N 1.367993 0.000000 8 C 2.411907 1.396989 0.000000 9 H 3.276187 2.043226 2.492615 0.000000 10 H 4.148278 3.404425 4.226147 2.481795 0.000000 11 H 3.579290 2.713549 3.116995 2.461988 1.764562 12 H 2.988597 2.750094 3.782043 3.042772 1.759206 13 H 3.053158 2.619816 3.682957 2.219937 3.405821 14 C 2.357256 2.671960 2.307911 4.547091 5.920961 15 O 3.491029 2.246315 1.201048 2.272517 4.145077 16 N 3.562382 4.015884 3.541603 5.869270 7.235140 17 O 2.353225 3.606025 4.142019 5.600928 6.345618 18 H 4.365716 4.591788 3.839201 6.277168 7.794784 19 C 4.058710 4.870729 4.702085 6.842736 8.016137 20 C 3.574625 4.688918 4.923288 6.708639 7.612114 21 C 4.700297 5.921478 6.271320 7.920710 8.666503 22 C 5.443361 6.223770 5.938147 8.164055 9.384712 23 C 5.931597 7.069501 7.235739 9.079549 9.941424 24 C 6.248928 7.206432 7.103050 9.194512 10.270227 25 O 6.179598 6.724526 6.161879 8.538944 9.939269 26 H 7.303594 8.223452 8.042018 10.194009 11.315437 27 C 7.270508 7.785067 7.151072 9.591817 10.854545 28 C 8.465531 8.880117 8.126765 10.579338 12.038077 29 H 7.126305 7.526100 6.803334 9.272981 10.437929 30 H 7.611380 8.272701 7.780768 10.167837 11.266721 31 N 9.668800 10.062261 9.266809 11.748783 13.103837 32 H 8.747965 9.251596 8.588596 10.981575 12.501903 33 H 8.353968 8.615160 7.738000 10.182714 11.787908 34 H 9.794834 10.087573 9.209398 11.701840 13.011272 35 H 1.070657 2.084362 3.357314 3.579601 3.982599 36 H 4.803060 6.121769 6.688265 8.059568 8.589752 37 H 6.824425 8.018487 8.259959 10.019364 10.788478 38 C 10.412402 10.938445 10.255856 12.720586 13.946279 39 N 10.194738 10.860568 10.319979 12.728731 13.908146 40 N 11.546607 12.021325 11.284152 13.765129 14.921283 41 H 11.002544 11.722087 11.229524 13.620756 14.725029 42 H 11.997468 12.379744 11.552183 14.044181 15.295789 43 H 12.239538 12.784460 12.107522 14.575413 15.673702 11 12 13 14 15 11 H 0.000000 12 H 1.767048 0.000000 13 H 4.019245 3.531424 0.000000 14 C 4.785038 4.863631 4.914645 0.000000 15 O 3.037351 4.164596 4.030230 3.413227 0.000000 16 N 6.025633 6.096032 6.169439 1.344783 4.538350 17 O 5.634961 4.890855 5.111407 2.457686 5.340618 18 H 6.486865 6.781675 6.782687 2.018597 4.652430 19 C 6.933521 6.691591 6.785043 2.394781 5.789849 20 C 6.750824 6.162097 6.309474 2.789870 6.103913 21 C 7.917441 7.137057 7.290618 4.168690 7.460524 22 C 8.245296 8.050882 8.114329 3.656467 6.958710 23 C 9.082714 8.421234 8.536104 4.992073 8.390994 24 C 9.236611 8.831717 8.905700 4.797259 8.181878 25 O 8.668525 8.733611 8.742018 4.057912 7.030205 26 H 10.240023 9.883529 9.933578 5.744460 9.082400 27 C 9.463199 9.605308 9.959687 5.126499 7.946890 28 C 10.640551 10.890780 10.970643 6.231506 8.821165 29 H 8.946892 9.221714 9.862349 4.950083 7.516483 30 H 9.914026 9.902307 10.412767 5.644830 8.654449 31 N 11.624130 11.933772 12.259866 7.431721 9.904669 32 H 11.197462 11.332415 11.174784 6.603134 9.344431 33 H 10.378744 10.770870 10.686236 6.043283 8.324756 34 H 11.460094 11.891774 12.388463 7.526107 9.759281 35 H 3.818789 2.737674 2.834833 3.361499 4.327004 36 H 8.022820 7.024426 7.213198 4.782827 7.888854 37 H 10.000209 9.230699 9.348185 6.041313 9.426516 38 C 12.491841 12.666048 13.115182 8.286471 10.973386 39 N 12.546807 12.547037 12.917504 8.205020 11.144069 40 N 13.399264 13.651893 14.286819 9.405414 11.936271 41 H 13.374812 13.315503 13.762881 9.084230 12.075723 42 H 13.744381 14.105131 14.652974 9.780393 12.126690 43 H 14.174048 14.348875 15.021707 10.161191 12.801607 16 17 18 19 20 16 N 0.000000 17 O 2.774721 0.000000 18 H 0.995648 3.768928 0.000000 19 C 1.398556 2.389398 2.077284 0.000000 20 C 2.406935 1.361778 3.302553 1.386346 0.000000 21 C 3.675847 2.354166 4.474937 2.404898 1.379215 22 C 2.422943 3.646362 2.621046 1.386246 2.394683 23 C 4.163927 3.619139 4.740328 2.765470 2.384487 24 C 3.688149 4.127649 3.998109 2.403582 2.766095 25 O 2.716195 4.725670 2.382894 2.336349 3.609683 26 H 4.550766 5.201767 4.691653 3.372536 3.840152 27 C 3.804813 5.786305 3.379529 3.458453 4.648435 28 C 4.918473 7.075586 4.309999 4.690485 5.923891 29 H 3.729488 5.867417 3.229646 3.674718 4.887664 30 H 4.343443 5.879615 4.125018 3.691152 4.654924 31 N 6.137392 8.264617 5.516352 5.916071 7.107976 32 H 5.278340 7.213152 4.768424 4.855762 5.986219 33 H 4.807545 7.225812 4.039275 4.862694 6.189004 34 H 6.296595 8.555859 5.608949 6.252358 7.487362 35 H 4.471106 2.631393 5.336203 4.741021 3.977774 36 H 4.524806 2.560024 5.396246 3.368437 2.118972 37 H 5.238241 4.482410 5.800779 3.839799 3.357404 38 C 6.967045 8.784640 6.483327 6.511155 7.548749 39 N 6.872497 8.365177 6.539589 6.180321 7.061416 40 N 8.117714 9.979596 7.594121 7.740414 8.779171 41 H 7.762665 9.086615 7.480649 6.991372 7.770370 42 H 8.508101 10.553975 7.889430 8.259491 9.381640 43 H 8.863200 10.558379 8.402576 8.372095 9.322861 21 22 23 24 25 21 C 0.000000 22 C 2.775063 0.000000 23 C 1.385358 2.392602 0.000000 24 C 2.407285 1.385952 1.383694 0.000000 25 O 4.130993 1.357769 3.656003 2.411132 0.000000 26 H 3.384692 2.130780 2.144723 1.074178 2.661853 27 C 5.010882 2.389911 4.333377 3.024085 1.418767 28 C 6.244724 3.559794 5.437225 4.057036 2.370760 29 H 5.427761 2.936707 4.948818 3.763092 2.044151 30 H 4.740689 2.500952 3.879325 2.644529 2.065208 31 N 7.349733 4.775388 6.458914 5.116249 3.680388 32 H 6.138745 3.604688 5.196551 3.833372 2.603842 33 H 6.700827 3.933616 6.049593 4.685439 2.597390 34 H 7.851515 5.250800 7.071521 5.749343 4.108515 35 H 4.878850 6.104684 6.208667 6.735602 6.978893 36 H 1.073526 3.848369 2.153911 3.389026 5.203735 37 H 2.131259 3.365723 1.074336 2.130778 4.534880 38 C 7.554312 5.260592 6.501453 5.255620 4.419501 39 N 6.860226 4.846256 5.683460 4.532214 4.271322 40 N 8.796252 6.543796 7.758796 6.556173 5.683818 41 H 7.435612 5.657696 6.195550 5.173240 5.204230 42 H 9.494632 7.094068 8.494003 7.232280 6.098081 43 H 9.208156 7.132311 8.093419 6.970772 6.389805 26 27 28 29 30 26 H 0.000000 27 C 2.899192 0.000000 28 C 3.645070 1.521763 0.000000 29 H 3.807260 1.086559 2.164346 0.000000 30 H 2.329740 1.077592 2.145533 1.759144 0.000000 31 N 4.561247 2.481645 1.446758 2.763558 2.746054 32 H 3.245942 2.133865 1.079361 3.043956 2.468404 33 H 4.430958 2.144623 1.083569 2.498153 3.036727 34 H 5.311269 2.867875 2.087053 2.763474 3.249068 35 H 7.807057 8.071974 9.308223 7.975442 8.315542 36 H 4.286055 6.063638 7.305178 6.452614 5.739590 37 H 2.468798 5.056027 6.052539 5.736118 4.443371 38 C 4.509764 3.162602 2.452675 3.559806 2.931316 39 N 3.644972 3.200746 2.775901 3.859441 2.648468 40 N 5.820788 4.349425 3.651479 4.508299 4.126129 41 H 4.226421 4.146013 3.772123 4.757546 3.476588 42 H 6.522976 4.806097 3.884542 4.904003 4.778237 43 H 6.153591 5.079623 4.448997 5.311998 4.692558 31 32 33 34 35 31 N 0.000000 32 H 2.061815 0.000000 33 H 2.059114 1.749327 0.000000 34 H 0.996345 2.930510 2.362659 0.000000 35 H 10.512517 9.534097 9.263732 10.679242 0.000000 36 H 8.385122 7.173535 7.773738 8.888904 4.741791 37 H 6.961935 5.697342 6.764365 7.641576 6.993535 38 C 1.374661 2.651123 3.313767 2.008230 11.178015 39 N 2.300076 2.587549 3.802423 3.110202 10.875184 40 N 2.290007 3.962673 4.341377 2.405853 12.327911 41 H 3.154630 3.531662 4.783241 3.872943 11.637463 42 H 2.455417 4.239093 4.358058 2.371978 12.828617 43 H 3.177602 4.604384 5.217101 3.393500 12.975473 36 37 38 39 40 36 H 0.000000 37 H 2.481389 0.000000 38 C 8.527415 6.809261 0.000000 39 N 7.777798 5.844143 1.263336 0.000000 40 N 9.748744 8.029025 1.388304 2.370962 0.000000 41 H 8.285576 6.201129 1.884276 1.002099 2.479819 42 H 10.480449 8.822049 2.020913 3.139837 0.998152 43 H 10.112225 8.238894 2.018680 2.567773 0.996760 41 42 43 41 H 0.000000 42 H 3.324115 0.000000 43 H 2.266570 1.653421 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.828753 -0.669126 0.086489 2 6 0 -6.252282 -0.771548 1.538060 3 8 0 -6.424889 0.464127 -0.458423 4 7 0 -2.275665 -1.634184 -0.354345 5 6 0 -2.420002 0.721746 0.083573 6 6 0 -3.745182 0.628483 0.137694 7 7 0 -4.366075 -0.575733 -0.051409 8 6 0 -3.635065 -1.749418 -0.250574 9 1 0 -6.112485 -1.559057 -0.448770 10 1 0 -7.330282 -0.862108 1.598310 11 1 0 -5.797759 -1.643392 1.991562 12 1 0 -5.951118 0.114379 2.087375 13 1 0 -6.372354 0.427536 -1.404823 14 6 0 -1.699179 -0.494181 -0.194199 15 8 0 -4.212475 -2.799797 -0.326865 16 7 0 -0.361146 -0.399277 -0.289593 17 8 0 -1.780741 1.916677 0.276257 18 1 0 0.154130 -1.209997 -0.551392 19 6 0 0.293687 0.833714 -0.206608 20 6 0 -0.436606 1.979885 0.067106 21 6 0 0.183684 3.208494 0.156508 22 6 0 1.663620 0.927166 -0.396944 23 6 0 1.552648 3.290328 -0.039600 24 6 0 2.296208 2.158041 -0.321831 25 8 0 2.317310 -0.222406 -0.704691 26 1 0 3.355375 2.219269 -0.489980 27 6 0 3.417425 -0.618844 0.098728 28 6 0 4.455341 -1.239699 -0.824869 29 1 0 3.068703 -1.338844 0.833986 30 1 0 3.840553 0.226764 0.615559 31 7 0 5.630903 -1.717391 -0.129906 32 1 0 4.762413 -0.505475 -1.554007 33 1 0 4.016500 -2.075473 -1.356865 34 1 0 5.515987 -2.549140 0.406465 35 1 0 -4.374868 1.476794 0.311390 36 1 0 -0.409683 4.076414 0.373509 37 1 0 2.040685 4.245508 0.020814 38 6 0 6.561356 -0.834936 0.365292 39 7 0 6.447113 0.410026 0.183535 40 7 0 7.568647 -1.482581 1.067651 41 1 0 7.247159 0.913625 0.515975 42 1 0 7.864748 -2.348974 0.670165 43 1 0 8.340824 -0.903284 1.316024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5341537 0.0815277 0.0727605 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2136.2642195622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002416 -0.000066 0.000052 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64550815 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0014 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 -0.000036768 0.000038962 0.000065933 2 6 -0.000012514 0.000084498 0.000021053 3 8 -0.000044592 -0.000168234 -0.000189826 4 7 -0.000068275 0.000026173 0.000042260 5 6 -0.000132528 -0.000160376 -0.000051185 6 6 0.000198734 -0.000005843 -0.000101128 7 7 -0.000034695 0.000077804 0.000058987 8 6 0.000159133 -0.000223589 -0.000007896 9 1 -0.000066676 0.000090094 0.000098288 10 1 -0.000025393 0.000020837 -0.000035928 11 1 0.000017665 0.000009010 0.000074006 12 1 0.000036374 -0.000022721 -0.000027442 13 1 -0.000088484 0.000012818 0.000084984 14 6 0.000150778 0.000248300 -0.000088235 15 8 -0.000107532 0.000144681 -0.000108205 16 7 0.000007632 -0.000206690 0.000057387 17 8 0.000037748 0.000120256 0.000096050 18 1 -0.000030388 0.000036645 0.000027036 19 6 0.000091086 -0.000108317 0.000074782 20 6 0.000042077 -0.000005707 -0.000052820 21 6 -0.000081407 0.000012340 -0.000019581 22 6 -0.000154282 0.000103369 -0.000338582 23 6 0.000102358 -0.000058702 0.000083650 24 6 0.000122961 0.000091329 -0.000115892 25 8 0.000069925 -0.000174276 0.000335939 26 1 0.000014296 0.000105521 0.000028550 27 6 -0.000053154 -0.000016571 -0.000149650 28 6 -0.000046785 -0.000026526 0.000014466 29 1 0.000017069 0.000042923 -0.000046491 30 1 -0.000043974 -0.000056390 0.000109419 31 7 0.000002649 0.000085884 0.000004649 32 1 0.000044467 0.000003349 -0.000005272 33 1 -0.000020198 -0.000020256 0.000028290 34 1 0.000031315 -0.000018057 -0.000017413 35 1 -0.000004288 -0.000052223 0.000046697 36 1 -0.000006761 -0.000010638 -0.000007149 37 1 -0.000011640 0.000014297 -0.000010169 38 6 0.000193929 0.000077844 -0.000069893 39 7 -0.000262837 -0.000053860 0.000044963 40 7 0.000019466 0.000007720 0.000108196 41 1 0.000000079 0.000015135 0.000021440 42 1 0.000028084 -0.000050563 -0.000040118 43 1 -0.000054657 -0.000030250 -0.000044151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338582 RMS 0.000094336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357628 RMS 0.000070117 Search for a local minimum. Step number 26 out of a maximum of 233 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 22 23 24 25 26 DE= -2.54D-05 DEPred=-2.34D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 5.0454D+00 1.4078D-01 Trust test= 1.09D+00 RLast= 4.69D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 -1 0 0 1 0 Eigenvalues --- 0.00246 0.00265 0.00373 0.00569 0.00687 Eigenvalues --- 0.00850 0.00900 0.01023 0.01183 0.01234 Eigenvalues --- 0.01289 0.01348 0.01493 0.01617 0.01720 Eigenvalues --- 0.01842 0.01852 0.01899 0.02011 0.02090 Eigenvalues --- 0.02134 0.02155 0.02218 0.02332 0.02362 Eigenvalues --- 0.02448 0.02601 0.02713 0.03111 0.03307 Eigenvalues --- 0.04253 0.04802 0.05376 0.05450 0.05495 Eigenvalues --- 0.05574 0.05689 0.05789 0.06018 0.08404 Eigenvalues --- 0.08627 0.09567 0.11303 0.13024 0.13914 Eigenvalues --- 0.14139 0.14495 0.15347 0.15761 0.15881 Eigenvalues --- 0.15943 0.16005 0.16021 0.16053 0.16093 Eigenvalues --- 0.16120 0.16228 0.16766 0.18963 0.20709 Eigenvalues --- 0.21886 0.22178 0.22250 0.22641 0.23526 Eigenvalues --- 0.23577 0.23907 0.24438 0.24816 0.24897 Eigenvalues --- 0.24954 0.25383 0.25640 0.25899 0.26996 Eigenvalues --- 0.27019 0.28074 0.28874 0.29894 0.31727 Eigenvalues --- 0.33335 0.33547 0.33594 0.33610 0.33766 Eigenvalues --- 0.33863 0.34351 0.34509 0.34968 0.35632 Eigenvalues --- 0.36165 0.37026 0.37638 0.37652 0.38790 Eigenvalues --- 0.38931 0.38937 0.39120 0.39881 0.40022 Eigenvalues --- 0.40373 0.41979 0.42497 0.42535 0.43987 Eigenvalues --- 0.44303 0.45265 0.45790 0.46981 0.48549 Eigenvalues --- 0.49004 0.49109 0.49989 0.52214 0.56093 Eigenvalues --- 0.56766 0.56920 0.57550 0.58710 0.62134 Eigenvalues --- 0.69073 0.75956 0.85725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 RFO step: Lambda=-2.47385132D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42945 -0.63008 0.33492 -0.11208 -0.08912 RFO-DIIS coefs: 0.06691 Iteration 1 RMS(Cart)= 0.02252070 RMS(Int)= 0.00006412 Iteration 2 RMS(Cart)= 0.00023108 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86400 0.00005 0.00045 -0.00029 0.00016 2.86415 R2 2.62976 0.00020 0.00081 -0.00062 0.00019 2.62995 R3 2.78192 -0.00015 -0.00060 0.00049 -0.00012 2.78180 R4 2.03440 -0.00013 -0.00008 0.00000 -0.00008 2.03432 R5 2.04747 -0.00004 -0.00004 -0.00003 -0.00008 2.04739 R6 2.04612 0.00001 0.00022 -0.00015 0.00007 2.04619 R7 2.05043 -0.00005 0.00005 -0.00011 -0.00005 2.05038 R8 1.79252 -0.00006 0.00031 -0.00020 0.00011 1.79264 R9 2.58555 0.00002 -0.00034 0.00042 0.00007 2.58563 R10 2.43297 -0.00009 0.00022 -0.00032 -0.00010 2.43288 R11 2.51250 -0.00004 -0.00010 -0.00001 -0.00011 2.51239 R12 2.72227 0.00009 -0.00012 0.00037 0.00025 2.72252 R13 2.58668 0.00001 -0.00013 0.00017 0.00004 2.58671 R14 2.58513 -0.00020 0.00032 -0.00034 -0.00002 2.58511 R15 2.02325 0.00007 -0.00002 0.00006 0.00004 2.02329 R16 2.63993 0.00007 0.00030 -0.00017 0.00014 2.64006 R17 2.26965 -0.00009 0.00031 -0.00035 -0.00004 2.26961 R18 2.54127 -0.00017 0.00011 -0.00027 -0.00017 2.54110 R19 1.88150 -0.00001 -0.00013 0.00013 -0.00000 1.88150 R20 2.64289 -0.00007 -0.00002 -0.00005 -0.00007 2.64282 R21 2.57339 -0.00004 0.00009 -0.00015 -0.00006 2.57332 R22 2.61981 -0.00007 -0.00012 -0.00019 -0.00031 2.61950 R23 2.61962 0.00008 0.00005 0.00019 0.00025 2.61987 R24 2.60634 0.00004 0.00014 0.00004 0.00018 2.60651 R25 2.61795 -0.00003 -0.00009 -0.00009 -0.00018 2.61777 R26 2.02867 0.00001 -0.00002 0.00000 -0.00002 2.02865 R27 2.61907 -0.00017 -0.00021 -0.00000 -0.00022 2.61885 R28 2.56581 -0.00036 0.00021 -0.00065 -0.00045 2.56536 R29 2.61480 0.00005 0.00015 0.00011 0.00026 2.61506 R30 2.03020 0.00001 -0.00004 0.00001 -0.00003 2.03017 R31 2.02990 0.00007 0.00006 -0.00000 0.00006 2.02996 R32 2.68108 -0.00005 -0.00037 0.00006 -0.00030 2.68078 R33 2.87571 -0.00003 0.00023 -0.00028 -0.00005 2.87566 R34 2.05330 0.00001 0.00002 -0.00001 0.00001 2.05331 R35 2.03635 0.00009 -0.00015 0.00018 0.00003 2.03638 R36 2.73398 0.00003 0.00077 -0.00065 0.00012 2.73409 R37 2.03970 -0.00004 0.00005 -0.00009 -0.00004 2.03966 R38 2.04765 -0.00003 0.00002 -0.00000 0.00001 2.04766 R39 1.88282 0.00002 0.00030 -0.00019 0.00011 1.88293 R40 2.59773 0.00005 0.00185 -0.00131 0.00054 2.59827 R41 2.38736 0.00026 0.00021 0.00010 0.00032 2.38768 R42 2.62351 -0.00007 -0.00165 0.00078 -0.00087 2.62264 R43 1.89369 0.00002 0.00012 -0.00007 0.00005 1.89375 R44 1.88623 0.00002 -0.00037 0.00019 -0.00018 1.88605 R45 1.88360 0.00001 -0.00022 0.00009 -0.00012 1.88348 A1 1.88637 0.00004 0.00129 -0.00155 -0.00025 1.88611 A2 1.95160 0.00002 -0.00036 0.00072 0.00036 1.95196 A3 1.92483 0.00001 -0.00025 0.00017 -0.00008 1.92475 A4 1.91483 -0.00003 0.00004 0.00007 0.00012 1.91495 A5 1.94506 0.00001 0.00015 0.00013 0.00028 1.94534 A6 1.84183 -0.00005 -0.00094 0.00054 -0.00041 1.84143 A7 1.91447 -0.00006 0.00026 -0.00060 -0.00034 1.91413 A8 1.91586 0.00012 -0.00027 0.00064 0.00037 1.91623 A9 1.93066 -0.00000 0.00035 -0.00031 0.00004 1.93069 A10 1.90400 -0.00002 0.00011 -0.00008 0.00003 1.90403 A11 1.89257 0.00001 -0.00008 0.00012 0.00004 1.89261 A12 1.90592 -0.00004 -0.00037 0.00023 -0.00014 1.90578 A13 1.91297 0.00013 0.00038 -0.00018 0.00020 1.91317 A14 2.10600 0.00002 -0.00020 0.00027 0.00007 2.10608 A15 2.03462 -0.00004 0.00014 -0.00015 -0.00002 2.03460 A16 2.11880 0.00003 0.00001 0.00009 0.00010 2.11890 A17 2.12975 0.00001 -0.00015 0.00007 -0.00008 2.12967 A18 2.10423 0.00003 -0.00023 0.00026 0.00003 2.10427 A19 2.13793 0.00000 0.00020 -0.00022 -0.00002 2.13791 A20 2.04088 -0.00003 0.00002 -0.00003 -0.00001 2.04087 A21 2.08731 -0.00023 -0.00088 0.00029 -0.00059 2.08672 A22 2.07142 0.00016 0.00073 -0.00024 0.00049 2.07190 A23 2.11973 0.00006 -0.00009 0.00009 -0.00000 2.11973 A24 2.04874 -0.00008 0.00005 -0.00015 -0.00011 2.04863 A25 2.14897 -0.00017 -0.00024 -0.00009 -0.00034 2.14863 A26 2.08547 0.00025 0.00019 0.00025 0.00045 2.08591 A27 2.14995 0.00001 0.00010 -0.00015 -0.00005 2.14990 A28 2.09345 0.00005 -0.00032 0.00053 0.00021 2.09366 A29 2.03977 -0.00005 0.00021 -0.00037 -0.00016 2.03961 A30 2.06703 0.00002 -0.00014 0.00055 0.00040 2.06743 A31 2.12220 0.00005 -0.00010 0.00004 -0.00006 2.12213 A32 2.08421 -0.00007 0.00040 -0.00059 -0.00020 2.08401 A33 2.07130 -0.00002 -0.00002 -0.00010 -0.00012 2.07118 A34 2.08742 0.00004 -0.00004 0.00024 0.00020 2.08763 A35 2.11063 -0.00002 0.00014 -0.00038 -0.00024 2.11039 A36 2.08512 -0.00002 -0.00010 0.00014 0.00004 2.08516 A37 2.10819 -0.00003 0.00009 -0.00025 -0.00016 2.10803 A38 2.06611 0.00004 -0.00014 0.00029 0.00015 2.06625 A39 2.10873 -0.00001 0.00006 -0.00005 0.00001 2.10874 A40 2.08044 -0.00001 0.00006 -0.00020 -0.00014 2.08030 A41 2.07683 0.00001 -0.00013 0.00011 -0.00002 2.07682 A42 2.12591 0.00001 0.00007 0.00009 0.00015 2.12607 A43 2.09843 0.00007 0.00003 0.00008 0.00012 2.09854 A44 2.03736 0.00014 -0.00021 -0.00128 -0.00150 2.03587 A45 2.14655 -0.00021 0.00017 0.00126 0.00143 2.14798 A46 2.10778 0.00003 -0.00020 0.00047 0.00027 2.10805 A47 2.08685 0.00000 0.00018 -0.00007 0.00011 2.08696 A48 2.08852 -0.00004 0.00002 -0.00040 -0.00038 2.08815 A49 2.08579 -0.00005 0.00015 -0.00044 -0.00029 2.08550 A50 2.08540 -0.00000 -0.00012 0.00080 0.00067 2.08607 A51 2.11198 0.00006 -0.00002 -0.00035 -0.00038 2.11160 A52 2.07321 -0.00025 -0.00079 0.00129 0.00050 2.07370 A53 1.87462 0.00000 0.00042 0.00005 0.00047 1.87509 A54 1.89599 0.00005 0.00008 -0.00030 -0.00022 1.89577 A55 1.93563 -0.00008 -0.00009 0.00005 -0.00004 1.93560 A56 1.93826 -0.00004 -0.00004 0.00006 0.00002 1.93828 A57 1.92136 0.00007 -0.00040 0.00036 -0.00005 1.92132 A58 1.89807 -0.00000 0.00005 -0.00022 -0.00018 1.89789 A59 1.97944 0.00002 0.00111 -0.00114 -0.00003 1.97941 A60 1.90340 0.00004 0.00021 -0.00003 0.00018 1.90359 A61 1.91393 -0.00006 -0.00063 0.00055 -0.00008 1.91385 A62 1.89435 -0.00002 0.00046 -0.00076 -0.00030 1.89405 A63 1.88625 0.00003 -0.00105 0.00133 0.00028 1.88653 A64 1.88414 -0.00000 -0.00015 0.00009 -0.00006 1.88408 A65 2.02697 -0.00006 -0.00126 0.00020 -0.00101 2.02596 A66 2.10722 0.00005 0.00013 -0.00085 -0.00068 2.10654 A67 2.00428 0.00003 -0.00098 0.00058 -0.00035 2.00393 A68 2.11715 0.00014 0.00106 -0.00113 -0.00007 2.11708 A69 1.95398 -0.00007 -0.00034 0.00053 0.00019 1.95418 A70 2.21194 -0.00008 -0.00064 0.00052 -0.00012 2.21182 A71 1.95553 -0.00001 0.00035 -0.00032 0.00003 1.95556 A72 2.00280 -0.00008 0.00312 -0.00230 0.00087 2.00367 A73 2.00096 -0.00007 0.00263 -0.00191 0.00076 2.00172 A74 1.95399 0.00006 0.00285 -0.00217 0.00075 1.95474 D1 1.05565 0.00001 -0.00125 0.00118 -0.00007 1.05558 D2 -3.13570 0.00002 -0.00112 0.00110 -0.00001 -3.13572 D3 -1.03129 0.00004 -0.00152 0.00160 0.00008 -1.03122 D4 -3.11820 0.00001 -0.00055 0.00069 0.00013 -3.11807 D5 -1.02636 0.00002 -0.00042 0.00061 0.00019 -1.02617 D6 1.07805 0.00004 -0.00083 0.00111 0.00028 1.07833 D7 -1.07455 -0.00003 -0.00211 0.00191 -0.00020 -1.07475 D8 1.01729 -0.00002 -0.00198 0.00183 -0.00015 1.01714 D9 3.12170 -0.00000 -0.00239 0.00233 -0.00005 3.12164 D10 -2.87693 -0.00005 -0.00512 -0.00145 -0.00657 -2.88349 D11 1.27417 -0.00008 -0.00552 -0.00140 -0.00692 1.26725 D12 -0.75922 -0.00001 -0.00449 -0.00218 -0.00666 -0.76588 D13 -1.40953 0.00001 -0.00132 0.00667 0.00535 -1.40418 D14 1.62929 0.00004 -0.00403 0.00824 0.00421 1.63350 D15 0.68319 0.00006 0.00011 0.00524 0.00534 0.68853 D16 -2.56117 0.00009 -0.00260 0.00680 0.00420 -2.55697 D17 2.78061 0.00002 -0.00023 0.00573 0.00550 2.78611 D18 -0.46375 0.00005 -0.00294 0.00730 0.00436 -0.45939 D19 0.06937 -0.00001 0.00332 -0.00294 0.00038 0.06975 D20 -3.07634 -0.00004 0.00186 -0.00157 0.00029 -3.07605 D21 -0.01314 -0.00001 -0.00160 0.00196 0.00036 -0.01279 D22 3.13301 0.00003 0.00090 0.00046 0.00136 3.13437 D23 0.01087 -0.00001 0.00073 -0.00106 -0.00033 0.01054 D24 -3.11226 -0.00001 0.00152 -0.00177 -0.00025 -3.11251 D25 -3.13631 0.00001 -0.00025 0.00111 0.00086 -3.13545 D26 0.02374 0.00001 0.00054 0.00040 0.00094 0.02468 D27 -0.02898 0.00002 -0.00052 0.00012 -0.00040 -0.02938 D28 3.10818 -0.00002 -0.00294 0.00157 -0.00138 3.10681 D29 3.11824 -0.00001 0.00047 -0.00207 -0.00160 3.11664 D30 -0.02779 -0.00004 -0.00195 -0.00061 -0.00257 -0.03035 D31 -3.01954 0.00003 0.00234 0.00031 0.00265 -3.01689 D32 0.11617 0.00006 0.00130 0.00260 0.00390 0.12006 D33 3.08295 0.00003 -0.00166 0.00160 -0.00006 3.08290 D34 0.04706 -0.00000 0.00109 0.00000 0.00109 0.04815 D35 -0.07610 0.00003 -0.00240 0.00227 -0.00013 -0.07624 D36 -3.11200 -0.00001 0.00034 0.00067 0.00101 -3.11098 D37 -3.12420 0.00000 -0.00032 0.00040 0.00009 -3.12411 D38 0.02135 0.00003 0.00109 -0.00092 0.00018 0.02153 D39 -0.08737 0.00002 -0.00313 0.00201 -0.00111 -0.08848 D40 3.05818 0.00004 -0.00171 0.00069 -0.00102 3.05716 D41 0.07837 -0.00002 -0.00171 -0.00060 -0.00231 0.07607 D42 3.06946 -0.00003 -0.00054 -0.00071 -0.00124 3.06822 D43 -3.05894 0.00002 0.00063 -0.00200 -0.00137 -3.06031 D44 -0.06785 0.00001 0.00180 -0.00211 -0.00030 -0.06815 D45 0.07466 0.00002 -0.00109 0.00286 0.00178 0.07644 D46 -3.06462 0.00003 -0.00001 0.00189 0.00188 -3.06275 D47 3.06430 0.00002 0.00004 0.00286 0.00290 3.06720 D48 -0.07498 0.00003 0.00111 0.00188 0.00300 -0.07198 D49 -0.10955 -0.00003 -0.00050 -0.00185 -0.00234 -0.11190 D50 3.05081 -0.00003 -0.00087 -0.00108 -0.00195 3.04886 D51 0.01759 -0.00000 0.00035 -0.00078 -0.00042 0.01717 D52 3.13995 -0.00000 0.00073 -0.00156 -0.00083 3.13913 D53 -3.12628 -0.00001 -0.00071 0.00018 -0.00052 -3.12680 D54 -0.00391 -0.00001 -0.00033 -0.00060 -0.00093 -0.00484 D55 3.13270 0.00003 -0.00060 0.00183 0.00122 3.13392 D56 0.03399 -0.00003 -0.00031 0.00021 -0.00010 0.03390 D57 -0.00659 0.00003 0.00047 0.00085 0.00132 -0.00526 D58 -3.10530 -0.00002 0.00076 -0.00076 0.00001 -3.10529 D59 3.13014 -0.00002 0.00036 -0.00094 -0.00058 3.12955 D60 -0.01474 -0.00001 0.00025 -0.00049 -0.00024 -0.01498 D61 0.00732 -0.00002 -0.00001 -0.00017 -0.00018 0.00713 D62 -3.13756 -0.00000 -0.00013 0.00029 0.00016 -3.13740 D63 -0.00027 0.00003 0.00021 0.00070 0.00092 0.00064 D64 3.13300 0.00002 0.00020 0.00041 0.00062 3.13362 D65 -3.13849 0.00001 0.00033 0.00023 0.00056 -3.13792 D66 -0.00521 0.00001 0.00032 -0.00006 0.00026 -0.00495 D67 0.01348 -0.00002 -0.00027 -0.00034 -0.00061 0.01288 D68 -3.12118 -0.00007 -0.00051 -0.00070 -0.00121 -3.12239 D69 3.10941 0.00004 -0.00061 0.00132 0.00072 3.11013 D70 -0.02525 -0.00000 -0.00085 0.00096 0.00011 -0.02513 D71 -2.18809 -0.00015 -0.02200 0.00215 -0.01984 -2.20794 D72 0.99767 -0.00022 -0.02168 0.00052 -0.02116 0.97651 D73 -0.01007 -0.00001 -0.00007 -0.00045 -0.00052 -0.01059 D74 3.12448 0.00004 0.00017 -0.00008 0.00010 3.12458 D75 3.13985 -0.00000 -0.00006 -0.00016 -0.00022 3.13962 D76 -0.00878 0.00004 0.00018 0.00021 0.00039 -0.00839 D77 -2.49465 0.00005 0.00555 0.00510 0.01065 -2.48399 D78 1.69065 0.00007 0.00532 0.00517 0.01049 1.70113 D79 -0.39444 0.00009 0.00527 0.00560 0.01087 -0.38357 D80 -3.12126 -0.00004 -0.00123 -0.00259 -0.00382 -3.12508 D81 1.04880 -0.00005 -0.00271 -0.00084 -0.00355 1.04525 D82 -1.01096 -0.00003 -0.00228 -0.00125 -0.00354 -1.01450 D83 -1.05041 0.00000 -0.00091 -0.00288 -0.00379 -1.05420 D84 3.11965 -0.00001 -0.00239 -0.00114 -0.00352 3.11613 D85 1.05989 0.00001 -0.00196 -0.00155 -0.00351 1.05638 D86 1.05270 0.00001 -0.00115 -0.00289 -0.00404 1.04866 D87 -1.06042 0.00000 -0.00263 -0.00114 -0.00377 -1.06419 D88 -3.12018 0.00002 -0.00220 -0.00156 -0.00376 -3.12394 D89 1.27537 -0.00004 -0.00682 0.00245 -0.00437 1.27100 D90 -1.28554 -0.00007 -0.00294 0.00238 -0.00055 -1.28608 D91 -2.88961 0.00000 -0.00549 0.00113 -0.00437 -2.89398 D92 0.83267 -0.00003 -0.00161 0.00106 -0.00055 0.83213 D93 -0.85046 0.00000 -0.00599 0.00155 -0.00445 -0.85491 D94 2.87182 -0.00003 -0.00211 0.00148 -0.00062 2.87120 D95 -0.04985 -0.00004 -0.00384 0.00210 -0.00174 -0.05160 D96 3.07658 -0.00001 0.00162 -0.00282 -0.00120 3.07538 D97 -2.61780 -0.00005 0.00010 0.00214 0.00224 -2.61556 D98 0.50863 -0.00001 0.00556 -0.00278 0.00279 0.51142 D99 -3.03527 0.00000 0.00476 -0.00409 0.00067 -3.03460 D100 0.12387 -0.00003 -0.00157 0.00161 0.00004 0.12390 D101 0.67720 -0.00002 -0.00866 0.00343 -0.00521 0.67199 D102 2.97483 -0.00008 0.00177 -0.00414 -0.00240 2.97244 D103 -2.48056 0.00002 -0.00282 -0.00183 -0.00463 -2.48518 D104 -0.18292 -0.00005 0.00761 -0.00941 -0.00182 -0.18474 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.103772 0.001800 NO RMS Displacement 0.022495 0.001200 NO Predicted change in Energy=-1.019416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.591341 -6.580865 2.106320 2 6 0 7.284459 -6.400909 3.442128 3 8 0 5.743828 -7.680382 2.204498 4 7 0 5.683617 -3.316466 0.599204 5 6 0 3.885269 -4.087910 1.989895 6 6 0 4.574981 -5.190250 2.266878 7 7 0 5.816037 -5.388501 1.726643 8 6 0 6.421781 -4.423481 0.918192 9 1 0 7.318412 -6.712696 1.323455 10 1 0 7.862273 -7.287185 3.675526 11 1 0 7.948316 -5.546598 3.398582 12 1 0 6.557063 -6.247495 4.232452 13 1 0 5.474976 -7.953739 1.336812 14 6 0 4.508035 -3.145681 1.095485 15 8 0 7.546521 -4.595162 0.533545 16 7 0 3.798379 -2.048286 0.778762 17 8 0 2.645238 -3.868693 2.526514 18 1 0 4.175887 -1.416354 0.108342 19 6 0 2.486112 -1.869550 1.228061 20 6 0 1.926086 -2.796588 2.093203 21 6 0 0.635126 -2.643332 2.554099 22 6 0 1.735166 -0.778694 0.817999 23 6 0 -0.106573 -1.550861 2.135355 24 6 0 0.432948 -0.620220 1.264832 25 8 0 2.324394 0.069500 -0.063064 26 1 0 -0.144483 0.219768 0.925835 27 6 0 2.376262 1.452305 0.249354 28 6 0 2.158957 2.220851 -1.045943 29 1 0 3.350059 1.675112 0.676791 30 1 0 1.615451 1.713218 0.966522 31 7 0 2.208895 3.656974 -0.877584 32 1 0 1.195718 1.956913 -1.455190 33 1 0 2.916753 1.940153 -1.767809 34 1 0 3.111091 4.047999 -0.716448 35 1 0 4.191720 -5.964972 2.898755 36 1 0 0.232066 -3.376942 3.226259 37 1 0 -1.115219 -1.429410 2.484710 38 6 0 1.172365 4.329402 -0.274326 39 7 0 0.127200 3.725530 0.099052 40 7 0 1.444809 5.682725 -0.131496 41 1 0 -0.575398 4.358999 0.429706 42 1 0 1.929895 6.095509 -0.899880 43 1 0 0.668184 6.235263 0.159978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515646 0.000000 3 O 1.391709 2.354214 0.000000 4 N 3.708324 4.489845 4.650200 0.000000 5 C 3.681196 4.360440 4.050450 2.400667 0.000000 6 C 2.454648 3.191893 2.751519 2.742495 1.329501 7 N 1.472067 2.474697 2.342281 2.362623 2.342798 8 C 2.468745 3.320345 3.566736 1.368256 2.773995 9 H 1.076517 2.141760 2.047430 3.838161 4.372655 10 H 2.139291 1.083434 2.608896 5.475118 5.375246 11 H 2.140334 1.082797 3.292209 4.235430 4.540982 12 H 2.152382 1.085013 2.612875 4.749140 4.102602 13 H 1.929558 3.180859 0.948622 4.700202 4.230640 14 C 4.142757 4.879731 4.829141 1.287422 1.440695 15 O 2.707214 3.433549 3.944664 2.260484 3.972786 16 N 5.487014 6.179936 6.126826 2.279176 2.373702 17 O 4.806679 5.364032 4.922796 3.640223 1.368829 18 H 6.041399 6.754491 6.788988 2.474797 3.280535 19 C 6.310367 6.961282 6.732898 3.565538 2.731146 20 C 6.007123 6.597188 6.199918 4.076928 2.348741 21 C 7.154102 7.689058 7.182822 5.455454 3.601189 22 C 7.675115 8.324062 8.100929 4.698767 4.116697 23 C 8.376385 8.936329 8.473665 6.245271 4.732080 24 C 8.611806 9.224977 8.884499 5.939893 4.946627 25 O 8.193926 8.874391 8.768982 4.815365 4.892344 26 H 9.644349 10.264223 9.935771 6.824835 5.993932 27 C 9.259970 9.795774 9.928196 5.813963 6.000048 28 C 10.346642 10.988554 11.020485 6.766950 7.210890 29 H 8.983908 9.399399 9.776977 5.510658 5.934906 30 H 9.739119 10.203203 10.335173 6.479399 6.312880 31 N 11.529218 12.065748 12.269092 7.929909 8.427093 32 H 10.709377 11.441578 11.267479 7.222901 7.459369 33 H 10.055805 10.760745 10.785466 6.394554 7.169094 34 H 11.534856 11.995434 12.370051 7.911016 8.609104 35 H 2.601050 3.170226 2.415299 3.811598 2.107913 36 H 7.208312 7.676407 7.067044 6.051816 3.921730 37 H 9.277485 9.807499 9.284379 7.303443 5.684834 38 C 12.412361 12.896097 13.087313 8.920411 9.128948 39 N 12.330288 12.843180 12.886979 8.984075 8.874019 40 N 13.486669 13.888359 14.230638 9.974309 10.291815 41 H 13.185363 13.661174 13.712374 9.905390 9.678947 42 H 13.836791 14.271821 14.627318 10.243190 10.764587 43 H 14.252199 14.636272 14.952839 10.797361 10.966592 6 7 8 9 10 6 C 0.000000 7 N 1.367984 0.000000 8 C 2.411962 1.397062 0.000000 9 H 3.276325 2.042837 2.491724 0.000000 10 H 4.145807 3.404442 4.228322 2.481543 0.000000 11 H 3.575909 2.714219 3.121543 2.462258 1.764581 12 H 2.984945 2.750648 3.785452 3.042749 1.759175 13 H 3.051538 2.617009 3.678913 2.222301 3.407795 14 C 2.357309 2.671979 2.307949 4.546844 5.921113 15 O 3.491222 2.246652 1.201028 2.271551 4.149546 16 N 3.562238 4.015776 3.541642 5.868905 7.235506 17 O 2.353259 3.606047 4.142072 5.601273 6.342221 18 H 4.365872 4.592052 3.839624 6.277197 7.796211 19 C 4.058271 4.870319 4.701922 6.842243 8.015234 20 C 3.574412 4.688720 4.923282 6.708621 7.609699 21 C 4.700185 5.921358 6.271403 7.920892 8.663407 22 C 5.442942 6.223300 5.937918 8.163363 9.384421 23 C 5.931222 7.069076 7.235526 9.079324 9.938815 24 C 6.248657 7.206069 7.102892 9.194092 10.269117 25 O 6.177276 6.721934 6.159410 8.535856 9.938108 26 H 7.303425 8.223246 8.042116 10.193722 11.314737 27 C 7.282054 7.798145 7.165085 9.604467 10.872611 28 C 8.469733 8.886153 8.134903 10.585003 12.050844 29 H 7.152761 7.554989 6.832758 9.301684 10.472595 30 H 7.622835 8.285959 7.795012 10.180727 11.285776 31 N 9.682942 10.080381 9.288001 11.767829 13.132635 32 H 8.738143 9.242647 8.582197 10.971344 12.498823 33 H 8.358892 8.621265 7.745687 10.188342 11.799654 34 H 9.817762 10.115976 9.241141 11.732660 13.051803 35 H 1.070678 2.084364 3.357379 3.580065 3.978013 36 H 4.803062 6.121760 6.688421 8.060038 8.585563 37 H 6.824202 8.018190 8.259830 10.019369 10.785496 38 C 10.423976 10.954689 10.275769 12.737925 13.975024 39 N 10.196732 10.866346 10.329526 12.734569 13.924884 40 N 11.565974 12.047089 11.314040 13.793569 14.963149 41 H 11.004079 11.728011 11.239710 13.626939 14.743244 42 H 12.016372 12.404967 11.581519 14.072294 15.337013 43 H 12.257423 12.808853 12.136210 14.602358 15.715298 11 12 13 14 15 11 H 0.000000 12 H 1.766970 0.000000 13 H 4.020278 3.530851 0.000000 14 C 4.785832 4.864188 4.910258 0.000000 15 O 3.045506 4.170269 4.026981 3.413088 0.000000 16 N 6.026908 6.096857 6.164152 1.344694 4.538202 17 O 5.630142 4.885825 5.109834 2.457763 5.340623 18 H 6.489670 6.783672 6.777475 2.018749 4.652611 19 C 6.933074 6.690696 6.779564 2.394631 5.789564 20 C 6.747875 6.158822 6.305787 2.789940 6.103826 21 C 7.913586 7.132755 7.287411 4.168852 7.460540 22 C 8.245941 8.050898 8.107811 3.656286 6.958318 23 C 9.079806 8.417851 8.531600 4.991932 8.390674 24 C 9.235954 8.830503 8.899872 4.797183 8.181557 25 O 8.669028 8.733348 8.732593 4.055603 7.027491 26 H 10.240060 9.882809 9.927408 5.744645 9.082344 27 C 9.484201 9.624505 9.962844 5.138276 7.961420 28 C 10.658506 10.904938 10.963384 6.237271 8.830553 29 H 8.983607 9.257175 9.882594 4.975566 7.546333 30 H 9.936046 9.922640 10.415522 5.656198 8.669528 31 N 11.659000 11.963174 12.262931 7.446822 9.928710 32 H 11.200864 11.331620 11.150262 6.596504 9.339029 33 H 10.395175 10.783903 10.680462 6.049491 8.333146 34 H 11.506020 11.931619 12.403449 7.548748 9.794884 35 H 3.812726 2.730094 2.835773 3.361582 4.327273 36 H 8.017332 7.018410 7.211462 4.783052 7.888981 37 H 9.996702 9.226724 9.344260 6.041234 9.426281 38 C 12.527535 12.695541 13.114258 8.299394 10.996834 39 N 12.570962 12.565403 12.904885 8.209636 11.156568 40 N 13.448224 13.693404 14.295150 9.424945 11.971137 41 H 13.401073 13.335314 13.748941 9.088717 12.089390 42 H 13.792636 14.145715 14.661233 9.799382 12.161071 43 H 14.223259 14.390385 15.027240 10.179476 12.835465 16 17 18 19 20 16 N 0.000000 17 O 2.774573 0.000000 18 H 0.995647 3.768873 0.000000 19 C 1.398521 2.389116 2.077136 0.000000 20 C 2.406905 1.361744 3.302472 1.386182 0.000000 21 C 3.675877 2.354320 4.474839 2.404842 1.379308 22 C 2.422860 3.646279 2.620561 1.386375 2.394680 23 C 4.163703 3.619090 4.739866 2.765278 2.384390 24 C 3.688057 4.127790 3.997611 2.403677 2.766269 25 O 2.714097 4.724216 2.380162 2.335181 3.608684 26 H 4.551028 5.201945 4.691565 3.372924 3.840366 27 C 3.815342 5.794034 3.389357 3.464774 4.653551 28 C 4.923696 7.076826 4.316207 4.691429 5.923105 29 H 3.751677 5.886597 3.249967 3.689841 4.902043 30 H 4.353084 5.886575 4.133585 3.696306 4.658783 31 N 6.149791 8.271272 5.529897 5.920562 7.110135 32 H 5.273140 7.203664 4.764974 4.848378 5.976647 33 H 4.813516 7.228944 4.046171 4.865647 6.190764 34 H 6.314484 8.567837 5.627897 6.260120 7.493114 35 H 4.470963 2.631454 5.336345 4.740548 3.977520 36 H 4.524838 2.560246 5.396205 3.368345 2.119039 37 H 5.238006 4.482509 5.800266 3.839593 3.357378 38 C 6.977095 8.787652 6.494713 6.512304 7.546723 39 N 6.875791 8.360939 6.544533 6.176086 7.053414 40 N 8.132429 9.986773 7.610074 7.744002 8.779503 41 H 7.765634 9.080970 7.485498 6.986060 7.760611 42 H 8.522351 10.561118 7.905004 8.263152 9.382322 43 H 8.876835 10.564050 8.417475 8.374583 9.321696 21 22 23 24 25 21 C 0.000000 22 C 2.775069 0.000000 23 C 1.385264 2.392420 0.000000 24 C 2.407503 1.385838 1.383831 0.000000 25 O 4.130693 1.357532 3.656257 2.411760 0.000000 26 H 3.384727 2.131111 2.144645 1.074208 2.663804 27 C 5.011751 2.389920 4.329027 3.017122 1.418607 28 C 6.240404 3.556845 5.429466 4.048515 2.371019 29 H 5.435449 2.940915 4.947991 3.758175 2.043860 30 H 4.739300 2.499203 3.871143 2.632914 2.065056 31 N 7.344866 4.772271 6.446762 5.102776 3.680591 32 H 6.127881 3.597491 5.185794 3.823866 2.602740 33 H 6.700228 3.933787 6.046683 4.682062 2.599306 34 H 7.848617 5.248301 7.059276 5.734997 4.107829 35 H 4.878672 6.104234 6.208258 6.735313 6.976684 36 H 1.073517 3.848366 2.153908 3.389258 5.203407 37 H 2.131227 3.365420 1.074321 2.130660 4.535286 38 C 7.543715 5.253814 6.482264 5.235886 4.417982 39 N 6.844534 4.836370 5.660520 4.509774 4.268547 40 N 8.785854 6.537261 7.737582 6.534578 5.682134 41 H 7.416944 5.646713 6.168913 5.148477 5.201097 42 H 9.485449 7.088279 8.475072 7.213033 6.096612 43 H 9.195779 7.125099 8.070074 6.947926 6.388224 26 27 28 29 30 26 H 0.000000 27 C 2.886335 0.000000 28 C 3.632916 1.521735 0.000000 29 H 3.793662 1.086566 2.164340 0.000000 30 H 2.308552 1.077608 2.145485 1.759051 0.000000 31 N 4.539283 2.481645 1.446820 2.765161 2.744283 32 H 3.237760 2.133960 1.079341 3.044001 2.469869 33 H 4.425676 2.144545 1.083576 2.496812 3.036684 34 H 5.286890 2.865375 2.086528 2.762031 3.243536 35 H 7.806796 8.082773 9.311308 8.001024 8.326180 36 H 4.286031 6.064748 7.300679 6.461030 5.738457 37 H 2.468240 5.048914 6.042363 5.731085 4.431429 38 C 4.479237 3.162482 2.452497 3.562616 2.929240 39 N 3.612166 3.201315 2.775447 3.863265 2.648923 40 N 5.786855 4.348460 3.651136 4.510462 4.122105 41 H 4.191070 4.146527 3.771726 4.761671 3.476801 42 H 6.493121 4.804095 3.884171 4.903333 4.773553 43 H 6.118263 5.079586 4.448837 5.315499 4.690066 31 32 33 34 35 31 N 0.000000 32 H 2.061641 0.000000 33 H 2.059377 1.749278 0.000000 34 H 0.996405 2.930365 2.363502 0.000000 35 H 10.524931 9.523084 9.267867 10.700329 0.000000 36 H 8.380057 7.162025 7.773015 8.886139 4.741731 37 H 6.944499 5.685985 6.759783 7.623065 6.993307 38 C 1.374945 2.650224 3.313893 2.008311 11.187452 39 N 2.300429 2.585615 3.801887 3.110085 10.874947 40 N 2.290009 3.961803 4.341772 2.406448 12.344909 41 H 3.155017 3.529830 4.782782 3.873059 11.636408 42 H 2.454546 4.239736 4.358231 2.370900 12.845259 43 H 3.177719 4.603405 5.217316 3.394118 12.990840 36 37 38 39 40 36 H 0.000000 37 H 2.481522 0.000000 38 C 8.516220 6.783011 0.000000 39 N 7.761155 5.814497 1.263505 0.000000 40 N 9.737701 7.998796 1.387843 2.370624 0.000000 41 H 8.265440 6.166047 1.884466 1.002127 2.479603 42 H 10.470672 8.795032 2.020966 3.140761 0.998055 43 H 10.098849 8.205615 2.018694 2.568099 0.996695 41 42 43 41 H 0.000000 42 H 3.325621 0.000000 43 H 2.267071 1.653707 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.835921 -0.657120 0.075101 2 6 0 -6.269503 -0.738777 1.525107 3 8 0 -6.424549 0.471025 -0.488512 4 7 0 -2.283700 -1.639479 -0.335219 5 6 0 -2.422259 0.720582 0.082050 6 6 0 -3.748017 0.632485 0.128709 7 7 0 -4.372126 -0.570933 -0.054737 8 6 0 -3.644154 -1.749039 -0.238866 9 1 0 -6.119170 -1.553137 -0.450078 10 1 0 -7.348183 -0.824682 1.578946 11 1 0 -5.821312 -1.606049 1.993525 12 1 0 -5.968931 0.153307 2.064639 13 1 0 -6.360893 0.424829 -1.433868 14 6 0 -1.704081 -0.500267 -0.181295 15 8 0 -4.224443 -2.798204 -0.309491 16 7 0 -0.365376 -0.410448 -0.270744 17 8 0 -1.779696 1.914479 0.270239 18 1 0 0.149047 -1.225177 -0.521543 19 6 0 0.292859 0.821202 -0.195739 20 6 0 -0.434609 1.971809 0.065785 21 6 0 0.189478 3.199099 0.148040 22 6 0 1.663851 0.908667 -0.382202 23 6 0 1.559458 3.274585 -0.042778 24 6 0 2.300466 2.137727 -0.313791 25 8 0 2.312987 -0.246358 -0.677891 26 1 0 3.360577 2.194608 -0.477660 27 6 0 3.423912 -0.629102 0.116966 28 6 0 4.455410 -1.253284 -0.811521 29 1 0 3.087002 -1.343747 0.862888 30 1 0 3.847902 0.223691 0.621164 31 7 0 5.643081 -1.713199 -0.125079 32 1 0 4.748126 -0.525857 -1.553238 33 1 0 4.016604 -2.098785 -1.327963 34 1 0 5.539315 -2.537008 0.425734 35 1 0 -4.375682 1.484426 0.291762 36 1 0 -0.401849 4.070651 0.355813 37 1 0 2.050760 4.228377 0.012615 38 6 0 6.572436 -0.816606 0.347037 39 7 0 6.446582 0.424880 0.148747 40 7 0 7.592566 -1.446166 1.046393 41 1 0 7.246665 0.939205 0.464334 42 1 0 7.888329 -2.317996 0.660973 43 1 0 8.364159 -0.858547 1.276065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5395316 0.0813202 0.0726285 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2136.1907500381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.002533 -0.000031 0.000126 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64551957 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0014 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 -0.000026896 0.000084040 -0.000000845 2 6 -0.000054896 0.000069133 -0.000026684 3 8 -0.000070078 -0.000086917 -0.000182803 4 7 -0.000045124 0.000017307 0.000045858 5 6 -0.000126531 -0.000097695 -0.000005369 6 6 0.000104002 0.000007322 -0.000115249 7 7 0.000088144 0.000030187 0.000124840 8 6 0.000175132 -0.000132174 -0.000015582 9 1 -0.000061340 0.000033416 0.000075958 10 1 -0.000005384 0.000011463 -0.000002531 11 1 0.000004603 -0.000009736 0.000038635 12 1 0.000035481 -0.000027004 -0.000003463 13 1 -0.000002364 0.000025106 0.000109055 14 6 0.000045843 0.000146784 -0.000151165 15 8 -0.000134535 0.000060542 -0.000065574 16 7 0.000049527 -0.000165998 0.000080832 17 8 0.000055976 0.000091197 0.000101680 18 1 -0.000009154 0.000003988 0.000018035 19 6 -0.000020829 -0.000096265 0.000062468 20 6 0.000031841 0.000010309 -0.000075683 21 6 -0.000078847 0.000007593 0.000006988 22 6 -0.000035660 0.000055909 -0.000275323 23 6 0.000109475 -0.000071487 0.000017124 24 6 0.000016748 0.000062003 -0.000043525 25 8 0.000100600 -0.000055305 0.000401022 26 1 -0.000007089 0.000023140 -0.000001769 27 6 -0.000126337 0.000077111 -0.000158928 28 6 -0.000099310 -0.000030583 -0.000031206 29 1 0.000012683 -0.000011118 -0.000075774 30 1 0.000081298 -0.000008193 0.000054016 31 7 0.000011547 0.000071945 0.000149897 32 1 0.000043602 -0.000016391 0.000011981 33 1 -0.000021311 0.000019431 0.000012231 34 1 0.000002227 0.000040122 -0.000042612 35 1 -0.000008702 -0.000053023 0.000034888 36 1 -0.000014986 -0.000002870 0.000003545 37 1 -0.000026158 -0.000004901 -0.000002986 38 6 0.000036624 -0.000187101 -0.000159770 39 7 -0.000107881 0.000006469 -0.000006556 40 7 0.000110748 0.000135643 0.000203339 41 1 0.000031729 0.000010534 0.000029741 42 1 0.000012282 -0.000030582 -0.000104802 43 1 -0.000076700 -0.000013349 -0.000033936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401022 RMS 0.000085056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220044 RMS 0.000049891 Search for a local minimum. Step number 27 out of a maximum of 233 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 22 23 24 25 26 27 DE= -1.14D-05 DEPred=-1.02D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 5.0454D+00 1.2822D-01 Trust test= 1.12D+00 RLast= 4.27D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 -1 0 0 1 0 Eigenvalues --- 0.00163 0.00268 0.00271 0.00565 0.00679 Eigenvalues --- 0.00810 0.00892 0.01011 0.01170 0.01232 Eigenvalues --- 0.01297 0.01372 0.01480 0.01624 0.01791 Eigenvalues --- 0.01852 0.01875 0.01947 0.02070 0.02097 Eigenvalues --- 0.02136 0.02184 0.02281 0.02339 0.02406 Eigenvalues --- 0.02452 0.02606 0.02725 0.03134 0.03608 Eigenvalues --- 0.04278 0.04737 0.05395 0.05439 0.05508 Eigenvalues --- 0.05579 0.05703 0.05804 0.06036 0.08417 Eigenvalues --- 0.08619 0.09571 0.11315 0.13162 0.14045 Eigenvalues --- 0.14319 0.14627 0.15415 0.15768 0.15912 Eigenvalues --- 0.15945 0.16004 0.16023 0.16052 0.16080 Eigenvalues --- 0.16227 0.16237 0.16811 0.18961 0.20729 Eigenvalues --- 0.21880 0.22177 0.22240 0.22587 0.23546 Eigenvalues --- 0.23582 0.23936 0.24444 0.24810 0.24952 Eigenvalues --- 0.24968 0.25380 0.25778 0.26021 0.26605 Eigenvalues --- 0.27381 0.28138 0.29089 0.29496 0.31720 Eigenvalues --- 0.33344 0.33551 0.33598 0.33610 0.33767 Eigenvalues --- 0.33913 0.34408 0.34606 0.34961 0.35630 Eigenvalues --- 0.36395 0.37139 0.37391 0.37642 0.38805 Eigenvalues --- 0.38932 0.38944 0.39157 0.39858 0.40052 Eigenvalues --- 0.40966 0.41977 0.42429 0.42555 0.43903 Eigenvalues --- 0.44236 0.45270 0.46599 0.46991 0.48814 Eigenvalues --- 0.49017 0.49719 0.50682 0.52214 0.56242 Eigenvalues --- 0.56759 0.57002 0.57551 0.58673 0.62608 Eigenvalues --- 0.69121 0.76202 0.86030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 RFO step: Lambda=-2.95701734D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.85692 -1.49384 -0.33769 0.00784 -0.02933 RFO-DIIS coefs: -0.05913 0.05522 Iteration 1 RMS(Cart)= 0.03903413 RMS(Int)= 0.00017598 Iteration 2 RMS(Cart)= 0.00071545 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86415 0.00000 0.00060 -0.00038 0.00022 2.86437 R2 2.62995 0.00009 0.00067 -0.00048 0.00019 2.63014 R3 2.78180 -0.00017 -0.00042 -0.00014 -0.00057 2.78124 R4 2.03432 -0.00010 -0.00008 -0.00008 -0.00016 2.03417 R5 2.04739 -0.00001 -0.00018 0.00007 -0.00011 2.04729 R6 2.04619 -0.00001 0.00029 -0.00012 0.00016 2.04635 R7 2.05038 -0.00003 -0.00008 0.00002 -0.00005 2.05032 R8 1.79264 -0.00011 0.00054 -0.00027 0.00027 1.79290 R9 2.58563 0.00003 0.00007 0.00027 0.00033 2.58596 R10 2.43288 -0.00004 -0.00018 -0.00001 -0.00019 2.43268 R11 2.51239 -0.00002 -0.00033 0.00006 -0.00027 2.51213 R12 2.72252 0.00005 0.00049 0.00007 0.00056 2.72308 R13 2.58671 -0.00001 -0.00004 0.00000 -0.00004 2.58667 R14 2.58511 -0.00010 0.00027 -0.00014 0.00014 2.58525 R15 2.02329 0.00006 -0.00001 0.00013 0.00012 2.02340 R16 2.64006 0.00002 0.00041 -0.00018 0.00023 2.64030 R17 2.26961 -0.00011 0.00007 -0.00017 -0.00010 2.26952 R18 2.54110 -0.00014 -0.00013 -0.00011 -0.00023 2.54087 R19 1.88150 -0.00001 -0.00006 -0.00002 -0.00008 1.88142 R20 2.64282 0.00000 -0.00005 0.00005 0.00000 2.64282 R21 2.57332 -0.00002 -0.00008 -0.00002 -0.00010 2.57322 R22 2.61950 -0.00004 -0.00062 0.00005 -0.00057 2.61894 R23 2.61987 0.00010 0.00061 0.00007 0.00068 2.62055 R24 2.60651 0.00003 0.00046 -0.00009 0.00037 2.60688 R25 2.61777 -0.00006 -0.00042 -0.00007 -0.00049 2.61728 R26 2.02865 0.00001 -0.00005 0.00000 -0.00005 2.02860 R27 2.61885 -0.00003 -0.00051 0.00020 -0.00031 2.61854 R28 2.56536 -0.00015 -0.00055 -0.00014 -0.00069 2.56468 R29 2.61506 0.00003 0.00065 -0.00009 0.00056 2.61562 R30 2.03017 0.00002 -0.00012 0.00007 -0.00005 2.03012 R31 2.02996 0.00002 0.00007 -0.00007 0.00000 2.02996 R32 2.68078 0.00003 -0.00068 0.00000 -0.00068 2.68010 R33 2.87566 -0.00001 0.00011 0.00004 0.00015 2.87582 R34 2.05331 -0.00002 0.00006 -0.00005 0.00000 2.05332 R35 2.03638 -0.00002 0.00001 -0.00013 -0.00012 2.03627 R36 2.73409 0.00004 0.00069 -0.00022 0.00047 2.73456 R37 2.03966 -0.00004 0.00000 -0.00005 -0.00005 2.03961 R38 2.04766 -0.00003 0.00006 -0.00004 0.00003 2.04769 R39 1.88293 0.00001 0.00041 -0.00016 0.00025 1.88319 R40 2.59827 -0.00008 0.00232 -0.00113 0.00119 2.59946 R41 2.38768 0.00006 0.00073 -0.00022 0.00051 2.38819 R42 2.62264 0.00011 -0.00311 0.00136 -0.00175 2.62089 R43 1.89375 -0.00001 0.00017 -0.00009 0.00008 1.89383 R44 1.88605 0.00007 -0.00074 0.00034 -0.00041 1.88564 R45 1.88348 0.00004 -0.00047 0.00021 -0.00026 1.88322 A1 1.88611 0.00004 -0.00031 -0.00072 -0.00103 1.88508 A2 1.95196 -0.00000 0.00106 -0.00030 0.00077 1.95272 A3 1.92475 0.00001 -0.00035 0.00038 0.00003 1.92478 A4 1.91495 -0.00003 0.00024 -0.00022 0.00002 1.91497 A5 1.94534 -0.00001 0.00077 -0.00003 0.00074 1.94608 A6 1.84143 -0.00001 -0.00139 0.00092 -0.00048 1.84095 A7 1.91413 -0.00002 -0.00073 0.00016 -0.00057 1.91356 A8 1.91623 0.00006 0.00066 -0.00018 0.00048 1.91672 A9 1.93069 0.00002 0.00023 0.00009 0.00032 1.93102 A10 1.90403 -0.00002 0.00019 -0.00013 0.00006 1.90409 A11 1.89261 -0.00002 0.00011 -0.00004 0.00006 1.89267 A12 1.90578 -0.00003 -0.00046 0.00009 -0.00037 1.90542 A13 1.91317 0.00005 0.00054 -0.00053 0.00001 1.91319 A14 2.10608 0.00003 0.00004 0.00023 0.00027 2.10635 A15 2.03460 -0.00004 0.00013 -0.00019 -0.00006 2.03454 A16 2.11890 0.00003 0.00020 0.00014 0.00035 2.11926 A17 2.12967 0.00001 -0.00033 0.00005 -0.00028 2.12939 A18 2.10427 0.00004 -0.00009 0.00022 0.00013 2.10440 A19 2.13791 -0.00000 -0.00006 0.00002 -0.00004 2.13787 A20 2.04087 -0.00003 0.00014 -0.00023 -0.00009 2.04078 A21 2.08672 -0.00016 -0.00146 -0.00016 -0.00162 2.08510 A22 2.07190 0.00012 0.00124 0.00017 0.00141 2.07331 A23 2.11973 0.00004 -0.00012 0.00013 0.00000 2.11973 A24 2.04863 -0.00007 -0.00012 -0.00022 -0.00033 2.04830 A25 2.14863 -0.00007 -0.00072 0.00026 -0.00046 2.14818 A26 2.08591 0.00013 0.00083 -0.00004 0.00079 2.08670 A27 2.14990 0.00000 -0.00009 -0.00007 -0.00016 2.14974 A28 2.09366 0.00004 0.00024 0.00025 0.00050 2.09416 A29 2.03961 -0.00004 -0.00016 -0.00017 -0.00033 2.03928 A30 2.06743 -0.00002 0.00058 -0.00008 0.00049 2.06792 A31 2.12213 0.00005 -0.00017 0.00015 -0.00003 2.12211 A32 2.08401 -0.00004 0.00005 -0.00023 -0.00019 2.08383 A33 2.07118 -0.00001 -0.00015 -0.00006 -0.00022 2.07096 A34 2.08763 -0.00001 0.00029 -0.00013 0.00016 2.08779 A35 2.11039 0.00001 -0.00026 -0.00005 -0.00031 2.11008 A36 2.08516 0.00000 -0.00003 0.00018 0.00015 2.08531 A37 2.10803 -0.00001 -0.00022 -0.00003 -0.00026 2.10777 A38 2.06625 -0.00001 0.00012 -0.00001 0.00011 2.06637 A39 2.10874 0.00002 0.00009 0.00004 0.00013 2.10887 A40 2.08030 -0.00003 -0.00021 -0.00018 -0.00038 2.07992 A41 2.07682 0.00003 -0.00021 0.00022 0.00000 2.07682 A42 2.12607 0.00000 0.00042 -0.00004 0.00038 2.12645 A43 2.09854 -0.00002 0.00020 -0.00029 -0.00009 2.09846 A44 2.03587 0.00017 -0.00289 0.00029 -0.00260 2.03326 A45 2.14798 -0.00014 0.00275 -0.00009 0.00266 2.15064 A46 2.10805 0.00005 0.00034 0.00023 0.00057 2.10862 A47 2.08696 -0.00002 0.00040 -0.00020 0.00020 2.08716 A48 2.08815 -0.00002 -0.00074 -0.00003 -0.00077 2.08738 A49 2.08550 -0.00001 -0.00039 0.00002 -0.00037 2.08513 A50 2.08607 0.00000 0.00124 0.00009 0.00133 2.08740 A51 2.11160 0.00001 -0.00084 -0.00012 -0.00096 2.11064 A52 2.07370 0.00022 0.00098 0.00141 0.00239 2.07610 A53 1.87509 0.00004 0.00141 0.00016 0.00158 1.87667 A54 1.89577 -0.00003 -0.00063 -0.00075 -0.00138 1.89439 A55 1.93560 -0.00001 -0.00004 0.00040 0.00037 1.93596 A56 1.93828 0.00000 -0.00036 0.00044 0.00008 1.93835 A57 1.92132 -0.00001 -0.00019 -0.00010 -0.00029 1.92103 A58 1.89789 -0.00000 -0.00020 -0.00015 -0.00035 1.89754 A59 1.97941 -0.00001 0.00055 -0.00042 0.00013 1.97954 A60 1.90359 -0.00000 0.00070 -0.00039 0.00032 1.90391 A61 1.91385 0.00001 -0.00070 0.00067 -0.00003 1.91382 A62 1.89405 0.00002 -0.00053 0.00005 -0.00047 1.89358 A63 1.88653 -0.00000 0.00004 0.00009 0.00014 1.88667 A64 1.88408 -0.00001 -0.00011 0.00001 -0.00010 1.88398 A65 2.02596 0.00002 -0.00323 0.00123 -0.00199 2.02397 A66 2.10654 0.00001 -0.00163 0.00019 -0.00144 2.10510 A67 2.00393 -0.00001 -0.00144 0.00037 -0.00106 2.00287 A68 2.11708 0.00011 -0.00007 -0.00025 -0.00032 2.11676 A69 1.95418 -0.00006 0.00052 0.00005 0.00057 1.95475 A70 2.21182 -0.00005 -0.00040 0.00016 -0.00024 2.21158 A71 1.95556 -0.00004 0.00027 -0.00037 -0.00010 1.95546 A72 2.00367 -0.00011 0.00415 -0.00213 0.00205 2.00572 A73 2.00172 -0.00007 0.00356 -0.00160 0.00200 2.00373 A74 1.95474 0.00005 0.00309 -0.00131 0.00183 1.95657 D1 1.05558 0.00001 -0.00150 0.00057 -0.00093 1.05465 D2 -3.13572 0.00001 -0.00131 0.00040 -0.00090 -3.13662 D3 -1.03122 0.00003 -0.00130 0.00046 -0.00084 -1.03206 D4 -3.11807 -0.00000 -0.00073 -0.00037 -0.00110 -3.11917 D5 -1.02617 -0.00000 -0.00055 -0.00053 -0.00108 -1.02725 D6 1.07833 0.00002 -0.00054 -0.00047 -0.00102 1.07731 D7 -1.07475 -0.00001 -0.00203 0.00083 -0.00120 -1.07595 D8 1.01714 -0.00001 -0.00185 0.00067 -0.00118 1.01596 D9 3.12164 0.00001 -0.00184 0.00073 -0.00111 3.12053 D10 -2.88349 -0.00002 -0.01826 0.00231 -0.01595 -2.89944 D11 1.26725 -0.00003 -0.01952 0.00326 -0.01626 1.25099 D12 -0.76588 0.00001 -0.01842 0.00229 -0.01613 -0.78201 D13 -1.40418 0.00001 0.01167 0.00276 0.01442 -1.38976 D14 1.63350 0.00005 0.00791 0.00427 0.01218 1.64568 D15 0.68853 0.00004 0.01213 0.00151 0.01364 0.70217 D16 -2.55697 0.00008 0.00837 0.00303 0.01140 -2.54557 D17 2.78611 0.00001 0.01237 0.00189 0.01426 2.80037 D18 -0.45939 0.00004 0.00862 0.00340 0.01202 -0.44738 D19 0.06975 -0.00001 0.00196 -0.00143 0.00053 0.07028 D20 -3.07605 -0.00005 0.00115 -0.00111 0.00004 -3.07600 D21 -0.01279 -0.00000 0.00049 0.00100 0.00149 -0.01130 D22 3.13437 -0.00001 0.00317 -0.00159 0.00158 3.13595 D23 0.01054 0.00001 -0.00042 0.00060 0.00018 0.01072 D24 -3.11251 0.00000 0.00025 -0.00010 0.00016 -3.11236 D25 -3.13545 0.00003 0.00143 0.00112 0.00255 -3.13291 D26 0.02468 0.00002 0.00210 0.00042 0.00252 0.02720 D27 -0.02938 0.00000 -0.00133 -0.00055 -0.00189 -0.03127 D28 3.10681 0.00000 -0.00393 0.00196 -0.00197 3.10484 D29 3.11664 -0.00002 -0.00320 -0.00108 -0.00427 3.11237 D30 -0.03035 -0.00001 -0.00579 0.00144 -0.00435 -0.03471 D31 -3.01689 0.00002 0.00606 -0.00001 0.00605 -3.01084 D32 0.12006 0.00004 0.00801 0.00054 0.00854 0.12860 D33 3.08290 0.00003 -0.00086 0.00045 -0.00040 3.08249 D34 0.04815 -0.00002 0.00293 -0.00111 0.00182 0.04997 D35 -0.07624 0.00003 -0.00150 0.00111 -0.00038 -0.07662 D36 -3.11098 -0.00001 0.00229 -0.00045 0.00184 -3.10914 D37 -3.12411 -0.00001 0.00021 -0.00003 0.00019 -3.12392 D38 0.02153 0.00003 0.00100 -0.00033 0.00066 0.02219 D39 -0.08848 0.00002 -0.00370 0.00150 -0.00220 -0.09068 D40 3.05716 0.00006 -0.00291 0.00119 -0.00172 3.05544 D41 0.07607 -0.00000 -0.00559 0.00181 -0.00377 0.07229 D42 3.06822 -0.00001 -0.00210 0.00048 -0.00162 3.06660 D43 -3.06031 -0.00000 -0.00308 -0.00062 -0.00369 -3.06400 D44 -0.06815 -0.00001 0.00041 -0.00195 -0.00153 -0.06969 D45 0.07644 0.00002 0.00258 0.00055 0.00313 0.07957 D46 -3.06275 0.00002 0.00319 0.00043 0.00362 -3.05913 D47 3.06720 0.00001 0.00613 -0.00078 0.00536 3.07256 D48 -0.07198 0.00001 0.00675 -0.00090 0.00585 -0.06613 D49 -0.11190 -0.00004 -0.00483 -0.00202 -0.00685 -0.11875 D50 3.04886 -0.00004 -0.00409 -0.00166 -0.00575 3.04311 D51 0.01717 0.00001 -0.00036 0.00155 0.00119 0.01836 D52 3.13913 0.00001 -0.00112 0.00117 0.00006 3.13918 D53 -3.12680 0.00001 -0.00096 0.00167 0.00071 -3.12609 D54 -0.00484 0.00001 -0.00172 0.00129 -0.00042 -0.00527 D55 3.13392 -0.00001 0.00187 -0.00177 0.00010 3.13402 D56 0.03390 -0.00000 0.00014 0.00075 0.00089 0.03478 D57 -0.00526 -0.00001 0.00248 -0.00189 0.00058 -0.00468 D58 -3.10529 0.00000 0.00075 0.00062 0.00137 -3.10392 D59 3.12955 -0.00000 -0.00106 -0.00012 -0.00118 3.12837 D60 -0.01498 -0.00001 -0.00046 -0.00043 -0.00089 -0.01587 D61 0.00713 -0.00000 -0.00031 0.00024 -0.00007 0.00707 D62 -3.13740 -0.00001 0.00028 -0.00006 0.00022 -3.13718 D63 0.00064 -0.00000 0.00161 -0.00120 0.00041 0.00105 D64 3.13362 -0.00001 0.00134 -0.00102 0.00033 3.13395 D65 -3.13792 -0.00000 0.00100 -0.00089 0.00011 -3.13781 D66 -0.00495 -0.00000 0.00074 -0.00071 0.00003 -0.00492 D67 0.01288 0.00000 -0.00121 0.00095 -0.00026 0.01262 D68 -3.12239 0.00000 -0.00237 0.00219 -0.00018 -3.12257 D69 3.11013 -0.00000 0.00048 -0.00172 -0.00124 3.10890 D70 -0.02513 -0.00000 -0.00068 -0.00048 -0.00116 -0.02629 D71 -2.20794 -0.00005 -0.03587 0.00147 -0.03440 -2.24233 D72 0.97651 -0.00004 -0.03758 0.00407 -0.03351 0.94301 D73 -0.01059 0.00000 -0.00085 0.00061 -0.00025 -0.01084 D74 3.12458 0.00001 0.00034 -0.00065 -0.00031 3.12427 D75 3.13962 0.00001 -0.00059 0.00042 -0.00017 3.13945 D76 -0.00839 0.00001 0.00060 -0.00084 -0.00024 -0.00863 D77 -2.48399 0.00015 0.02548 0.00729 0.03277 -2.45122 D78 1.70113 0.00014 0.02545 0.00709 0.03255 1.73368 D79 -0.38357 0.00016 0.02611 0.00751 0.03362 -0.34995 D80 -3.12508 0.00000 -0.00489 0.00003 -0.00486 -3.12994 D81 1.04525 -0.00001 -0.00509 0.00052 -0.00457 1.04068 D82 -1.01450 -0.00000 -0.00496 0.00035 -0.00462 -1.01912 D83 -1.05420 -0.00000 -0.00500 -0.00053 -0.00553 -1.05973 D84 3.11613 -0.00001 -0.00519 -0.00004 -0.00524 3.11089 D85 1.05638 -0.00001 -0.00507 -0.00022 -0.00529 1.05109 D86 1.04866 -0.00001 -0.00560 -0.00050 -0.00610 1.04256 D87 -1.06419 -0.00002 -0.00580 -0.00002 -0.00581 -1.07001 D88 -3.12394 -0.00001 -0.00568 -0.00019 -0.00586 -3.12980 D89 1.27100 0.00001 -0.01417 0.00454 -0.00963 1.26136 D90 -1.28608 -0.00002 -0.00247 0.00119 -0.00128 -1.28737 D91 -2.89398 0.00001 -0.01329 0.00381 -0.00948 -2.90345 D92 0.83213 -0.00002 -0.00159 0.00046 -0.00113 0.83100 D93 -0.85491 0.00001 -0.01367 0.00390 -0.00977 -0.86468 D94 2.87120 -0.00002 -0.00197 0.00055 -0.00143 2.86977 D95 -0.05160 0.00001 -0.00509 0.00216 -0.00293 -0.05452 D96 3.07538 0.00001 -0.00194 -0.00065 -0.00258 3.07280 D97 -2.61556 -0.00003 0.00703 -0.00142 0.00562 -2.60994 D98 0.51142 -0.00003 0.01019 -0.00423 0.00596 0.51738 D99 -3.03460 -0.00003 0.00368 -0.00293 0.00075 -3.03385 D100 0.12390 -0.00003 0.00001 0.00032 0.00034 0.12424 D101 0.67199 0.00004 -0.01647 0.00587 -0.01058 0.66141 D102 2.97244 -0.00006 -0.00363 0.00005 -0.00359 2.96884 D103 -2.48518 0.00004 -0.01310 0.00287 -0.01021 -2.49539 D104 -0.18474 -0.00006 -0.00025 -0.00295 -0.00322 -0.18796 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.167393 0.001800 NO RMS Displacement 0.038858 0.001200 NO Predicted change in Energy=-1.382200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.579576 -6.605019 2.097229 2 6 0 7.254457 -6.450989 3.445688 3 8 0 5.723417 -7.700115 2.167166 4 7 0 5.707527 -3.318513 0.616137 5 6 0 3.898354 -4.086364 1.994849 6 6 0 4.577346 -5.197182 2.263648 7 7 0 5.817849 -5.402141 1.724461 8 6 0 6.435255 -4.434792 0.927485 9 1 0 7.316963 -6.729504 1.322971 10 1 0 7.821669 -7.345516 3.673278 11 1 0 7.925674 -5.601463 3.425434 12 1 0 6.517032 -6.303895 4.227837 13 1 0 5.453639 -7.949903 1.292535 14 6 0 4.531758 -3.142021 1.109710 15 8 0 7.559804 -4.611978 0.544936 16 7 0 3.831640 -2.036837 0.799436 17 8 0 2.660405 -3.858830 2.532762 18 1 0 4.217226 -1.400701 0.137713 19 6 0 2.518696 -1.852412 1.244442 20 6 0 1.949255 -2.780547 2.101747 21 6 0 0.657203 -2.621779 2.558278 22 6 0 1.776251 -0.754372 0.836866 23 6 0 -0.075304 -1.522271 2.142639 24 6 0 0.473414 -0.589955 1.279214 25 8 0 2.376896 0.091782 -0.037865 26 1 0 -0.098356 0.255080 0.943178 27 6 0 2.403552 1.478791 0.256960 28 6 0 2.163845 2.228790 -1.045333 29 1 0 3.375638 1.724377 0.675729 30 1 0 1.642712 1.734026 0.976043 31 7 0 2.180705 3.667602 -0.891905 32 1 0 1.205584 1.938676 -1.448437 33 1 0 2.925395 1.958297 -1.767166 34 1 0 3.073912 4.078643 -0.729673 35 1 0 4.185601 -5.973891 2.887941 36 1 0 0.246844 -3.356543 3.224691 37 1 0 -1.084525 -1.395779 2.488441 38 6 0 1.128709 4.320542 -0.292582 39 7 0 0.098059 3.694852 0.086098 40 7 0 1.368631 5.680125 -0.160254 41 1 0 -0.619304 4.314160 0.411972 42 1 0 1.851393 6.098432 -0.926834 43 1 0 0.579604 6.218137 0.124538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515761 0.000000 3 O 1.391810 2.353512 0.000000 4 N 3.708804 4.495749 4.648051 0.000000 5 C 3.680089 4.354287 4.052128 2.400739 0.000000 6 C 2.453289 3.183736 2.754535 2.742444 1.329361 7 N 1.471768 2.475187 2.342134 2.362638 2.342827 8 C 2.469618 3.328285 3.564528 1.368432 2.774263 9 H 1.076434 2.141822 2.047960 3.837286 4.373157 10 H 2.138940 1.083377 2.607063 5.480189 5.369507 11 H 2.140849 1.082883 3.292038 4.245490 4.534469 12 H 2.152691 1.084984 2.612589 4.755227 4.094040 13 H 1.929761 3.182099 0.948764 4.687403 4.223635 14 C 4.142596 4.880487 4.828507 1.287321 1.440991 15 O 2.709736 3.448124 3.942149 2.260321 3.973001 16 N 5.486684 6.180863 6.125538 2.279308 2.373610 17 O 4.805324 5.353320 4.926578 3.640102 1.368809 18 H 6.041964 6.758171 6.787482 2.475457 3.280765 19 C 6.309141 6.958436 6.731811 3.565509 2.730770 20 C 6.005537 6.589650 6.200864 4.076892 2.348525 21 C 7.152151 7.679460 7.183939 5.455558 3.601044 22 C 7.674016 8.322749 8.098961 4.698773 4.116603 23 C 8.373996 8.928359 8.472987 6.244823 4.731423 24 C 8.610189 9.221056 8.882869 5.939750 4.946435 25 O 8.189523 8.873195 8.762136 4.811541 4.889137 26 H 9.643006 10.261471 9.933595 6.825379 5.993984 27 C 9.282981 9.827547 9.945989 5.836041 6.018774 28 C 10.363906 11.019172 11.026053 6.789015 7.220276 29 H 9.036853 9.463325 9.826368 5.556257 5.981473 30 H 9.755479 10.226696 10.347654 6.494644 6.324779 31 N 11.567702 12.122028 12.293645 7.969847 8.450305 32 H 10.697956 11.442369 11.242317 7.222741 7.443678 33 H 10.080524 10.799570 10.797815 6.423792 7.185912 34 H 11.594036 12.074094 12.415743 7.966495 8.646968 35 H 2.598974 3.155405 2.421620 3.811612 2.107814 36 H 7.206057 7.663621 7.069500 6.051864 3.921565 37 H 9.275110 9.798474 9.284176 7.303040 5.684360 38 C 12.441504 12.943157 13.101827 8.952457 9.142173 39 N 12.334588 12.862308 12.877141 8.996352 8.867519 40 N 13.534214 13.957425 14.262253 10.020194 10.316408 41 H 13.186828 13.678011 13.698672 9.916056 9.668689 42 H 13.888065 14.345732 14.661695 10.292200 10.791494 43 H 14.294212 14.700016 14.978280 10.839048 10.986123 6 7 8 9 10 6 C 0.000000 7 N 1.368057 0.000000 8 C 2.412135 1.397184 0.000000 9 H 3.276948 2.042164 2.489884 0.000000 10 H 4.138603 3.404394 4.234836 2.481561 0.000000 11 H 3.567140 2.715873 3.134041 2.462389 1.764644 12 H 2.974094 2.751166 3.793752 3.042906 1.759144 13 H 3.047692 2.609655 3.667811 2.227616 3.411860 14 C 2.357400 2.672094 2.308195 4.546744 5.921551 15 O 3.491631 2.247230 1.200978 2.268970 4.162611 16 N 3.561990 4.015715 3.541948 5.868790 7.236116 17 O 2.353352 3.606190 4.142238 5.602490 6.332172 18 H 4.366068 4.592524 3.840456 6.277687 7.799555 19 C 4.057623 4.869846 4.701976 6.842190 8.012176 20 C 3.573960 4.688402 4.923374 6.709176 7.602230 21 C 4.699683 5.920973 6.271554 7.921603 8.653698 22 C 5.442463 6.222869 5.938016 8.163210 9.382724 23 C 5.930156 7.068062 7.235105 9.079247 9.930520 24 C 6.248032 7.205439 7.102819 9.194027 10.264795 25 O 6.173498 6.717822 6.155652 8.531476 9.936375 26 H 7.302944 8.222897 8.042589 10.193901 11.311469 27 C 7.302108 7.820371 7.188512 9.625700 10.903927 28 C 8.480530 8.902505 8.157223 10.602571 12.080712 29 H 7.202331 7.606017 6.881861 9.349924 10.536388 30 H 7.636206 8.301613 7.811860 10.195530 11.308965 31 N 9.710087 10.116047 9.330604 11.806212 13.189017 32 H 8.721745 9.231894 8.579952 10.962072 12.498032 33 H 8.377188 8.644870 7.775079 10.213359 11.837773 34 H 9.862109 10.170409 9.301794 11.791220 13.131588 35 H 1.070739 2.084422 3.357552 3.581272 3.964732 36 H 4.802583 6.121377 6.688514 8.061017 8.572696 37 H 6.823340 8.017316 8.259496 10.019578 10.776061 38 C 10.440999 10.981213 10.310377 12.767459 14.022149 39 N 10.191859 10.869936 10.342103 12.740080 13.943162 40 N 11.596851 12.089843 11.365096 13.841298 15.033463 41 H 10.995431 11.728856 11.250632 13.629996 14.759208 42 H 12.049933 12.450916 11.636112 14.124094 15.412494 43 H 12.282803 12.846393 12.182704 14.644783 15.780170 11 12 13 14 15 11 H 0.000000 12 H 1.766786 0.000000 13 H 4.021863 3.529326 0.000000 14 C 4.788537 4.864306 4.898879 0.000000 15 O 3.067607 4.184939 4.017035 3.413034 0.000000 16 N 6.030219 6.096971 6.151290 1.344570 4.538208 17 O 5.617533 4.870852 5.106583 2.457815 5.340673 18 H 6.496775 6.786718 6.764198 2.018887 4.653059 19 C 6.931631 6.686033 6.767244 2.394507 5.789411 20 C 6.739977 6.148075 6.297441 2.790004 6.103773 21 C 7.903236 7.119200 7.279890 4.169074 7.460585 22 C 8.246841 8.048038 8.093608 3.656246 6.958149 23 C 9.071990 8.406597 8.520934 4.991548 8.390101 24 C 9.233507 8.824331 8.886599 4.797075 8.181244 25 O 8.671586 8.731645 8.712348 4.051894 7.023357 26 H 10.239421 9.877880 9.913044 5.745084 9.082636 27 C 9.521714 9.657059 9.963719 5.158328 7.985445 28 C 10.700434 10.934499 10.949619 6.252746 8.856717 29 H 9.051609 9.324108 9.914143 5.020636 7.594324 30 H 9.964162 9.946927 10.411619 5.669241 8.687324 31 N 11.728582 12.018580 12.265818 7.476957 9.977508 32 H 11.214630 11.330118 11.105985 6.589464 9.341345 33 H 10.445853 10.821448 10.673622 6.072072 8.366126 34 H 11.597799 12.009541 12.427322 7.592538 9.862796 35 H 3.796807 2.709206 2.838638 3.361758 4.327785 36 H 8.002774 7.000604 7.207142 4.783268 7.889017 37 H 9.987462 9.214053 9.334576 6.040935 9.425792 38 C 12.588429 12.741541 13.106541 8.320878 11.038583 39 N 12.603340 12.583011 12.873929 8.212692 11.175491 40 N 13.532413 13.761473 14.302991 9.457719 12.031430 41 H 13.431946 13.350327 13.713616 9.089275 12.107495 42 H 13.882603 14.218177 14.671656 9.834523 12.225586 43 H 14.302573 14.453077 15.028433 10.207970 12.891522 16 17 18 19 20 16 N 0.000000 17 O 2.774142 0.000000 18 H 0.995602 3.768600 0.000000 19 C 1.398522 2.388632 2.076992 0.000000 20 C 2.406759 1.361691 3.302286 1.385882 0.000000 21 C 3.675966 2.354520 4.474810 2.404838 1.379502 22 C 2.422962 3.646294 2.620099 1.386736 2.394837 23 C 4.163313 3.618813 4.739232 2.764884 2.384066 24 C 3.687999 4.127936 3.997057 2.403786 2.766471 25 O 2.710788 4.721847 2.375952 2.333304 3.607089 26 H 4.551749 5.202096 4.691976 3.373611 3.840577 27 C 3.833191 5.808222 3.405159 3.476390 4.663859 28 C 4.937640 7.078732 4.334648 4.693101 5.919765 29 H 3.790775 5.927253 3.280830 3.721721 4.935832 30 H 4.363715 5.893990 4.142154 3.701612 4.662891 31 N 6.174694 8.282852 5.558348 5.928640 7.112956 32 H 5.268189 7.181750 4.768365 4.831999 5.952136 33 H 4.834234 7.238685 4.071886 4.874083 6.194996 34 H 6.349128 8.591737 5.664162 6.275572 7.505350 35 H 4.470742 2.631702 5.336555 4.739857 3.977032 36 H 4.524848 2.560535 5.396173 3.368250 2.119193 37 H 5.237592 4.482531 5.799527 3.839173 3.357222 38 C 6.993898 8.788105 6.515881 6.511518 7.538672 39 N 6.877553 8.343255 6.552470 6.162255 7.029976 40 N 8.157140 9.995633 7.638153 7.748222 8.777058 41 H 7.765063 9.058257 7.491787 6.968979 7.732252 42 H 8.548918 10.572151 7.935202 8.268957 9.381799 43 H 8.898080 10.567618 8.442699 8.375442 9.314592 21 22 23 24 25 21 C 0.000000 22 C 2.775380 0.000000 23 C 1.385005 2.392272 0.000000 24 C 2.407922 1.385673 1.384127 0.000000 25 O 4.130462 1.357168 3.656918 2.413029 0.000000 26 H 3.384632 2.131771 2.144345 1.074210 2.667581 27 C 5.016021 2.390985 4.325145 3.008346 1.418247 28 C 6.227679 3.548542 5.408087 4.025717 2.372169 29 H 5.461039 2.954353 4.959995 3.760749 2.042564 30 H 4.737904 2.495862 3.862123 2.619172 2.064946 31 N 7.333562 4.765090 6.421278 5.074977 3.681625 32 H 6.095264 3.577817 5.149239 3.790796 2.602442 33 H 6.695614 3.931931 6.033666 4.667572 2.602924 34 H 7.845173 5.243662 7.038321 5.709118 4.106030 35 H 4.878004 6.103709 6.207068 6.734619 6.973101 36 H 1.073490 3.848648 2.153873 3.389723 5.203109 37 H 2.131096 3.364988 1.074294 2.130436 4.536132 38 C 7.519676 5.239247 6.443478 5.197397 4.416476 39 N 6.806184 4.814101 5.610507 4.463630 4.265042 40 N 8.764596 6.524044 7.698232 6.495182 5.679891 41 H 7.371794 5.622209 6.111880 5.098676 5.196927 42 H 9.466476 7.076525 8.438539 7.176350 6.094774 43 H 9.169145 7.110222 8.025930 6.906133 6.386616 26 27 28 29 30 26 H 0.000000 27 C 2.868433 0.000000 28 C 3.601008 1.521816 0.000000 29 H 3.781402 1.086569 2.164469 0.000000 30 H 2.284662 1.077545 2.145305 1.758782 0.000000 31 N 4.495215 2.482025 1.447068 2.767935 2.741784 32 H 3.202277 2.134245 1.079316 3.044198 2.472058 33 H 4.403406 2.144606 1.083591 2.495030 3.036573 34 H 5.242265 2.860430 2.085622 2.758398 3.233423 35 H 7.806054 8.101865 9.318911 8.050668 8.338682 36 H 4.285824 6.069536 7.287245 6.488629 5.737487 37 H 2.466922 5.040768 6.014729 5.737103 4.418241 38 C 4.422756 3.162715 2.452257 3.567406 2.926375 39 N 3.550379 3.202408 2.774337 3.869491 2.650055 40 N 5.727192 4.346992 3.650678 4.513855 4.115579 41 H 4.126705 4.147409 3.770732 4.768239 3.477353 42 H 6.437642 4.800764 3.884045 4.901417 4.765766 43 H 6.057049 5.079934 4.448968 5.321231 4.686418 31 32 33 34 35 31 N 0.000000 32 H 2.061498 0.000000 33 H 2.059702 1.749207 0.000000 34 H 0.996540 2.930312 2.365231 0.000000 35 H 10.548233 9.502284 9.283197 10.741341 0.000000 36 H 8.368082 7.127177 7.767934 8.883203 4.741067 37 H 6.908422 5.644662 6.740881 7.590662 6.992348 38 C 1.375577 2.648621 3.314013 2.008327 11.199806 39 N 2.301010 2.581775 3.800532 3.109418 10.864755 40 N 2.290202 3.960359 4.342544 2.407689 12.371051 41 H 3.155658 3.526225 4.781592 3.872810 11.621598 42 H 2.453284 4.241782 4.358940 2.369172 12.874083 43 H 3.178350 4.602161 5.218000 3.395392 13.010963 36 37 38 39 40 36 H 0.000000 37 H 2.481773 0.000000 38 C 8.490379 6.731183 0.000000 39 N 7.719785 5.751894 1.263775 0.000000 40 N 9.714815 7.943676 1.386917 2.369884 0.000000 41 H 8.215917 6.093568 1.884671 1.002170 2.478948 42 H 10.450182 8.743393 2.021247 3.142835 0.997840 43 H 10.069567 8.144267 2.019003 2.569111 0.996558 41 42 43 41 H 0.000000 42 H 3.328719 0.000000 43 H 2.268286 1.654437 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.848319 -0.634421 0.057183 2 6 0 -6.298896 -0.671669 1.503947 3 8 0 -6.422554 0.481972 -0.543696 4 7 0 -2.299128 -1.649415 -0.300943 5 6 0 -2.425639 0.717539 0.079940 6 6 0 -3.752254 0.639130 0.113769 7 7 0 -4.382932 -0.562483 -0.059291 8 6 0 -3.661380 -1.748499 -0.216935 9 1 0 -6.132209 -1.542924 -0.445549 10 1 0 -7.378777 -0.747133 1.547169 11 1 0 -5.863625 -1.528997 2.002108 12 1 0 -5.997018 0.232635 2.021917 13 1 0 -6.336550 0.416020 -1.486249 14 6 0 -1.713169 -0.512029 -0.158813 15 8 0 -4.247486 -2.795012 -0.277258 16 7 0 -0.373305 -0.431863 -0.237582 17 8 0 -1.776295 1.908851 0.260955 18 1 0 0.138778 -1.253875 -0.468430 19 6 0 0.291875 0.796839 -0.176840 20 6 0 -0.429903 1.955405 0.062807 21 6 0 0.201175 3.180221 0.130584 22 6 0 1.664797 0.873018 -0.356612 23 6 0 1.572508 3.244115 -0.052721 24 6 0 2.308588 2.098862 -0.302497 25 8 0 2.304924 -0.291526 -0.632255 26 1 0 3.369949 2.148199 -0.460633 27 6 0 3.434224 -0.654834 0.144992 28 6 0 4.460951 -1.267057 -0.796782 29 1 0 3.119051 -1.371653 0.898296 30 1 0 3.853434 0.205488 0.640182 31 7 0 5.668674 -1.700439 -0.127758 32 1 0 4.728030 -0.540063 -1.548495 33 1 0 4.028761 -2.124011 -1.299784 34 1 0 5.585497 -2.517319 0.436936 35 1 0 -4.375666 1.497612 0.258159 36 1 0 -0.386085 4.058259 0.321777 37 1 0 2.069809 4.195341 -0.008358 38 6 0 6.589532 -0.781914 0.320064 39 7 0 6.437943 0.455070 0.110261 40 7 0 7.631529 -1.384453 1.009071 41 1 0 7.233761 0.987104 0.406840 42 1 0 7.932217 -2.259475 0.635428 43 1 0 8.397917 -0.782653 1.217904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5493424 0.0809634 0.0724239 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2136.1253697963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.004453 -0.000024 0.000244 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64553884 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0014 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 -0.000013617 0.000156986 -0.000016323 2 6 -0.000037887 0.000104105 -0.000107180 3 8 -0.000195389 -0.000038301 -0.000279447 4 7 0.000023918 -0.000040463 -0.000016936 5 6 -0.000127729 0.000015128 -0.000000653 6 6 -0.000059993 0.000025209 -0.000139807 7 7 0.000250010 -0.000002975 0.000260301 8 6 0.000148047 0.000003911 -0.000074057 9 1 -0.000074670 -0.000060822 0.000026131 10 1 0.000022199 0.000007177 0.000050003 11 1 -0.000005343 -0.000038981 0.000004176 12 1 0.000044355 -0.000049048 0.000015564 13 1 0.000159347 -0.000000150 0.000187067 14 6 -0.000040332 0.000070068 -0.000027987 15 8 -0.000199519 -0.000016923 0.000005736 16 7 0.000120846 -0.000140618 0.000139250 17 8 0.000075694 -0.000021180 0.000058266 18 1 0.000018561 -0.000020492 -0.000041426 19 6 -0.000177142 -0.000022766 0.000042141 20 6 0.000013255 0.000090542 -0.000046611 21 6 -0.000034976 -0.000019308 0.000002338 22 6 0.000046936 -0.000207061 -0.000380621 23 6 0.000130921 0.000014110 -0.000026208 24 6 -0.000124766 0.000012029 0.000046494 25 8 0.000205615 0.000036310 0.000537945 26 1 -0.000007390 -0.000010188 -0.000040052 27 6 -0.000205594 0.000286293 -0.000161454 28 6 -0.000130041 0.000008609 -0.000112357 29 1 -0.000018114 -0.000049383 -0.000153981 30 1 0.000190506 0.000012238 0.000072433 31 7 -0.000041202 0.000065027 0.000443058 32 1 0.000052138 -0.000024319 0.000024964 33 1 -0.000028189 0.000044803 0.000003876 34 1 -0.000048142 0.000120198 -0.000119641 35 1 -0.000010322 -0.000030355 0.000019063 36 1 -0.000037226 -0.000000663 0.000017343 37 1 -0.000051528 -0.000033108 0.000013406 38 6 -0.000140791 -0.000744785 -0.000250457 39 7 0.000082366 0.000141882 -0.000119150 40 7 0.000327673 0.000356165 0.000380347 41 1 0.000060503 -0.000005156 0.000047443 42 1 -0.000027279 0.000008576 -0.000248872 43 1 -0.000135711 -0.000002322 -0.000034124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744785 RMS 0.000147512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534626 RMS 0.000084671 Search for a local minimum. Step number 28 out of a maximum of 233 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 22 23 24 25 26 27 28 DE= -1.93D-05 DEPred=-1.38D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 5.0454D+00 2.7990D-01 Trust test= 1.39D+00 RLast= 9.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00043 0.00265 0.00268 0.00556 0.00671 Eigenvalues --- 0.00807 0.00891 0.01009 0.01189 0.01238 Eigenvalues --- 0.01300 0.01422 0.01491 0.01625 0.01799 Eigenvalues --- 0.01870 0.01890 0.02054 0.02069 0.02114 Eigenvalues --- 0.02134 0.02237 0.02303 0.02392 0.02430 Eigenvalues --- 0.02459 0.02602 0.02725 0.03136 0.03928 Eigenvalues --- 0.04732 0.04807 0.05388 0.05465 0.05498 Eigenvalues --- 0.05593 0.05758 0.05838 0.06120 0.08426 Eigenvalues --- 0.08620 0.09573 0.11328 0.13207 0.14037 Eigenvalues --- 0.14338 0.14795 0.15543 0.15772 0.15908 Eigenvalues --- 0.16003 0.16007 0.16028 0.16048 0.16079 Eigenvalues --- 0.16220 0.16482 0.17096 0.18965 0.21086 Eigenvalues --- 0.21989 0.22203 0.22296 0.22667 0.23573 Eigenvalues --- 0.23637 0.23927 0.24466 0.24797 0.24939 Eigenvalues --- 0.24979 0.25380 0.25891 0.26105 0.26652 Eigenvalues --- 0.27972 0.28387 0.29131 0.29833 0.31715 Eigenvalues --- 0.33364 0.33558 0.33602 0.33608 0.33776 Eigenvalues --- 0.33975 0.34421 0.34604 0.34961 0.35670 Eigenvalues --- 0.36474 0.37109 0.37409 0.37665 0.38823 Eigenvalues --- 0.38932 0.38951 0.39155 0.39882 0.40228 Eigenvalues --- 0.41233 0.42079 0.42523 0.43034 0.44184 Eigenvalues --- 0.44254 0.45254 0.46968 0.47267 0.49018 Eigenvalues --- 0.49231 0.49897 0.52156 0.54838 0.56571 Eigenvalues --- 0.56777 0.57475 0.58199 0.59258 0.64325 Eigenvalues --- 0.70230 0.78815 0.87599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.60202676D-05. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.53713 2.45704 -1.87547 -0.66524 -0.47174 RFO-DIIS coefs: 0.00565 0.01263 0.00000 Iteration 1 RMS(Cart)= 0.08288424 RMS(Int)= 0.00082239 Iteration 2 RMS(Cart)= 0.00329939 RMS(Int)= 0.00002749 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00002748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86437 -0.00002 0.00072 -0.00019 0.00054 2.86491 R2 2.63014 0.00005 0.00033 0.00002 0.00035 2.63049 R3 2.78124 -0.00015 -0.00043 -0.00069 -0.00112 2.78012 R4 2.03417 -0.00006 -0.00005 -0.00024 -0.00029 2.03388 R5 2.04729 0.00002 -0.00034 0.00007 -0.00026 2.04702 R6 2.04635 -0.00003 0.00046 -0.00007 0.00039 2.04674 R7 2.05032 -0.00003 -0.00017 0.00004 -0.00013 2.05020 R8 1.79290 -0.00022 0.00111 -0.00038 0.00073 1.79364 R9 2.58596 -0.00004 0.00062 0.00015 0.00077 2.58673 R10 2.43268 0.00003 -0.00066 0.00019 -0.00047 2.43221 R11 2.51213 -0.00000 -0.00067 0.00005 -0.00062 2.51150 R12 2.72308 -0.00002 0.00136 -0.00008 0.00127 2.72435 R13 2.58667 -0.00005 0.00002 -0.00009 -0.00009 2.58658 R14 2.58525 0.00006 0.00023 0.00007 0.00030 2.58555 R15 2.02340 0.00004 0.00003 0.00019 0.00022 2.02362 R16 2.64030 -0.00003 0.00043 0.00006 0.00050 2.64079 R17 2.26952 -0.00019 -0.00010 -0.00007 -0.00017 2.26935 R18 2.54087 -0.00014 -0.00034 -0.00015 -0.00048 2.54039 R19 1.88142 0.00002 -0.00009 -0.00012 -0.00021 1.88120 R20 2.64282 0.00008 -0.00010 0.00012 0.00003 2.64286 R21 2.57322 0.00004 -0.00030 0.00003 -0.00027 2.57295 R22 2.61894 -0.00000 -0.00129 0.00008 -0.00121 2.61773 R23 2.62055 0.00004 0.00151 0.00008 0.00159 2.62214 R24 2.60688 0.00001 0.00088 -0.00009 0.00079 2.60767 R25 2.61728 -0.00006 -0.00093 -0.00015 -0.00108 2.61620 R26 2.02860 0.00003 -0.00015 0.00001 -0.00013 2.02847 R27 2.61854 0.00011 -0.00091 0.00022 -0.00068 2.61786 R28 2.56468 0.00002 -0.00154 -0.00003 -0.00157 2.56310 R29 2.61562 -0.00003 0.00137 -0.00014 0.00124 2.61686 R30 2.03012 0.00005 -0.00026 0.00010 -0.00015 2.02997 R31 2.02996 0.00001 0.00002 -0.00003 -0.00001 2.02995 R32 2.68010 0.00016 -0.00163 -0.00008 -0.00171 2.67839 R33 2.87582 -0.00002 0.00022 0.00010 0.00032 2.87614 R34 2.05332 -0.00009 0.00015 -0.00007 0.00008 2.05340 R35 2.03627 -0.00008 0.00001 -0.00026 -0.00024 2.03602 R36 2.73456 -0.00005 0.00079 0.00025 0.00103 2.73559 R37 2.03961 -0.00005 0.00008 -0.00014 -0.00007 2.03954 R38 2.04769 -0.00003 0.00014 -0.00005 0.00009 2.04778 R39 1.88319 -0.00001 0.00054 0.00004 0.00057 1.88376 R40 2.59946 -0.00034 0.00318 -0.00032 0.00286 2.60232 R41 2.38819 -0.00021 0.00143 -0.00019 0.00124 2.38943 R42 2.62089 0.00039 -0.00526 0.00100 -0.00425 2.61664 R43 1.89383 -0.00003 0.00023 -0.00003 0.00020 1.89402 R44 1.88564 0.00018 -0.00142 0.00039 -0.00103 1.88462 R45 1.88322 0.00010 -0.00094 0.00029 -0.00065 1.88257 A1 1.88508 0.00010 -0.00274 0.00024 -0.00250 1.88259 A2 1.95272 -0.00007 0.00266 -0.00073 0.00193 1.95466 A3 1.92478 -0.00001 -0.00021 0.00032 0.00010 1.92488 A4 1.91497 -0.00001 0.00021 -0.00023 -0.00002 1.91495 A5 1.94608 -0.00007 0.00196 -0.00012 0.00184 1.94793 A6 1.84095 0.00004 -0.00172 0.00050 -0.00122 1.83974 A7 1.91356 0.00006 -0.00173 0.00031 -0.00143 1.91214 A8 1.91672 -0.00000 0.00133 -0.00020 0.00113 1.91785 A9 1.93102 0.00005 0.00012 0.00048 0.00060 1.93162 A10 1.90409 -0.00004 0.00055 -0.00029 0.00026 1.90435 A11 1.89267 -0.00006 0.00061 -0.00034 0.00026 1.89293 A12 1.90542 -0.00001 -0.00088 0.00003 -0.00084 1.90457 A13 1.91319 -0.00003 0.00051 -0.00040 0.00010 1.91329 A14 2.10635 0.00001 0.00033 0.00024 0.00056 2.10691 A15 2.03454 -0.00006 0.00019 -0.00025 -0.00006 2.03448 A16 2.11926 0.00002 0.00059 0.00018 0.00081 2.12006 A17 2.12939 0.00003 -0.00076 0.00007 -0.00075 2.12864 A18 2.10440 0.00003 -0.00003 0.00025 0.00021 2.10461 A19 2.13787 -0.00001 -0.00010 0.00001 -0.00008 2.13778 A20 2.04078 -0.00002 0.00011 -0.00024 -0.00012 2.04065 A21 2.08510 0.00001 -0.00287 -0.00066 -0.00355 2.08155 A22 2.07331 0.00000 0.00228 0.00073 0.00300 2.07631 A23 2.11973 -0.00001 -0.00009 0.00010 0.00000 2.11974 A24 2.04830 -0.00001 -0.00037 -0.00033 -0.00070 2.04760 A25 2.14818 0.00002 -0.00117 0.00015 -0.00103 2.14715 A26 2.08670 -0.00001 0.00155 0.00018 0.00172 2.08842 A27 2.14974 0.00003 -0.00042 0.00003 -0.00040 2.14934 A28 2.09416 -0.00002 0.00102 0.00010 0.00115 2.09530 A29 2.03928 -0.00001 -0.00061 -0.00011 -0.00075 2.03853 A30 2.06792 -0.00005 0.00155 -0.00042 0.00112 2.06904 A31 2.12211 0.00005 -0.00026 0.00025 -0.00004 2.12207 A32 2.08383 -0.00000 -0.00033 0.00005 -0.00029 2.08354 A33 2.07096 -0.00002 -0.00032 -0.00005 -0.00047 2.07048 A34 2.08779 -0.00006 0.00061 -0.00031 0.00029 2.08807 A35 2.11008 0.00004 -0.00076 0.00019 -0.00055 2.10953 A36 2.08531 0.00001 0.00015 0.00012 0.00026 2.08557 A37 2.10777 0.00000 -0.00064 0.00008 -0.00061 2.10716 A38 2.06637 -0.00004 0.00039 -0.00022 0.00020 2.06657 A39 2.10887 0.00004 0.00020 0.00015 0.00035 2.10922 A40 2.07992 -0.00003 -0.00068 -0.00019 -0.00088 2.07904 A41 2.07682 0.00005 -0.00035 0.00027 -0.00007 2.07675 A42 2.12645 -0.00002 0.00104 -0.00009 0.00095 2.12740 A43 2.09846 -0.00008 0.00023 -0.00042 -0.00019 2.09826 A44 2.03326 0.00028 -0.00759 0.00163 -0.00596 2.02730 A45 2.15064 -0.00020 0.00735 -0.00130 0.00605 2.15669 A46 2.10862 0.00004 0.00116 0.00011 0.00126 2.10988 A47 2.08716 -0.00005 0.00080 -0.00025 0.00055 2.08771 A48 2.08738 0.00001 -0.00195 0.00014 -0.00182 2.08556 A49 2.08513 0.00002 -0.00104 0.00024 -0.00081 2.08432 A50 2.08740 -0.00002 0.00349 -0.00040 0.00309 2.09049 A51 2.11064 0.00000 -0.00243 0.00015 -0.00228 2.10836 A52 2.07610 0.00053 0.00462 0.00113 0.00575 2.08184 A53 1.87667 0.00006 0.00318 0.00012 0.00330 1.87997 A54 1.89439 -0.00007 -0.00206 -0.00071 -0.00277 1.89162 A55 1.93596 0.00002 0.00041 0.00051 0.00092 1.93688 A56 1.93835 0.00004 -0.00067 0.00063 -0.00003 1.93832 A57 1.92103 -0.00004 -0.00039 -0.00032 -0.00072 1.92031 A58 1.89754 -0.00001 -0.00047 -0.00022 -0.00069 1.89685 A59 1.97954 -0.00010 0.00040 -0.00008 0.00032 1.97986 A60 1.90391 -0.00003 0.00155 -0.00072 0.00083 1.90474 A61 1.91382 0.00009 -0.00095 0.00069 -0.00026 1.91356 A62 1.89358 0.00005 -0.00193 0.00083 -0.00109 1.89248 A63 1.88667 0.00000 0.00104 -0.00068 0.00036 1.88703 A64 1.88398 -0.00002 -0.00016 -0.00004 -0.00020 1.88377 A65 2.02397 0.00015 -0.00659 0.00167 -0.00508 2.01889 A66 2.10510 -0.00008 -0.00396 0.00068 -0.00344 2.10166 A67 2.00287 -0.00003 -0.00272 0.00034 -0.00257 2.00030 A68 2.11676 0.00013 -0.00188 0.00088 -0.00100 2.11576 A69 1.95475 -0.00013 0.00188 -0.00040 0.00148 1.95622 A70 2.21158 -0.00000 0.00001 -0.00048 -0.00047 2.21111 A71 1.95546 -0.00004 0.00013 -0.00033 -0.00020 1.95526 A72 2.00572 -0.00017 0.00609 -0.00110 0.00490 2.01062 A73 2.00373 -0.00011 0.00547 -0.00072 0.00466 2.00838 A74 1.95657 0.00005 0.00397 0.00014 0.00397 1.96055 D1 1.05465 -0.00001 -0.00351 0.00134 -0.00217 1.05248 D2 -3.13662 -0.00002 -0.00309 0.00105 -0.00204 -3.13866 D3 -1.03206 0.00000 -0.00324 0.00127 -0.00196 -1.03402 D4 -3.11917 0.00001 -0.00341 0.00076 -0.00265 -3.12182 D5 -1.02725 -0.00000 -0.00299 0.00047 -0.00252 -1.02978 D6 1.07731 0.00002 -0.00314 0.00069 -0.00245 1.07486 D7 -1.07595 0.00002 -0.00404 0.00114 -0.00290 -1.07885 D8 1.01596 0.00001 -0.00362 0.00085 -0.00277 1.01319 D9 3.12053 0.00003 -0.00377 0.00107 -0.00270 3.11783 D10 -2.89944 0.00005 -0.04363 0.00530 -0.03833 -2.93778 D11 1.25099 0.00007 -0.04530 0.00618 -0.03912 1.21188 D12 -0.78201 0.00007 -0.04449 0.00578 -0.03871 -0.82072 D13 -1.38976 -0.00005 0.03127 0.00133 0.03260 -1.35715 D14 1.64568 0.00001 0.02388 0.00316 0.02703 1.67271 D15 0.70217 0.00003 0.02968 0.00101 0.03070 0.73287 D16 -2.54557 0.00009 0.02229 0.00283 0.02513 -2.52045 D17 2.80037 -0.00003 0.03114 0.00104 0.03217 2.83255 D18 -0.44738 0.00002 0.02374 0.00286 0.02660 -0.42077 D19 0.07028 -0.00000 0.00103 -0.00014 0.00089 0.07117 D20 -3.07600 -0.00005 0.00105 -0.00091 0.00015 -3.07586 D21 -0.01130 -0.00002 0.00391 0.00003 0.00394 -0.00736 D22 3.13595 -0.00001 0.00566 -0.00205 0.00361 3.13956 D23 0.01072 0.00001 -0.00138 0.00157 0.00020 0.01092 D24 -3.11236 0.00000 -0.00057 0.00064 0.00008 -3.11228 D25 -3.13291 0.00002 0.00422 0.00150 0.00572 -3.12718 D26 0.02720 0.00001 0.00503 0.00057 0.00560 0.03280 D27 -0.03127 0.00002 -0.00381 -0.00075 -0.00457 -0.03584 D28 3.10484 0.00001 -0.00552 0.00127 -0.00425 3.10059 D29 3.11237 0.00001 -0.00945 -0.00068 -0.01012 3.10225 D30 -0.03471 -0.00000 -0.01115 0.00134 -0.00980 -0.04451 D31 -3.01084 0.00001 0.01315 -0.00004 0.01311 -2.99773 D32 0.12860 0.00002 0.01905 -0.00011 0.01894 0.14754 D33 3.08249 0.00002 -0.00116 0.00016 -0.00098 3.08151 D34 0.04997 -0.00004 0.00631 -0.00175 0.00456 0.05452 D35 -0.07662 0.00003 -0.00193 0.00104 -0.00087 -0.07748 D36 -3.10914 -0.00003 0.00554 -0.00087 0.00467 -3.10447 D37 -3.12392 -0.00002 0.00156 -0.00082 0.00076 -3.12316 D38 0.02219 0.00002 0.00154 -0.00007 0.00148 0.02368 D39 -0.09068 0.00003 -0.00615 0.00099 -0.00516 -0.09584 D40 3.05544 0.00008 -0.00616 0.00174 -0.00443 3.05100 D41 0.07229 0.00000 -0.01117 0.00194 -0.00923 0.06306 D42 3.06660 -0.00003 -0.00383 0.00096 -0.00287 3.06374 D43 -3.06400 0.00001 -0.00952 -0.00001 -0.00954 -3.07353 D44 -0.06969 -0.00002 -0.00218 -0.00100 -0.00317 -0.07286 D45 0.07957 0.00002 0.00734 -0.00055 0.00679 0.08636 D46 -3.05913 0.00002 0.00816 -0.00032 0.00784 -3.05129 D47 3.07256 -0.00002 0.01490 -0.00158 0.01332 3.08589 D48 -0.06613 -0.00002 0.01573 -0.00135 0.01437 -0.05176 D49 -0.11875 -0.00002 -0.01361 -0.00150 -0.01511 -0.13386 D50 3.04311 -0.00003 -0.01063 -0.00186 -0.01249 3.03062 D51 0.01836 0.00000 0.00074 0.00187 0.00261 0.02097 D52 3.13918 0.00002 -0.00230 0.00224 -0.00007 3.13911 D53 -3.12609 0.00001 -0.00007 0.00165 0.00158 -3.12451 D54 -0.00527 0.00002 -0.00311 0.00201 -0.00110 -0.00637 D55 3.13402 -0.00002 0.00330 -0.00293 0.00037 3.13439 D56 0.03478 -0.00002 0.00334 -0.00057 0.00276 0.03754 D57 -0.00468 -0.00002 0.00412 -0.00271 0.00141 -0.00327 D58 -3.10392 -0.00002 0.00416 -0.00034 0.00380 -3.10012 D59 3.12837 0.00001 -0.00322 0.00055 -0.00267 3.12570 D60 -0.01587 0.00000 -0.00184 -0.00019 -0.00203 -0.01790 D61 0.00707 -0.00000 -0.00023 0.00019 -0.00004 0.00702 D62 -3.13718 -0.00001 0.00115 -0.00055 0.00060 -3.13658 D63 0.00105 -0.00001 0.00262 -0.00174 0.00089 0.00194 D64 3.13395 -0.00002 0.00268 -0.00185 0.00083 3.13478 D65 -3.13781 -0.00000 0.00120 -0.00097 0.00023 -3.13758 D66 -0.00492 -0.00001 0.00126 -0.00108 0.00018 -0.00474 D67 0.01262 0.00001 -0.00180 0.00120 -0.00060 0.01202 D68 -3.12257 0.00003 -0.00369 0.00329 -0.00040 -3.12298 D69 3.10890 0.00002 -0.00222 -0.00126 -0.00348 3.10541 D70 -0.02629 0.00003 -0.00411 0.00084 -0.00329 -0.02958 D71 -2.24233 0.00007 -0.07786 0.00273 -0.07513 -2.31746 D72 0.94301 0.00007 -0.07762 0.00515 -0.07247 0.87053 D73 -0.01084 0.00000 -0.00161 0.00104 -0.00057 -0.01140 D74 3.12427 -0.00001 0.00034 -0.00108 -0.00075 3.12352 D75 3.13945 0.00001 -0.00168 0.00115 -0.00052 3.13893 D76 -0.00863 -0.00000 0.00027 -0.00097 -0.00070 -0.00933 D77 -2.45122 0.00031 0.05940 0.00692 0.06632 -2.38490 D78 1.73368 0.00027 0.05953 0.00650 0.06603 1.79971 D79 -0.34995 0.00031 0.06115 0.00691 0.06806 -0.28189 D80 -3.12994 0.00000 -0.01049 0.00032 -0.01017 -3.14011 D81 1.04068 0.00002 -0.00941 -0.00017 -0.00958 1.03110 D82 -1.01912 0.00001 -0.00957 -0.00010 -0.00968 -1.02879 D83 -1.05973 -0.00002 -0.01143 -0.00010 -0.01153 -1.07126 D84 3.11089 -0.00000 -0.01034 -0.00060 -0.01094 3.09994 D85 1.05109 -0.00002 -0.01051 -0.00053 -0.01104 1.04005 D86 1.04256 -0.00004 -0.01271 -0.00018 -0.01289 1.02966 D87 -1.07001 -0.00002 -0.01162 -0.00068 -0.01231 -1.08231 D88 -3.12980 -0.00003 -0.01179 -0.00061 -0.01240 3.14098 D89 1.26136 0.00009 -0.02735 0.00459 -0.02273 1.23863 D90 -1.28737 0.00005 -0.00237 -0.00030 -0.00271 -1.29007 D91 -2.90345 0.00002 -0.02649 0.00421 -0.02224 -2.92569 D92 0.83100 -0.00002 -0.00150 -0.00068 -0.00221 0.82879 D93 -0.86468 0.00003 -0.02715 0.00425 -0.02287 -0.88755 D94 2.86977 -0.00001 -0.00217 -0.00064 -0.00284 2.86693 D95 -0.05452 0.00006 -0.00876 0.00186 -0.00690 -0.06142 D96 3.07280 0.00004 -0.00826 0.00192 -0.00633 3.06647 D97 -2.60994 -0.00004 0.01712 -0.00339 0.01372 -2.59622 D98 0.51738 -0.00006 0.01762 -0.00334 0.01429 0.53167 D99 -3.03385 -0.00007 0.00390 -0.00180 0.00211 -3.03175 D100 0.12424 -0.00005 0.00331 -0.00187 0.00144 0.12568 D101 0.66141 0.00014 -0.02765 0.00263 -0.02507 0.63634 D102 2.96884 -0.00006 -0.00981 0.00095 -0.00881 2.96003 D103 -2.49539 0.00012 -0.02712 0.00270 -0.02447 -2.51986 D104 -0.18796 -0.00008 -0.00928 0.00102 -0.00821 -0.19617 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.343463 0.001800 NO RMS Displacement 0.082275 0.001200 NO Predicted change in Energy=-2.777390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.555035 -6.651265 2.072831 2 6 0 7.186867 -6.555829 3.447632 3 8 0 5.682973 -7.736220 2.078048 4 7 0 5.757407 -3.316816 0.655590 5 6 0 3.925156 -4.081351 2.005593 6 6 0 4.581997 -5.209590 2.254507 7 7 0 5.821519 -5.426538 1.717359 8 6 0 6.463495 -4.452438 0.948037 9 1 0 7.315845 -6.757904 1.319056 10 1 0 7.731736 -7.467563 3.660381 11 1 0 7.871770 -5.717449 3.480899 12 1 0 6.426561 -6.424150 4.210286 13 1 0 5.411113 -7.930948 1.189755 14 6 0 4.580780 -3.130482 1.142809 15 8 0 7.588085 -4.639278 0.570520 16 7 0 3.900145 -2.009147 0.848653 17 8 0 2.691654 -3.838319 2.546806 18 1 0 4.303254 -1.362060 0.208510 19 6 0 2.585537 -1.814612 1.284398 20 6 0 1.996687 -2.746989 2.122743 21 6 0 0.702202 -2.578520 2.570076 22 6 0 1.860303 -0.701361 0.884296 23 6 0 -0.011515 -1.464146 2.163334 24 6 0 0.556057 -0.526324 1.317184 25 8 0 2.484588 0.141488 0.024343 26 1 0 -0.004573 0.329293 0.989264 27 6 0 2.458014 1.535666 0.278154 28 6 0 2.178038 2.241270 -1.041005 29 1 0 3.423724 1.829153 0.680635 30 1 0 1.694903 1.782213 0.997670 31 7 0 2.125955 3.683128 -0.923032 32 1 0 1.233367 1.896625 -1.433006 33 1 0 2.949198 1.989573 -1.759499 34 1 0 2.998703 4.134501 -0.754892 35 1 0 4.172643 -5.991671 2.860735 36 1 0 0.276975 -3.317234 3.222541 37 1 0 -1.021958 -1.328271 2.501679 38 6 0 1.041059 4.295938 -0.336651 39 7 0 0.040687 3.626833 0.051095 40 7 0 1.212642 5.665637 -0.228085 41 1 0 -0.707700 4.216079 0.362960 42 1 0 1.695222 6.094693 -0.988103 43 1 0 0.397851 6.173387 0.037890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516046 0.000000 3 O 1.391994 2.351761 0.000000 4 N 3.709897 4.508887 4.643281 0.000000 5 C 3.677668 4.340653 4.056259 2.400868 0.000000 6 C 2.450370 3.165636 2.761729 2.742393 1.329030 7 N 1.471177 2.476553 2.341778 2.362708 2.342819 8 C 2.471514 3.345967 3.559405 1.368840 2.774760 9 H 1.076281 2.142033 2.049254 3.835362 4.374019 10 H 2.138055 1.083238 2.602572 5.491398 5.356753 11 H 2.142069 1.083088 3.291544 4.268014 4.519857 12 H 2.153323 1.084917 2.611683 4.768560 4.075096 13 H 1.930277 3.184692 0.949153 4.657840 4.206312 14 C 4.142286 4.882304 4.827248 1.287072 1.441662 15 O 2.715184 3.480218 3.936133 2.259983 3.973382 16 N 5.486011 6.183005 6.122847 2.279626 2.373429 17 O 4.802399 5.329473 4.935722 3.639712 1.368760 18 H 6.043336 6.766267 6.784447 2.476997 3.281312 19 C 6.306485 6.952047 6.729743 3.565498 2.729983 20 C 6.002033 6.572713 6.203477 4.076795 2.348029 21 C 7.147738 7.657674 7.186936 5.455771 3.600636 22 C 7.671668 8.319722 8.094881 4.698972 4.116462 23 C 8.368631 8.910183 8.471917 6.243889 4.729908 24 C 8.606605 9.212023 8.879571 5.939578 4.946004 25 O 8.179630 8.870422 8.746752 4.803091 4.881901 26 H 9.640061 10.255012 9.929055 6.826849 5.994120 27 C 9.329110 9.893429 9.980374 5.880054 6.057015 28 C 10.388997 11.073625 11.025578 6.825147 7.232546 29 H 9.146629 9.598200 9.927403 5.650460 6.077912 30 H 9.792875 10.280414 10.376535 6.528480 6.353843 31 N 11.635791 12.229136 12.331277 8.042308 8.491237 32 H 10.661964 11.432793 11.176681 7.211736 7.403100 33 H 10.116962 10.867196 10.807005 6.471203 7.210030 34 H 11.703686 12.226409 12.495794 8.069822 8.716583 35 H 2.594542 3.122221 2.436626 3.811691 2.107567 36 H 7.200808 7.634511 7.075458 6.051807 3.920977 37 H 9.269789 9.777882 9.284254 7.302201 5.683264 38 C 12.492030 13.032751 13.120632 9.010134 9.164230 39 N 12.335455 12.895385 12.847681 9.014464 8.850157 40 N 13.621361 14.091362 14.314744 10.105456 10.361025 41 H 13.182191 13.706691 13.661614 9.931151 9.644115 42 H 13.980220 14.486877 14.717255 10.381694 10.839128 43 H 14.370929 14.823968 15.019052 10.916517 11.021497 6 7 8 9 10 6 C 0.000000 7 N 1.368214 0.000000 8 C 2.412505 1.397448 0.000000 9 H 3.278150 2.040635 2.485826 0.000000 10 H 4.122594 3.404416 4.249262 2.481609 0.000000 11 H 3.547473 2.719969 3.162101 2.462756 1.764858 12 H 2.950025 2.752452 3.811992 3.043260 1.759144 13 H 3.037585 2.592078 3.642248 2.240704 3.421112 14 C 2.357660 2.672342 2.308705 4.546409 5.922581 15 O 3.492511 2.248505 1.200887 2.263404 4.191309 16 N 3.561486 4.015581 3.542642 5.868474 7.237487 17 O 2.353555 3.606450 4.142462 5.604863 6.309825 18 H 4.366611 4.593663 3.842393 6.278866 7.806861 19 C 4.056210 4.868783 4.702109 6.842014 8.005280 20 C 3.572897 4.687607 4.923501 6.710201 7.585442 21 C 4.698396 5.919945 6.271769 7.922915 8.631678 22 C 5.441436 6.221939 5.938352 8.162945 9.378799 23 C 5.927648 7.065673 7.234127 9.078925 9.911614 24 C 6.246579 7.203980 7.102708 9.193874 10.254840 25 O 6.164965 6.708527 6.147282 8.521675 9.932321 26 H 7.301828 8.222108 8.043790 10.194393 11.303818 27 C 7.342735 7.864907 7.235331 9.667746 10.968580 28 C 8.494394 8.926298 8.193116 10.627892 12.132932 29 H 7.304969 7.711632 6.983559 9.449537 10.670838 30 H 7.668132 8.337446 7.849383 10.228972 11.361854 31 N 9.757527 10.179139 9.407582 11.873377 13.295502 32 H 8.678097 9.198079 8.563539 10.930291 12.484366 33 H 8.402752 8.679717 7.821800 10.250048 11.903160 34 H 9.943608 10.271016 9.414896 11.898885 13.285485 35 H 1.070856 2.084581 3.357924 3.583797 3.935077 36 H 4.801178 6.120188 6.688429 8.062701 8.543441 37 H 6.821293 8.015243 8.258706 10.019903 10.754564 38 C 10.469356 11.027162 10.372431 12.818024 14.111038 39 N 10.176487 10.870050 10.360096 12.742779 13.973718 40 N 11.652741 12.168108 11.459938 13.927926 15.169038 41 H 10.972788 11.723701 11.265503 13.627902 14.785282 42 H 12.109286 12.533340 11.735717 14.216316 15.555793 43 H 12.328529 12.914916 12.269009 14.721356 15.905465 11 12 13 14 15 11 H 0.000000 12 H 1.766370 0.000000 13 H 4.025388 3.524937 0.000000 14 C 4.794755 4.864625 4.871974 0.000000 15 O 3.116607 4.216966 3.994716 3.412897 0.000000 16 N 6.037718 6.097181 6.121038 1.344316 4.538265 17 O 5.589031 4.837688 5.097711 2.457852 5.340625 18 H 6.512469 6.793188 6.733535 2.019221 4.654173 19 C 6.928276 6.675487 6.738131 2.394276 5.789115 20 C 6.721966 6.123981 6.277118 2.790138 6.103596 21 C 7.879415 7.088544 7.261379 4.169547 7.460586 22 C 8.248711 8.041346 8.060304 3.656290 6.957955 23 C 9.053880 8.380959 8.495427 4.990724 8.388829 24 C 9.227627 8.810063 8.855296 4.796920 8.180667 25 O 8.677365 8.727479 8.665274 4.043610 7.014251 26 H 10.237583 9.866279 9.879344 5.746223 9.083529 27 C 9.600730 9.724696 9.958343 5.198722 8.033246 28 C 10.779954 10.987061 10.904269 6.276777 8.899863 29 H 9.196619 9.465331 9.973390 5.113743 7.693805 30 H 10.028212 10.002694 10.401568 5.699467 8.726259 31 N 11.865069 12.124490 12.253282 7.531212 10.066182 32 H 11.233387 11.315976 10.996074 6.565958 9.333519 33 H 10.540004 10.886742 10.638415 6.107408 8.419616 34 H 11.779203 12.160934 12.456984 7.673605 9.989912 35 H 3.760763 2.662418 2.843727 3.362178 4.328891 36 H 7.969234 6.960314 7.195690 4.783607 7.888811 37 H 9.966050 9.185192 9.311331 6.040295 9.424700 38 C 12.708274 12.829598 13.073793 8.358837 11.114162 39 N 12.665111 12.613506 12.795325 8.213745 11.205428 40 N 13.699460 13.894137 14.300509 9.518163 12.143942 41 H 13.490880 13.375877 13.626215 9.085601 12.135917 42 H 14.058749 14.357237 14.672067 9.898035 12.343957 43 H 14.460490 14.575740 15.013057 10.260591 12.996034 16 17 18 19 20 16 N 0.000000 17 O 2.773093 0.000000 18 H 0.995491 3.767856 0.000000 19 C 1.398539 2.387535 2.076749 0.000000 20 C 2.406421 1.361547 3.301903 1.385241 0.000000 21 C 3.676183 2.354900 4.474856 2.404885 1.379921 22 C 2.423330 3.646312 2.619393 1.387579 2.395192 23 C 4.162511 3.618131 4.738036 2.764061 2.383319 24 C 3.687981 4.128202 3.996135 2.404069 2.766892 25 O 2.703428 4.716414 2.366880 2.329004 3.603419 26 H 4.553558 5.202362 4.693359 3.375219 3.841006 27 C 3.869226 5.837901 3.436070 3.500450 4.685772 28 C 4.960091 7.077965 4.365984 4.692945 5.909730 29 H 3.871402 6.011552 3.343698 3.787362 5.005715 30 H 4.388588 5.914703 4.160855 3.716529 4.676593 31 N 6.220017 8.302527 5.610253 5.942147 7.116169 32 H 5.250974 7.131275 4.768417 4.794364 5.898233 33 H 4.867908 7.250857 4.115820 4.885631 6.197911 34 H 6.413140 8.634891 5.730809 6.302488 7.525936 35 H 4.470260 2.632262 5.337102 4.738308 3.975850 36 H 4.524797 2.561019 5.396110 3.368045 2.119468 37 H 5.236714 4.482554 5.798072 3.838270 3.356869 38 C 7.023775 8.786634 6.553782 6.507844 7.520948 39 N 6.877193 8.305703 6.563788 6.132424 6.981638 40 N 8.202704 10.010628 7.689670 7.754133 8.770028 41 H 7.760256 9.011000 7.499943 6.932799 7.674299 42 H 8.596952 10.590240 7.989798 8.277320 9.377824 43 H 8.937408 10.573100 8.489066 8.375433 9.299247 21 22 23 24 25 21 C 0.000000 22 C 2.776108 0.000000 23 C 1.384434 2.391962 0.000000 24 C 2.408859 1.385311 1.384782 0.000000 25 O 4.129903 1.356336 3.658398 2.415914 0.000000 26 H 3.384357 2.133314 2.143575 1.074206 2.676241 27 C 5.026162 2.393524 4.318721 2.991458 1.417342 28 C 6.200675 3.530838 5.365822 3.981388 2.374452 29 H 5.514005 2.981487 4.984485 3.765233 2.039831 30 H 4.740664 2.491656 3.848309 2.593916 2.064690 31 N 7.310069 4.749816 6.370940 5.020222 3.683660 32 H 6.027746 3.537297 5.077222 3.727328 2.601907 33 H 6.682940 3.926382 6.006881 4.639271 2.610244 34 H 7.835431 5.231487 6.994449 5.655378 4.100692 35 H 4.876274 6.102508 6.204195 6.732924 6.964933 36 H 1.073419 3.849300 2.153852 3.390789 5.202383 37 H 2.130851 3.363981 1.074212 2.129854 4.537979 38 C 7.471416 5.209114 6.366821 5.120997 4.412884 39 N 6.729730 4.768489 5.512019 4.372334 4.256877 40 N 8.721030 6.495808 7.619138 6.415554 5.674309 41 H 7.281879 5.572042 5.999249 4.999801 5.187259 42 H 9.427160 7.051205 8.365439 7.102810 6.090057 43 H 9.115946 7.079360 7.938325 6.822591 6.382669 26 27 28 29 30 26 H 0.000000 27 C 2.832904 0.000000 28 C 3.541389 1.521986 0.000000 29 H 3.754737 1.086611 2.164629 0.000000 30 H 2.235903 1.077417 2.144843 1.758277 0.000000 31 N 4.409562 2.482882 1.447614 2.773657 2.736491 32 H 3.139493 2.134974 1.079281 3.044617 2.476750 33 H 4.363140 2.144603 1.083638 2.491017 3.036155 34 H 5.151830 2.848416 2.083189 2.748820 3.210083 35 H 7.804238 8.140668 9.326486 8.153466 8.369198 36 H 4.285319 6.080870 7.258707 6.545885 5.741509 37 H 2.463735 5.025575 5.960890 5.748879 4.395280 38 C 4.311110 3.163044 2.451632 3.577289 2.920059 39 N 3.428699 3.204373 2.771415 3.882385 2.652369 40 N 5.607149 4.343258 3.649537 4.520317 4.100736 41 H 3.999219 4.148922 3.768086 4.781945 3.478371 42 H 6.327647 4.792701 3.883913 4.895634 4.747714 43 H 5.934685 5.080399 4.449116 5.333048 4.678241 31 32 33 34 35 31 N 0.000000 32 H 2.061160 0.000000 33 H 2.060470 1.749089 0.000000 34 H 0.996844 2.929903 2.369050 0.000000 35 H 10.588086 9.449908 9.302884 10.816203 0.000000 36 H 8.343235 7.055007 7.753948 8.874465 4.739171 37 H 6.837552 5.564907 6.703417 7.524151 6.990000 38 C 1.377090 2.644935 3.314334 2.008323 11.218957 39 N 2.302267 2.572676 3.797144 3.107604 10.838947 40 N 2.290727 3.956983 4.344456 2.410792 12.417538 41 H 3.157121 3.517542 4.778604 3.872166 11.586837 42 H 2.450594 4.246766 4.361137 2.365545 12.924062 43 H 3.179796 4.599165 5.219605 3.398528 13.046308 36 37 38 39 40 36 H 0.000000 37 H 2.482507 0.000000 38 C 8.438724 6.629019 0.000000 39 N 7.637668 5.629177 1.264433 0.000000 40 N 9.668209 7.833250 1.384667 2.368151 0.000000 41 H 8.117734 5.950857 1.885203 1.002274 2.477552 42 H 10.407945 8.640720 2.021841 3.147658 0.997296 43 H 10.011419 8.022530 2.019607 2.571513 0.996212 41 42 43 41 H 0.000000 42 H 3.335955 0.000000 43 H 2.271336 1.655907 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.869904 -0.591714 0.013205 2 6 0 -6.357577 -0.532234 1.447441 3 8 0 -6.412943 0.494075 -0.667837 4 7 0 -2.327617 -1.668031 -0.225714 5 6 0 -2.431460 0.711499 0.076309 6 6 0 -3.759107 0.651005 0.080273 7 7 0 -4.401862 -0.547215 -0.071858 8 6 0 -3.693049 -1.747481 -0.170879 9 1 0 -6.154392 -1.525911 -0.439256 10 1 0 -7.439252 -0.587612 1.465242 11 1 0 -5.950641 -1.363713 2.009691 12 1 0 -6.053457 0.397232 1.917173 13 1 0 -6.275263 0.386430 -1.600762 14 6 0 -1.729801 -0.534275 -0.108379 15 8 0 -4.290100 -2.788713 -0.209592 16 7 0 -0.387995 -0.471999 -0.161911 17 8 0 -1.769695 1.897905 0.243679 18 1 0 0.120012 -1.307757 -0.347491 19 6 0 0.290403 0.750579 -0.130440 20 6 0 -0.420670 1.923827 0.061275 21 6 0 0.223601 3.143514 0.099499 22 6 0 1.667292 0.805115 -0.293464 23 6 0 1.597574 3.185139 -0.065196 24 6 0 2.324666 2.024262 -0.268470 25 8 0 2.289113 -0.377603 -0.526194 26 1 0 3.388573 2.059719 -0.412562 27 6 0 3.456491 -0.703410 0.208610 28 6 0 4.466021 -1.295384 -0.764456 29 1 0 3.187716 -1.422323 0.977795 30 1 0 3.870222 0.171035 0.682952 31 7 0 5.714209 -1.676636 -0.138149 32 1 0 4.678749 -0.572313 -1.536960 33 1 0 4.043950 -2.174350 -1.237263 34 1 0 5.672659 -2.475584 0.456539 35 1 0 -4.374209 1.521449 0.183757 36 1 0 -0.356202 4.033495 0.254389 37 1 0 2.106485 4.130895 -0.043146 38 6 0 6.619176 -0.715839 0.254638 39 7 0 6.416235 0.510185 0.021245 40 7 0 7.704825 -1.263173 0.917279 41 1 0 7.203724 1.076344 0.273989 42 1 0 8.012391 -2.146446 0.571111 43 1 0 8.461435 -0.635440 1.078307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687228 0.0803497 0.0720698 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2136.1969136458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999962 0.008648 -0.000007 0.000489 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64553921 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0014 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 0.000023467 0.000367616 -0.000065726 2 6 -0.000000557 0.000255572 -0.000310979 3 8 -0.000554642 0.000060028 -0.000580339 4 7 0.000179816 -0.000197493 -0.000204730 5 6 -0.000167166 0.000292495 0.000010110 6 6 -0.000428294 0.000091274 -0.000226667 7 7 0.000651396 -0.000137486 0.000628482 8 6 0.000171787 0.000347586 -0.000166555 9 1 -0.000119388 -0.000293281 -0.000086642 10 1 0.000082434 -0.000010350 0.000182119 11 1 -0.000023648 -0.000122152 -0.000075218 12 1 0.000076257 -0.000119131 0.000064501 13 1 0.000576185 -0.000084816 0.000429144 14 6 -0.000232904 -0.000073076 0.000292072 15 8 -0.000408722 -0.000185604 0.000136294 16 7 0.000269425 -0.000105157 0.000281091 17 8 0.000122804 -0.000312681 -0.000046341 18 1 0.000070270 -0.000088538 -0.000207226 19 6 -0.000563166 0.000114829 0.000067719 20 6 0.000030621 0.000333277 0.000024356 21 6 0.000028817 -0.000061004 -0.000023676 22 6 0.000204659 -0.000820746 -0.000702002 23 6 0.000209108 0.000177296 -0.000094592 24 6 -0.000402166 -0.000034139 0.000260993 25 8 0.000522048 0.000290409 0.000828886 26 1 -0.000009194 -0.000123114 -0.000166865 27 6 -0.000435833 0.000741917 -0.000152530 28 6 -0.000245819 0.000041581 -0.000351212 29 1 -0.000102269 -0.000178445 -0.000311037 30 1 0.000435409 0.000048649 0.000149981 31 7 -0.000135795 0.000081622 0.001155772 32 1 0.000092047 -0.000048891 0.000068063 33 1 -0.000052796 0.000118967 -0.000017551 34 1 -0.000158741 0.000334291 -0.000313383 35 1 -0.000018152 0.000010810 -0.000012278 36 1 -0.000098887 0.000005097 0.000052055 37 1 -0.000126168 -0.000107733 0.000055414 38 6 -0.000493684 -0.002222888 -0.000385959 39 7 0.000495947 0.000557743 -0.000434320 40 7 0.000764968 0.000976049 0.000768315 41 1 0.000140079 -0.000028931 0.000111323 42 1 -0.000070081 0.000088418 -0.000632799 43 1 -0.000299473 0.000020131 0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222888 RMS 0.000380058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132650 RMS 0.000221113 Search for a local minimum. Step number 29 out of a maximum of 233 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 22 23 24 25 26 27 28 29 DE= -3.68D-07 DEPred=-2.78D-06 R= 1.32D-01 Trust test= 1.32D-01 RLast= 2.02D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00060 0.00265 0.00268 0.00554 0.00697 Eigenvalues --- 0.00804 0.00894 0.01008 0.01185 0.01229 Eigenvalues --- 0.01300 0.01409 0.01484 0.01630 0.01733 Eigenvalues --- 0.01859 0.01887 0.02025 0.02075 0.02104 Eigenvalues --- 0.02127 0.02247 0.02280 0.02375 0.02426 Eigenvalues --- 0.02464 0.02600 0.02727 0.03112 0.03307 Eigenvalues --- 0.04228 0.04766 0.05364 0.05441 0.05495 Eigenvalues --- 0.05582 0.05719 0.05784 0.06051 0.08432 Eigenvalues --- 0.08628 0.09577 0.11379 0.13222 0.14049 Eigenvalues --- 0.14211 0.14619 0.15607 0.15772 0.15893 Eigenvalues --- 0.15981 0.16006 0.16023 0.16047 0.16090 Eigenvalues --- 0.16205 0.16306 0.16915 0.18983 0.21024 Eigenvalues --- 0.21931 0.22209 0.22243 0.22749 0.23573 Eigenvalues --- 0.23618 0.23935 0.24573 0.24744 0.24913 Eigenvalues --- 0.24971 0.25381 0.25793 0.26051 0.26980 Eigenvalues --- 0.27976 0.28314 0.29138 0.30217 0.31869 Eigenvalues --- 0.33373 0.33551 0.33602 0.33610 0.33784 Eigenvalues --- 0.33994 0.34403 0.34496 0.34990 0.35646 Eigenvalues --- 0.36525 0.37129 0.37308 0.37689 0.38817 Eigenvalues --- 0.38932 0.38951 0.39156 0.39964 0.40185 Eigenvalues --- 0.40542 0.42018 0.42462 0.42856 0.43933 Eigenvalues --- 0.44300 0.45231 0.46978 0.47213 0.48838 Eigenvalues --- 0.49009 0.49585 0.50937 0.52215 0.56526 Eigenvalues --- 0.56817 0.57271 0.57670 0.58752 0.64697 Eigenvalues --- 0.70302 0.77195 0.85731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.30300079D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74683 -1.83780 3.00000 -0.81831 -0.07224 RFO-DIIS coefs: -0.09343 0.01893 0.04018 0.01584 Iteration 1 RMS(Cart)= 0.03073062 RMS(Int)= 0.00018904 Iteration 2 RMS(Cart)= 0.00048352 RMS(Int)= 0.00002164 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86491 -0.00007 -0.00046 0.00024 -0.00022 2.86470 R2 2.63049 0.00001 -0.00048 0.00045 -0.00003 2.63045 R3 2.78012 -0.00012 0.00152 -0.00132 0.00020 2.78032 R4 2.03388 0.00001 0.00035 -0.00049 -0.00014 2.03374 R5 2.04702 0.00009 0.00017 -0.00017 0.00000 2.04702 R6 2.04674 -0.00011 -0.00040 0.00020 -0.00020 2.04654 R7 2.05020 -0.00002 -0.00000 -0.00021 -0.00022 2.04998 R8 1.79364 -0.00055 -0.00063 0.00016 -0.00047 1.79317 R9 2.58673 -0.00021 -0.00066 0.00072 0.00006 2.58679 R10 2.43221 0.00020 0.00023 -0.00050 -0.00027 2.43195 R11 2.51150 0.00005 0.00062 -0.00051 0.00011 2.51162 R12 2.72435 -0.00020 -0.00107 0.00118 0.00012 2.72447 R13 2.58658 -0.00013 0.00025 -0.00007 0.00019 2.58677 R14 2.58555 0.00043 -0.00063 -0.00009 -0.00073 2.58482 R15 2.02362 -0.00001 -0.00029 0.00038 0.00009 2.02372 R16 2.64079 -0.00011 -0.00058 0.00048 -0.00011 2.64068 R17 2.26935 -0.00040 0.00003 -0.00053 -0.00050 2.26885 R18 2.54039 -0.00016 0.00047 -0.00074 -0.00028 2.54011 R19 1.88120 0.00010 0.00037 -0.00005 0.00032 1.88153 R20 2.64286 0.00023 -0.00029 0.00012 -0.00018 2.64267 R21 2.57295 0.00021 0.00022 -0.00013 0.00010 2.57305 R22 2.61773 0.00003 0.00100 -0.00132 -0.00033 2.61740 R23 2.62214 -0.00010 -0.00161 0.00139 -0.00022 2.62192 R24 2.60767 -0.00002 -0.00066 0.00078 0.00012 2.60780 R25 2.61620 -0.00009 0.00111 -0.00108 0.00002 2.61623 R26 2.02847 0.00007 0.00015 -0.00005 0.00010 2.02857 R27 2.61786 0.00040 0.00030 -0.00055 -0.00025 2.61761 R28 2.56310 0.00041 0.00146 -0.00159 -0.00013 2.56298 R29 2.61686 -0.00012 -0.00101 0.00113 0.00012 2.61698 R30 2.02997 0.00012 0.00011 0.00002 0.00013 2.03010 R31 2.02995 -0.00004 0.00004 -0.00002 0.00002 2.02997 R32 2.67839 0.00046 0.00220 -0.00071 0.00149 2.67988 R33 2.87614 -0.00002 -0.00046 0.00029 -0.00018 2.87596 R34 2.05340 -0.00025 0.00001 -0.00018 -0.00017 2.05323 R35 2.03602 -0.00020 0.00049 -0.00028 0.00022 2.03624 R36 2.73559 -0.00018 -0.00111 0.00081 -0.00031 2.73529 R37 2.03954 -0.00009 0.00004 -0.00017 -0.00013 2.03942 R38 2.04778 -0.00005 -0.00009 -0.00010 -0.00018 2.04760 R39 1.88376 -0.00004 -0.00053 0.00036 -0.00018 1.88358 R40 2.60232 -0.00094 -0.00260 0.00127 -0.00133 2.60100 R41 2.38943 -0.00088 -0.00109 0.00085 -0.00024 2.38920 R42 2.61664 0.00113 0.00355 -0.00188 0.00167 2.61832 R43 1.89402 -0.00009 -0.00017 0.00007 -0.00010 1.89393 R44 1.88462 0.00049 0.00081 -0.00041 0.00040 1.88502 R45 1.88257 0.00026 0.00049 -0.00033 0.00016 1.88272 A1 1.88259 0.00028 0.00212 -0.00187 0.00025 1.88284 A2 1.95466 -0.00025 -0.00089 0.00132 0.00044 1.95509 A3 1.92488 -0.00004 -0.00025 0.00009 -0.00016 1.92472 A4 1.91495 0.00004 -0.00010 -0.00006 -0.00017 1.91478 A5 1.94793 -0.00024 -0.00163 0.00112 -0.00052 1.94741 A6 1.83974 0.00019 0.00063 -0.00049 0.00014 1.83987 A7 1.91214 0.00023 0.00080 -0.00110 -0.00030 1.91183 A8 1.91785 -0.00013 -0.00049 0.00148 0.00100 1.91884 A9 1.93162 0.00012 -0.00090 0.00057 -0.00033 1.93129 A10 1.90435 -0.00008 -0.00022 -0.00022 -0.00044 1.90390 A11 1.89293 -0.00018 -0.00020 -0.00020 -0.00039 1.89254 A12 1.90457 0.00003 0.00102 -0.00057 0.00045 1.90503 A13 1.91329 -0.00021 0.00031 0.00032 0.00063 1.91392 A14 2.10691 -0.00001 -0.00059 0.00068 0.00011 2.10702 A15 2.03448 -0.00011 0.00007 -0.00038 -0.00031 2.03416 A16 2.12006 0.00002 -0.00092 0.00081 -0.00015 2.11992 A17 2.12864 0.00008 0.00085 -0.00045 0.00046 2.12910 A18 2.10461 0.00005 -0.00022 0.00048 0.00027 2.10488 A19 2.13778 -0.00004 -0.00007 -0.00009 -0.00016 2.13762 A20 2.04065 -0.00001 0.00028 -0.00040 -0.00012 2.04054 A21 2.08155 0.00038 0.00414 -0.00334 0.00081 2.08236 A22 2.07631 -0.00024 -0.00372 0.00310 -0.00061 2.07570 A23 2.11974 -0.00013 0.00003 0.00022 0.00026 2.11999 A24 2.04760 0.00009 0.00072 -0.00084 -0.00012 2.04749 A25 2.14715 0.00021 0.00096 -0.00112 -0.00016 2.14699 A26 2.08842 -0.00030 -0.00168 0.00196 0.00028 2.08870 A27 2.14934 0.00011 0.00034 -0.00023 0.00011 2.14945 A28 2.09530 -0.00015 -0.00097 0.00113 0.00013 2.09543 A29 2.03853 0.00005 0.00063 -0.00091 -0.00025 2.03828 A30 2.06904 -0.00014 -0.00061 0.00086 0.00024 2.06929 A31 2.12207 0.00005 -0.00011 -0.00002 -0.00010 2.12197 A32 2.08354 0.00007 -0.00001 -0.00073 -0.00073 2.08281 A33 2.07048 -0.00005 0.00032 -0.00071 -0.00028 2.07021 A34 2.08807 -0.00015 0.00011 0.00036 0.00049 2.08857 A35 2.10953 0.00008 0.00010 -0.00085 -0.00076 2.10877 A36 2.08557 0.00007 -0.00021 0.00049 0.00027 2.08584 A37 2.10716 0.00002 0.00049 -0.00064 -0.00010 2.10706 A38 2.06657 -0.00009 0.00015 0.00039 0.00050 2.06708 A39 2.10922 0.00007 -0.00060 0.00022 -0.00039 2.10883 A40 2.07904 -0.00004 0.00102 -0.00085 0.00018 2.07921 A41 2.07675 0.00011 -0.00009 0.00027 0.00017 2.07692 A42 2.12740 -0.00007 -0.00093 0.00059 -0.00035 2.12705 A43 2.09826 -0.00021 0.00054 -0.00033 0.00022 2.09848 A44 2.02730 0.00055 0.00510 -0.00443 0.00067 2.02797 A45 2.15669 -0.00033 -0.00550 0.00468 -0.00081 2.15588 A46 2.10988 0.00002 -0.00125 0.00128 0.00003 2.10991 A47 2.08771 -0.00012 -0.00048 0.00014 -0.00034 2.08738 A48 2.08556 0.00010 0.00172 -0.00142 0.00031 2.08587 A49 2.08432 0.00009 0.00050 -0.00081 -0.00031 2.08401 A50 2.09049 -0.00009 -0.00294 0.00249 -0.00045 2.09004 A51 2.10836 -0.00000 0.00244 -0.00168 0.00076 2.10912 A52 2.08184 0.00103 -0.00769 0.00512 -0.00257 2.07927 A53 1.87997 0.00013 -0.00337 0.00352 0.00016 1.88012 A54 1.89162 -0.00021 0.00312 -0.00351 -0.00039 1.89123 A55 1.93688 0.00008 -0.00146 0.00076 -0.00070 1.93618 A56 1.93832 0.00014 -0.00051 0.00019 -0.00032 1.93801 A57 1.92031 -0.00008 0.00149 -0.00004 0.00145 1.92176 A58 1.89685 -0.00005 0.00070 -0.00095 -0.00024 1.89661 A59 1.97986 -0.00025 -0.00034 0.00025 -0.00009 1.97977 A60 1.90474 -0.00012 -0.00020 0.00081 0.00061 1.90535 A61 1.91356 0.00028 -0.00040 -0.00023 -0.00063 1.91293 A62 1.89248 0.00016 0.00065 -0.00095 -0.00030 1.89219 A63 1.88703 -0.00002 0.00011 0.00038 0.00049 1.88751 A64 1.88377 -0.00003 0.00022 -0.00031 -0.00009 1.88369 A65 2.01889 0.00042 0.00372 -0.00253 0.00129 2.02018 A66 2.10166 -0.00018 0.00279 -0.00184 0.00104 2.10271 A67 2.00030 -0.00017 0.00211 -0.00132 0.00091 2.00121 A68 2.11576 0.00029 0.00049 -0.00026 0.00022 2.11598 A69 1.95622 -0.00036 -0.00127 0.00069 -0.00057 1.95565 A70 2.21111 0.00007 0.00076 -0.00044 0.00032 2.21143 A71 1.95526 -0.00006 0.00014 -0.00044 -0.00029 1.95497 A72 2.01062 -0.00031 -0.00449 0.00167 -0.00273 2.00789 A73 2.00838 -0.00020 -0.00428 0.00215 -0.00204 2.00634 A74 1.96055 0.00008 -0.00391 0.00217 -0.00161 1.95893 D1 1.05248 -0.00006 0.00340 -0.00089 0.00251 1.05499 D2 -3.13866 -0.00009 0.00332 -0.00093 0.00239 -3.13627 D3 -1.03402 -0.00006 0.00370 -0.00030 0.00339 -1.03063 D4 -3.12182 0.00003 0.00414 -0.00140 0.00274 -3.11908 D5 -1.02978 -0.00001 0.00405 -0.00144 0.00262 -1.02716 D6 1.07486 0.00002 0.00443 -0.00081 0.00362 1.07848 D7 -1.07885 0.00009 0.00421 -0.00113 0.00308 -1.07577 D8 1.01319 0.00005 0.00412 -0.00117 0.00296 1.01615 D9 3.11783 0.00009 0.00450 -0.00054 0.00396 3.12179 D10 -2.93778 0.00023 0.03403 -0.02590 0.00812 -2.92965 D11 1.21188 0.00033 0.03384 -0.02631 0.00753 1.21941 D12 -0.82072 0.00021 0.03411 -0.02634 0.00777 -0.81295 D13 -1.35715 -0.00020 -0.03261 0.02852 -0.00409 -1.36124 D14 1.67271 -0.00009 -0.02781 0.02839 0.00058 1.67330 D15 0.73287 0.00003 -0.03058 0.02698 -0.00360 0.72927 D16 -2.52045 0.00013 -0.02578 0.02685 0.00107 -2.51937 D17 2.83255 -0.00013 -0.03221 0.02799 -0.00422 2.82832 D18 -0.42077 -0.00002 -0.02741 0.02786 0.00045 -0.42032 D19 0.07117 0.00002 -0.00130 -0.00110 -0.00240 0.06877 D20 -3.07586 -0.00006 0.00010 -0.00197 -0.00188 -3.07774 D21 -0.00736 -0.00008 -0.00338 0.00237 -0.00101 -0.00837 D22 3.13956 -0.00002 -0.00297 0.00372 0.00075 3.14031 D23 0.01092 0.00002 -0.00113 -0.00021 -0.00134 0.00958 D24 -3.11228 0.00000 -0.00083 0.00011 -0.00072 -3.11300 D25 -3.12718 0.00000 -0.00625 0.00474 -0.00152 -3.12870 D26 0.03280 -0.00002 -0.00595 0.00506 -0.00090 0.03191 D27 -0.03584 0.00006 0.00469 -0.00173 0.00297 -0.03287 D28 3.10059 0.00000 0.00429 -0.00303 0.00126 3.10185 D29 3.10225 0.00008 0.00985 -0.00670 0.00314 3.10539 D30 -0.04451 0.00002 0.00944 -0.00801 0.00143 -0.04308 D31 -2.99773 -0.00001 -0.01411 0.01211 -0.00199 -2.99972 D32 0.14754 -0.00003 -0.01951 0.01733 -0.00217 0.14537 D33 3.08151 0.00001 0.00126 0.00149 0.00273 3.08424 D34 0.05452 -0.00009 -0.00345 0.00143 -0.00202 0.05251 D35 -0.07748 0.00003 0.00097 0.00119 0.00214 -0.07534 D36 -3.10447 -0.00007 -0.00374 0.00113 -0.00260 -3.10707 D37 -3.12316 -0.00007 -0.00041 -0.00042 -0.00085 -3.12402 D38 0.02368 0.00001 -0.00177 0.00043 -0.00135 0.02233 D39 -0.09584 0.00007 0.00474 -0.00078 0.00396 -0.09187 D40 3.05100 0.00015 0.00339 0.00007 0.00346 3.05447 D41 0.06306 0.00001 0.00910 -0.00643 0.00267 0.06573 D42 3.06374 -0.00008 0.00344 -0.00558 -0.00215 3.06159 D43 -3.07353 0.00007 0.00948 -0.00516 0.00431 -3.06922 D44 -0.07286 -0.00003 0.00382 -0.00431 -0.00050 -0.07336 D45 0.08636 0.00002 -0.00679 0.00715 0.00035 0.08671 D46 -3.05129 0.00000 -0.00828 0.00799 -0.00029 -3.05158 D47 3.08589 -0.00010 -0.01255 0.00813 -0.00442 3.08147 D48 -0.05176 -0.00011 -0.01403 0.00897 -0.00506 -0.05682 D49 -0.13386 0.00003 0.01634 -0.01435 0.00199 -0.13187 D50 3.03062 -0.00002 0.01392 -0.01258 0.00134 3.03196 D51 0.02097 -0.00002 -0.00358 0.00251 -0.00106 0.01991 D52 3.13911 0.00003 -0.00109 0.00070 -0.00038 3.13873 D53 -3.12451 -0.00000 -0.00211 0.00168 -0.00043 -3.12494 D54 -0.00637 0.00005 0.00038 -0.00014 0.00025 -0.00612 D55 3.13439 -0.00004 0.00122 -0.00059 0.00063 3.13502 D56 0.03754 -0.00009 -0.00244 0.00102 -0.00141 0.03613 D57 -0.00327 -0.00006 -0.00026 0.00025 -0.00002 -0.00328 D58 -3.10012 -0.00011 -0.00392 0.00186 -0.00205 -3.10217 D59 3.12570 0.00005 0.00230 -0.00207 0.00023 3.12593 D60 -0.01790 0.00002 0.00201 -0.00172 0.00029 -0.01761 D61 0.00702 -0.00001 -0.00014 -0.00028 -0.00042 0.00660 D62 -3.13658 -0.00003 -0.00043 0.00007 -0.00036 -3.13694 D63 0.00194 -0.00002 -0.00021 0.00059 0.00037 0.00231 D64 3.13478 -0.00005 0.00006 0.00020 0.00026 3.13503 D65 -3.13758 0.00000 0.00008 0.00023 0.00031 -3.13727 D66 -0.00474 -0.00003 0.00035 -0.00016 0.00020 -0.00455 D67 0.01202 0.00003 -0.00008 0.00004 -0.00003 0.01198 D68 -3.12298 0.00010 -0.00148 0.00013 -0.00137 -3.12434 D69 3.10541 0.00011 0.00412 -0.00195 0.00219 3.10761 D70 -0.02958 0.00017 0.00271 -0.00186 0.00086 -0.02872 D71 -2.31746 0.00040 0.08463 -0.05605 0.02858 -2.28888 D72 0.87053 0.00034 0.08068 -0.05423 0.02644 0.89697 D73 -0.01140 0.00001 0.00032 -0.00047 -0.00015 -0.01155 D74 3.12352 -0.00005 0.00174 -0.00054 0.00120 3.12472 D75 3.13893 0.00004 0.00007 -0.00009 -0.00003 3.13890 D76 -0.00933 -0.00003 0.00148 -0.00016 0.00132 -0.00802 D77 -2.38490 0.00067 -0.07186 0.07818 0.00633 -2.37858 D78 1.79971 0.00055 -0.07107 0.07791 0.00684 1.80654 D79 -0.28189 0.00069 -0.07302 0.08082 0.00779 -0.27409 D80 -3.14011 0.00005 0.01323 -0.00831 0.00492 -3.13518 D81 1.03110 0.00010 0.01277 -0.00784 0.00493 1.03602 D82 -1.02879 0.00005 0.01285 -0.00781 0.00504 -1.02375 D83 -1.07126 -0.00005 0.01467 -0.01030 0.00436 -1.06690 D84 3.09994 0.00001 0.01420 -0.00984 0.00436 3.10431 D85 1.04005 -0.00004 0.01428 -0.00981 0.00448 1.04453 D86 1.02966 -0.00007 0.01620 -0.01139 0.00481 1.03448 D87 -1.08231 -0.00002 0.01574 -0.01092 0.00481 -1.07750 D88 3.14098 -0.00007 0.01582 -0.01089 0.00493 -3.13728 D89 1.23863 0.00027 0.01723 -0.01488 0.00233 1.24097 D90 -1.29007 0.00019 0.00130 -0.00479 -0.00348 -1.29355 D91 -2.92569 0.00007 0.01722 -0.01436 0.00284 -2.92285 D92 0.82879 -0.00002 0.00128 -0.00427 -0.00297 0.82582 D93 -0.88755 0.00010 0.01789 -0.01503 0.00284 -0.88471 D94 2.86693 0.00001 0.00195 -0.00494 -0.00297 2.86396 D95 -0.06142 0.00020 0.00543 -0.00467 0.00076 -0.06067 D96 3.06647 0.00014 0.00444 -0.00553 -0.00109 3.06538 D97 -2.59622 -0.00008 -0.01084 0.00571 -0.00512 -2.60134 D98 0.53167 -0.00013 -0.01183 0.00486 -0.00697 0.52471 D99 -3.03175 -0.00017 -0.00198 -0.00117 -0.00315 -3.03489 D100 0.12568 -0.00010 -0.00082 -0.00019 -0.00100 0.12467 D101 0.63634 0.00037 0.02120 -0.01458 0.00667 0.64301 D102 2.96003 -0.00006 0.00619 -0.00709 -0.00094 2.95909 D103 -2.51986 0.00032 0.02014 -0.01549 0.00470 -2.51517 D104 -0.19617 -0.00012 0.00513 -0.00800 -0.00291 -0.19908 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.133506 0.001800 NO RMS Displacement 0.030845 0.001200 NO Predicted change in Energy=-3.219949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.562081 -6.636464 2.088499 2 6 0 7.199581 -6.527516 3.459547 3 8 0 5.693820 -7.724309 2.106159 4 7 0 5.747317 -3.318172 0.644000 5 6 0 3.920031 -4.078987 2.002820 6 6 0 4.582958 -5.201508 2.261578 7 7 0 5.822721 -5.417341 1.725520 8 6 0 6.458450 -4.448577 0.944470 9 1 0 7.319976 -6.747195 1.332484 10 1 0 7.750618 -7.434660 3.676008 11 1 0 7.880009 -5.685354 3.484643 12 1 0 6.441786 -6.395672 4.224505 13 1 0 5.424238 -7.932011 1.220381 14 6 0 4.571019 -3.132326 1.131829 15 8 0 7.582128 -4.634742 0.564754 16 7 0 3.885111 -2.016684 0.829082 17 8 0 2.684980 -3.838205 2.541751 18 1 0 4.282997 -1.374530 0.180494 19 6 0 2.569803 -1.825057 1.263685 20 6 0 1.985313 -2.752947 2.109736 21 6 0 0.690174 -2.585905 2.555914 22 6 0 1.840126 -0.718046 0.854846 23 6 0 -0.028052 -1.477592 2.140597 24 6 0 0.535467 -0.544353 1.286605 25 8 0 2.460925 0.121993 -0.010260 26 1 0 -0.027653 0.307262 0.952558 27 6 0 2.455097 1.514940 0.255751 28 6 0 2.152765 2.234815 -1.050593 29 1 0 3.433032 1.794466 0.637899 30 1 0 1.711985 1.762491 0.995736 31 7 0 2.125329 3.676153 -0.920557 32 1 0 1.193620 1.907685 -1.421708 33 1 0 2.901979 1.976853 -1.789644 34 1 0 3.008299 4.114491 -0.773133 35 1 0 4.177850 -5.980176 2.875092 36 1 0 0.267691 -3.320978 3.214337 37 1 0 -1.038925 -1.343259 2.478491 38 6 0 1.064034 4.301601 -0.306627 39 7 0 0.061918 3.645982 0.098841 40 7 0 1.261577 5.668126 -0.191112 41 1 0 -0.668478 4.245069 0.433608 42 1 0 1.730189 6.093687 -0.962034 43 1 0 0.460116 6.185954 0.095448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515932 0.000000 3 O 1.391976 2.351870 0.000000 4 N 3.709647 4.509575 4.642716 0.000000 5 C 3.678106 4.344284 4.055291 2.400876 0.000000 6 C 2.450711 3.168619 2.760923 2.742124 1.329090 7 N 1.471281 2.476910 2.341710 2.362601 2.342716 8 C 2.471111 3.346173 3.558736 1.368871 2.774936 9 H 1.076208 2.141763 2.048831 3.834770 4.373592 10 H 2.137737 1.083239 2.603601 5.491061 5.360363 11 H 2.142606 1.082981 3.291956 4.268627 4.523012 12 H 2.152899 1.084803 2.610004 4.772139 4.081931 13 H 1.930481 3.184072 0.948903 4.660912 4.209590 14 C 4.142286 4.884151 4.826625 1.286931 1.441727 15 O 2.714624 3.479765 3.935360 2.259684 3.973394 16 N 5.485861 6.184874 6.122037 2.279460 2.373178 17 O 4.802875 5.334452 4.934032 3.640028 1.368859 18 H 6.043398 6.768451 6.783680 2.477260 3.281266 19 C 6.306207 6.954839 6.728330 3.565109 2.729403 20 C 6.002413 6.577078 6.202216 4.076829 2.347966 21 C 7.148762 7.663239 7.186234 5.455852 3.600997 22 C 7.671143 8.322150 8.093483 4.698005 4.115796 23 C 8.369381 8.915159 8.471274 6.243591 4.730074 24 C 8.606796 9.215766 8.878742 5.938888 4.945895 25 O 8.179304 8.871888 8.746159 4.802412 4.881569 26 H 9.640036 10.258270 9.928353 6.825633 5.993867 27 C 9.309762 9.871957 9.963788 5.860752 6.040720 28 C 10.392091 11.072044 11.031242 6.828478 7.232610 29 H 9.109103 9.560542 9.893130 5.612042 6.049597 30 H 9.760124 10.242475 10.348306 6.497750 6.325547 31 N 11.622790 12.208530 12.323379 8.030393 8.479934 32 H 10.683839 11.447744 11.201471 7.232765 7.416262 33 H 10.130428 10.878773 10.820546 6.485049 7.217508 34 H 11.679098 12.195685 12.476359 8.047047 8.698865 35 H 2.594996 3.126025 2.435452 3.811464 2.107569 36 H 7.202729 7.641539 7.075328 6.052515 3.921981 37 H 9.270675 9.783250 9.283657 7.301967 5.683460 38 C 12.474230 13.003799 13.110262 8.994319 9.150110 39 N 12.326377 12.874030 12.846446 9.006687 8.842246 40 N 13.590250 14.047095 14.292640 10.078334 10.338613 41 H 13.169184 13.678861 13.658048 9.920146 9.633626 42 H 13.953841 14.448508 14.699020 10.358559 10.819845 43 H 14.339478 14.777344 14.997668 10.889620 10.999004 6 7 8 9 10 6 C 0.000000 7 N 1.367828 0.000000 8 C 2.412291 1.397388 0.000000 9 H 3.277748 2.040774 2.485241 0.000000 10 H 4.125730 3.404521 4.248257 2.479952 0.000000 11 H 3.549724 2.720069 3.162740 2.464331 1.764492 12 H 2.955394 2.754142 3.814457 3.042790 1.758803 13 H 3.040969 2.595673 3.644178 2.238343 3.418992 14 C 2.357538 2.672176 2.308683 4.545801 5.923915 15 O 3.492199 2.248411 1.200623 2.262871 4.189012 16 N 3.561199 4.015271 3.542526 5.867661 7.238894 17 O 2.353596 3.606290 4.142817 5.604261 6.315198 18 H 4.366537 4.593711 3.842658 6.278205 7.808213 19 C 4.055737 4.868191 4.701737 6.840784 8.007983 20 C 3.572991 4.687464 4.923613 6.709454 7.590151 21 C 4.699125 5.920272 6.272105 7.922587 8.637992 22 C 5.440905 6.221134 5.937492 8.161344 9.381139 23 C 5.928204 7.065795 7.234099 9.078286 9.917251 24 C 6.246747 7.203730 7.102236 9.192765 10.258849 25 O 6.164733 6.708117 6.146693 8.520509 9.933400 26 H 7.301905 8.221645 8.042861 10.193006 11.307345 27 C 7.325422 7.845867 7.215588 9.648278 10.946965 28 C 8.495599 8.929214 8.196763 10.632761 12.131589 29 H 7.273397 7.674874 6.944258 9.410140 10.632423 30 H 7.638201 8.305464 7.817220 10.196946 11.324157 31 N 9.745706 10.166812 9.394972 11.861987 13.274880 32 H 8.694528 9.218982 8.585994 10.955581 12.500413 33 H 8.412310 8.692596 7.836455 10.265252 11.914664 34 H 9.923550 10.247930 9.390412 11.874359 13.253955 35 H 1.070904 2.084203 3.357712 3.583422 3.939755 36 H 4.802673 6.121248 6.689489 8.063191 8.551592 37 H 6.821928 8.015442 8.258744 10.019336 10.760822 38 C 10.454070 11.010566 10.355220 12.802320 14.082316 39 N 10.168349 10.861711 10.351454 12.736538 13.953238 40 N 11.627390 12.139403 11.429992 13.898407 15.124327 41 H 10.961608 11.711826 11.253158 13.618122 14.758401 42 H 12.087654 12.509018 11.710275 14.191503 15.516867 43 H 12.303017 12.886083 12.239040 14.691980 15.858529 11 12 13 14 15 11 H 0.000000 12 H 1.766475 0.000000 13 H 4.025563 3.524273 0.000000 14 C 4.796155 4.869686 4.875736 0.000000 15 O 3.117414 4.218416 3.994786 3.412566 0.000000 16 N 6.039069 6.102542 6.124796 1.344166 4.537845 17 O 5.593687 4.846225 5.099883 2.458310 5.340885 18 H 6.514530 6.798990 6.736792 2.019367 4.654129 19 C 6.930573 6.682008 6.741259 2.393994 5.788458 20 C 6.725832 6.132034 6.280117 2.790360 6.103480 21 C 7.884342 7.097856 7.264700 4.169838 7.460663 22 C 8.250464 8.047690 8.063546 3.655577 6.956670 23 C 9.058098 8.389814 8.499047 4.990713 8.388428 24 C 9.230577 8.817811 8.859005 4.796586 8.179719 25 O 8.677908 8.732723 8.669642 4.043199 7.013123 26 H 10.239825 9.873632 9.883343 5.745493 9.081992 27 C 9.575993 9.706826 9.949432 5.180899 8.012523 28 C 10.774913 10.986704 10.918984 6.278305 8.903828 29 H 9.155722 9.433700 9.945277 5.080577 7.652128 30 H 9.985468 9.967527 10.383384 5.670259 8.693039 31 N 11.838916 12.105582 12.256259 7.519912 10.052551 32 H 11.244301 11.329991 11.031699 6.582483 9.357480 33 H 10.550275 10.899514 10.658688 6.117550 8.435650 34 H 11.743048 12.133785 12.447051 7.654236 9.962878 35 H 3.763569 2.668138 2.846263 3.362112 4.328622 36 H 7.975633 6.970913 7.199130 4.784460 7.889693 37 H 9.970633 9.194372 9.314879 6.040342 9.424374 38 C 12.671642 12.801681 13.076865 8.344542 11.095184 39 N 12.635665 12.592007 12.808679 8.206371 11.195581 40 N 13.646110 13.851623 14.292788 9.494764 12.110731 41 H 13.453577 13.347364 13.638969 9.075560 12.121912 42 H 14.012103 14.320734 14.667281 9.877950 12.315659 43 H 14.403798 14.530203 15.007496 10.237380 12.962669 16 17 18 19 20 16 N 0.000000 17 O 2.773353 0.000000 18 H 0.995661 3.768141 0.000000 19 C 1.398441 2.387359 2.076370 0.000000 20 C 2.406531 1.361600 3.301721 1.385067 0.000000 21 C 3.676083 2.355357 4.474196 2.404527 1.379986 22 C 2.422620 3.646206 2.617888 1.387462 2.395131 23 C 4.162156 3.618558 4.736853 2.763794 2.383510 24 C 3.687439 4.128590 3.994578 2.404007 2.767216 25 O 2.703098 4.716580 2.365568 2.329333 3.603591 26 H 4.552549 5.202769 4.691078 3.374961 3.841351 27 C 3.853053 5.825358 3.419929 3.490654 4.676838 28 C 4.960790 7.075998 4.368161 4.691733 5.907071 29 H 3.842628 5.992597 3.312732 3.773290 4.994112 30 H 4.362616 5.891067 4.137103 3.698398 4.658850 31 N 6.210190 8.292548 5.601539 5.935636 7.108840 32 H 5.264110 7.137815 4.783747 4.799851 5.900793 33 H 4.875717 7.254169 4.125581 4.887502 6.198101 34 H 6.397437 8.621970 5.715208 6.294373 7.517921 35 H 4.470025 2.632074 5.337030 4.737875 3.975927 36 H 4.525080 2.561870 5.395882 3.367869 2.119676 37 H 5.236429 4.482881 5.796950 3.838073 3.356965 38 C 7.012064 8.774803 6.543506 6.501473 7.513602 39 N 6.871379 8.298272 6.559704 6.130140 6.977782 40 N 8.184133 9.993245 7.672422 7.744396 8.759690 41 H 7.752491 9.001625 7.494068 6.929784 7.669696 42 H 8.580787 10.574999 7.974738 8.268330 9.368233 43 H 8.919197 10.555481 8.472459 8.366113 9.289108 21 22 23 24 25 21 C 0.000000 22 C 2.775774 0.000000 23 C 1.384447 2.391685 0.000000 24 C 2.408945 1.385179 1.384844 0.000000 25 O 4.129591 1.356269 3.657850 2.415215 0.000000 26 H 3.384737 2.132933 2.144095 1.074216 2.674764 27 C 5.022214 2.392348 4.321333 2.998053 1.418131 28 C 6.195595 3.528148 5.359256 3.975163 2.375136 29 H 5.512685 2.982806 4.994354 3.779785 2.040164 30 H 4.731469 2.487837 3.851827 2.605825 2.064987 31 N 7.304717 4.747881 6.369364 5.021144 3.684198 32 H 6.022232 3.534845 5.063852 3.712225 2.605176 33 H 6.677928 3.922160 5.997089 4.628193 2.607919 34 H 7.832724 5.231477 6.998617 5.662353 4.101418 35 H 4.877174 6.102160 6.205027 6.733381 6.964880 36 H 1.073473 3.849026 2.153707 3.390797 5.202148 37 H 2.130715 3.363934 1.074282 2.130154 4.537598 38 C 7.468042 5.210393 6.370293 5.128454 4.416816 39 N 6.728175 4.772663 5.516147 4.381089 4.264462 40 N 8.717894 6.497071 7.626355 6.426957 5.677212 41 H 7.280956 5.577010 6.006064 5.011551 5.195184 42 H 9.422998 7.050733 8.369109 7.109663 6.091057 43 H 9.113305 7.081407 7.946753 6.835317 6.386394 26 27 28 29 30 26 H 0.000000 27 C 2.847468 0.000000 28 C 3.533029 1.521893 0.000000 29 H 3.779832 1.086522 2.164254 0.000000 30 H 2.268457 1.077532 2.145889 1.758145 0.000000 31 N 4.415123 2.482597 1.447452 2.771213 2.739550 32 H 3.112876 2.135284 1.079212 3.044629 2.476655 33 H 4.346257 2.143994 1.083542 2.491636 3.036508 34 H 5.166237 2.849965 2.083772 2.748441 3.215779 35 H 7.804759 8.124382 9.327274 8.124336 8.340345 36 H 4.285674 6.076518 7.253272 6.544095 5.731477 37 H 2.464825 5.031706 5.953481 5.764677 4.405877 38 C 4.328056 3.164934 2.451618 3.576313 2.926273 39 N 3.447304 3.208312 2.772045 3.883698 2.659827 40 N 5.631070 4.344322 3.649733 4.517491 4.106758 41 H 4.023218 4.152344 3.768738 4.782215 3.485080 42 H 6.343373 4.793059 3.882951 4.893134 4.753152 43 H 5.960837 5.081734 4.448593 5.330821 4.684519 31 32 33 34 35 31 N 0.000000 32 H 2.060755 0.000000 33 H 2.060611 1.748900 0.000000 34 H 0.996750 2.929795 2.369408 0.000000 35 H 10.576600 9.465012 9.311386 10.797207 0.000000 36 H 8.337146 7.049054 7.748956 8.871135 4.740861 37 H 6.838167 5.546571 6.691103 7.532604 6.990925 38 C 1.376388 2.644056 3.313885 2.008184 11.204201 39 N 2.301683 2.571866 3.797146 3.108214 10.831038 40 N 2.290440 3.957259 4.344159 2.409060 12.393110 41 H 3.156388 3.517523 4.778684 3.871946 11.575982 42 H 2.449965 4.245211 4.359627 2.363570 12.903206 43 H 3.178727 4.598193 5.218506 3.396856 13.021623 36 37 38 39 40 36 H 0.000000 37 H 2.481952 0.000000 38 C 8.434160 6.636548 0.000000 39 N 7.634605 5.636233 1.264308 0.000000 40 N 9.663792 7.847204 1.385553 2.369033 0.000000 41 H 8.115043 5.962230 1.884872 1.002224 2.477999 42 H 10.402734 8.649472 2.021111 3.146401 0.997507 43 H 10.007310 8.038350 2.019200 2.570998 0.996294 41 42 43 41 H 0.000000 42 H 3.334488 0.000000 43 H 2.270487 1.655255 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.864336 -0.596828 0.033280 2 6 0 -6.342125 -0.557360 1.471408 3 8 0 -6.414134 0.496596 -0.629850 4 7 0 -2.322660 -1.664101 -0.247690 5 6 0 -2.427292 0.711986 0.080134 6 6 0 -3.754784 0.648884 0.096348 7 7 0 -4.396940 -0.548415 -0.061973 8 6 0 -3.687524 -1.746253 -0.182830 9 1 0 -6.150602 -1.525317 -0.429521 10 1 0 -7.423400 -0.617844 1.495744 11 1 0 -5.928218 -1.393565 2.021217 12 1 0 -6.039455 0.367961 1.949916 13 1 0 -6.289244 0.398435 -1.565362 14 6 0 -1.725511 -0.530974 -0.122678 15 8 0 -4.283151 -2.787639 -0.230134 16 7 0 -0.384467 -0.465907 -0.187089 17 8 0 -1.766269 1.898314 0.251741 18 1 0 0.123362 -1.298222 -0.388842 19 6 0 0.292000 0.757475 -0.150129 20 6 0 -0.418727 1.927781 0.058827 21 6 0 0.224876 3.147691 0.103077 22 6 0 1.667306 0.814925 -0.324149 23 6 0 1.597419 3.192309 -0.072509 24 6 0 2.323970 2.034164 -0.293003 25 8 0 2.289310 -0.364742 -0.571050 26 1 0 3.386806 2.071207 -0.444486 27 6 0 3.443647 -0.706719 0.178386 28 6 0 4.473086 -1.272987 -0.788958 29 1 0 3.161360 -1.445028 0.923868 30 1 0 3.844950 0.156745 0.682827 31 7 0 5.707096 -1.673265 -0.146998 32 1 0 4.703316 -0.529566 -1.536633 33 1 0 4.059793 -2.137646 -1.294543 34 1 0 5.653827 -2.489311 0.422862 35 1 0 -4.370340 1.517219 0.214341 36 1 0 -0.354223 4.035820 0.271054 37 1 0 2.105310 4.138565 -0.045536 38 6 0 6.606616 -0.726690 0.288092 39 7 0 6.412545 0.505596 0.082462 40 7 0 7.676236 -1.295743 0.960288 41 1 0 7.195665 1.061985 0.368132 42 1 0 7.989360 -2.168830 0.593282 43 1 0 8.431286 -0.674421 1.151234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5645163 0.0805318 0.0722344 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2136.5388841374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002239 0.000051 0.000044 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64557910 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0014 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 -0.000057036 0.000320100 -0.000205387 2 6 -0.000049369 0.000099031 -0.000242548 3 8 -0.000438523 -0.000011783 -0.000217769 4 7 0.000328876 -0.000178426 -0.000217434 5 6 -0.000021969 0.000291229 0.000072226 6 6 -0.000702422 0.000013331 -0.000070691 7 7 0.001002017 -0.000218790 0.000444586 8 6 -0.000255103 0.000591644 0.000002999 9 1 -0.000073227 -0.000224775 -0.000115605 10 1 0.000075522 -0.000033653 0.000177970 11 1 -0.000036549 -0.000032445 -0.000136030 12 1 0.000030913 -0.000039349 0.000139885 13 1 0.000480221 -0.000040805 0.000189442 14 6 -0.000500550 -0.000382407 0.000247205 15 8 0.000046036 -0.000306918 0.000012536 16 7 0.000260451 0.000165700 0.000142634 17 8 0.000143121 -0.000240550 -0.000014783 18 1 0.000055156 -0.000211362 -0.000074380 19 6 -0.000499647 0.000238443 -0.000035691 20 6 -0.000057346 0.000152362 0.000053844 21 6 0.000120777 -0.000107304 -0.000011448 22 6 0.000311921 -0.001015853 -0.000430192 23 6 0.000054042 0.000236098 -0.000137356 24 6 -0.000353030 -0.000084957 0.000292539 25 8 0.000402262 0.000844845 0.000709691 26 1 0.000036672 0.000002951 -0.000118427 27 6 -0.000393009 0.000418449 -0.000223206 28 6 -0.000264110 0.000100578 -0.000278895 29 1 -0.000072442 -0.000155797 -0.000300997 30 1 0.000253677 0.000009163 0.000118185 31 7 0.000091028 -0.000045234 0.000760497 32 1 0.000056398 -0.000108179 0.000047382 33 1 0.000003030 0.000136810 -0.000064325 34 1 -0.000131632 0.000296267 -0.000258805 35 1 -0.000014954 0.000033998 -0.000037938 36 1 -0.000061964 0.000021442 0.000032910 37 1 -0.000075619 -0.000086336 0.000033511 38 6 -0.000389631 -0.001776458 0.000042639 39 7 0.000424046 0.000557810 -0.000425127 40 7 0.000581391 0.000599798 0.000470302 41 1 0.000054527 -0.000041335 0.000069657 42 1 -0.000100235 0.000140089 -0.000478018 43 1 -0.000263716 0.000072581 0.000034412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776458 RMS 0.000332835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000990873 RMS 0.000205712 Search for a local minimum. Step number 30 out of a maximum of 233 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 22 23 24 25 26 27 28 29 30 DE= -3.99D-05 DEPred=-3.22D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 5.0454D+00 1.5434D-01 Trust test= 1.24D+00 RLast= 5.14D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00007 0.00266 0.00275 0.00543 0.00777 Eigenvalues --- 0.00878 0.00906 0.01010 0.01182 0.01218 Eigenvalues --- 0.01302 0.01364 0.01479 0.01568 0.01633 Eigenvalues --- 0.01857 0.01897 0.01982 0.02079 0.02109 Eigenvalues --- 0.02189 0.02225 0.02290 0.02351 0.02434 Eigenvalues --- 0.02510 0.02611 0.02728 0.02861 0.03159 Eigenvalues --- 0.04214 0.04773 0.05365 0.05435 0.05496 Eigenvalues --- 0.05585 0.05710 0.05796 0.06050 0.08430 Eigenvalues --- 0.08641 0.09576 0.11328 0.13230 0.14039 Eigenvalues --- 0.14120 0.14608 0.15593 0.15770 0.15894 Eigenvalues --- 0.15977 0.16010 0.16021 0.16055 0.16122 Eigenvalues --- 0.16179 0.16314 0.17014 0.19044 0.21015 Eigenvalues --- 0.21857 0.22204 0.22337 0.22783 0.23579 Eigenvalues --- 0.23639 0.23986 0.24649 0.24704 0.24942 Eigenvalues --- 0.24970 0.25397 0.25768 0.26027 0.26646 Eigenvalues --- 0.27424 0.28006 0.28938 0.31401 0.32879 Eigenvalues --- 0.33507 0.33545 0.33601 0.33657 0.33826 Eigenvalues --- 0.34170 0.34386 0.34803 0.34990 0.36040 Eigenvalues --- 0.36269 0.37163 0.37579 0.37694 0.38842 Eigenvalues --- 0.38932 0.38952 0.39193 0.39800 0.40022 Eigenvalues --- 0.40992 0.42099 0.42507 0.43276 0.43860 Eigenvalues --- 0.45143 0.45284 0.46964 0.47538 0.48971 Eigenvalues --- 0.49117 0.49602 0.51074 0.52736 0.56603 Eigenvalues --- 0.56830 0.57295 0.57713 0.59075 0.65335 Eigenvalues --- 0.72599 0.80674 0.89662 Eigenvalue 1 is 6.66D-05 Eigenvector: D79 D78 D77 D71 D72 1 -0.45727 -0.43895 -0.43761 0.22833 0.22738 D14 D18 D11 D13 D12 1 -0.15106 -0.14812 0.14764 -0.14763 0.14542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.07991599D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.56299 0.34298 0.00000 3.00000 0.70444 RFO-DIIS coefs: -1.48444 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01747010 RMS(Int)= 0.00009253 Iteration 2 RMS(Cart)= 0.00017620 RMS(Int)= 0.00002052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86470 -0.00005 -0.00081 0.00069 -0.00012 2.86458 R2 2.63045 0.00001 -0.00068 0.00070 0.00002 2.63048 R3 2.78032 -0.00017 0.00284 -0.00277 0.00006 2.78038 R4 2.03374 0.00005 0.00110 -0.00139 -0.00029 2.03345 R5 2.04702 0.00010 0.00062 -0.00072 -0.00010 2.04693 R6 2.04654 -0.00005 -0.00049 0.00031 -0.00018 2.04636 R7 2.04998 0.00007 0.00078 -0.00111 -0.00032 2.04966 R8 1.79317 -0.00030 -0.00058 0.00014 -0.00044 1.79273 R9 2.58679 -0.00017 -0.00269 0.00298 0.00029 2.58708 R10 2.43195 0.00037 0.00195 -0.00241 -0.00045 2.43149 R11 2.51162 0.00004 0.00152 -0.00156 -0.00004 2.51158 R12 2.72447 -0.00024 -0.00388 0.00438 0.00051 2.72498 R13 2.58677 -0.00018 -0.00006 0.00030 0.00025 2.58702 R14 2.58482 0.00066 0.00020 -0.00116 -0.00096 2.58386 R15 2.02372 -0.00004 -0.00083 0.00101 0.00018 2.02389 R16 2.64068 -0.00005 -0.00127 0.00128 0.00000 2.64068 R17 2.26885 0.00009 0.00183 -0.00247 -0.00064 2.26820 R18 2.54011 0.00011 0.00197 -0.00257 -0.00062 2.53949 R19 1.88153 -0.00007 -0.00007 0.00040 0.00034 1.88186 R20 2.64267 0.00029 -0.00006 -0.00006 -0.00014 2.64253 R21 2.57305 0.00018 0.00053 -0.00056 -0.00002 2.57303 R22 2.61740 0.00022 0.00396 -0.00457 -0.00061 2.61679 R23 2.62192 0.00005 -0.00418 0.00438 0.00020 2.62213 R24 2.60780 -0.00007 -0.00247 0.00275 0.00028 2.60808 R25 2.61623 -0.00004 0.00315 -0.00337 -0.00022 2.61600 R26 2.02857 0.00003 0.00014 -0.00005 0.00009 2.02866 R27 2.61761 0.00036 0.00211 -0.00243 -0.00033 2.61728 R28 2.56298 0.00062 0.00447 -0.00545 -0.00098 2.56199 R29 2.61698 -0.00019 -0.00365 0.00400 0.00033 2.61731 R30 2.03010 0.00007 0.00007 0.00005 0.00012 2.03022 R31 2.02997 0.00002 0.00011 0.00001 0.00012 2.03009 R32 2.67988 0.00011 0.00134 -0.00032 0.00102 2.68090 R33 2.87596 0.00002 -0.00057 0.00024 -0.00034 2.87562 R34 2.05323 -0.00021 0.00037 -0.00056 -0.00019 2.05304 R35 2.03624 -0.00009 0.00012 0.00019 0.00031 2.03655 R36 2.73529 -0.00018 -0.00202 0.00157 -0.00045 2.73483 R37 2.03942 -0.00003 0.00063 -0.00081 -0.00019 2.03923 R38 2.04760 0.00001 0.00012 -0.00033 -0.00021 2.04739 R39 1.88358 -0.00002 -0.00118 0.00098 -0.00020 1.88338 R40 2.60100 -0.00057 -0.00421 0.00272 -0.00149 2.59951 R41 2.38920 -0.00076 -0.00262 0.00283 0.00021 2.38940 R42 2.61832 0.00083 0.00739 -0.00599 0.00140 2.61972 R43 1.89393 -0.00004 -0.00029 0.00021 -0.00008 1.89385 R44 1.88502 0.00038 0.00163 -0.00126 0.00037 1.88539 R45 1.88272 0.00026 0.00122 -0.00106 0.00015 1.88288 A1 1.88284 0.00022 0.00751 -0.00780 -0.00029 1.88255 A2 1.95509 -0.00035 -0.00651 0.00748 0.00098 1.95607 A3 1.92472 0.00002 0.00013 -0.00011 0.00002 1.92475 A4 1.91478 0.00013 -0.00014 -0.00006 -0.00020 1.91458 A5 1.94741 -0.00021 -0.00357 0.00343 -0.00014 1.94727 A6 1.83987 0.00018 0.00215 -0.00251 -0.00036 1.83951 A7 1.91183 0.00024 0.00468 -0.00560 -0.00092 1.91091 A8 1.91884 -0.00026 -0.00543 0.00717 0.00174 1.92059 A9 1.93129 0.00017 -0.00145 0.00103 -0.00041 1.93087 A10 1.90390 -0.00002 0.00066 -0.00106 -0.00041 1.90349 A11 1.89254 -0.00017 0.00049 -0.00087 -0.00038 1.89216 A12 1.90503 0.00003 0.00115 -0.00080 0.00035 1.90538 A13 1.91392 -0.00031 -0.00078 0.00183 0.00105 1.91496 A14 2.10702 0.00000 -0.00220 0.00250 0.00032 2.10734 A15 2.03416 -0.00002 0.00103 -0.00140 -0.00038 2.03379 A16 2.11992 0.00000 -0.00212 0.00219 0.00004 2.11995 A17 2.12910 0.00002 0.00108 -0.00084 0.00033 2.12943 A18 2.10488 0.00001 -0.00161 0.00196 0.00036 2.10524 A19 2.13762 -0.00003 0.00109 -0.00132 -0.00023 2.13739 A20 2.04054 0.00002 0.00052 -0.00064 -0.00013 2.04041 A21 2.08236 0.00025 0.00818 -0.00791 0.00026 2.08262 A22 2.07570 -0.00008 -0.00773 0.00765 -0.00009 2.07562 A23 2.11999 -0.00016 -0.00035 0.00082 0.00046 2.12045 A24 2.04749 0.00010 0.00234 -0.00266 -0.00033 2.04716 A25 2.14699 0.00027 0.00310 -0.00366 -0.00056 2.14643 A26 2.08870 -0.00036 -0.00543 0.00632 0.00089 2.08959 A27 2.14945 0.00007 0.00092 -0.00090 0.00001 2.14946 A28 2.09543 -0.00019 -0.00365 0.00423 0.00054 2.09597 A29 2.03828 0.00012 0.00275 -0.00335 -0.00055 2.03773 A30 2.06929 -0.00017 -0.00309 0.00372 0.00061 2.06990 A31 2.12197 0.00002 0.00014 -0.00021 -0.00002 2.12195 A32 2.08281 0.00014 0.00231 -0.00326 -0.00096 2.08184 A33 2.07021 0.00002 0.00184 -0.00233 -0.00034 2.06987 A34 2.08857 -0.00029 -0.00153 0.00207 0.00058 2.08914 A35 2.10877 0.00034 0.00288 -0.00366 -0.00082 2.10795 A36 2.08584 -0.00006 -0.00134 0.00159 0.00024 2.08609 A37 2.10706 0.00010 0.00184 -0.00225 -0.00035 2.10671 A38 2.06708 -0.00020 -0.00141 0.00202 0.00056 2.06764 A39 2.10883 0.00010 -0.00032 0.00012 -0.00022 2.10862 A40 2.07921 0.00001 0.00222 -0.00235 -0.00013 2.07909 A41 2.07692 0.00006 -0.00040 0.00063 0.00022 2.07714 A42 2.12705 -0.00007 -0.00182 0.00173 -0.00009 2.12695 A43 2.09848 -0.00020 0.00041 -0.00016 0.00025 2.09874 A44 2.02797 0.00099 0.01328 -0.01375 -0.00048 2.02749 A45 2.15588 -0.00079 -0.01374 0.01402 0.00027 2.15615 A46 2.10991 -0.00004 -0.00372 0.00419 0.00047 2.11038 A47 2.08738 -0.00007 -0.00059 0.00035 -0.00025 2.08713 A48 2.08587 0.00011 0.00431 -0.00454 -0.00023 2.08564 A49 2.08401 0.00019 0.00275 -0.00337 -0.00062 2.08339 A50 2.09004 -0.00019 -0.00743 0.00777 0.00035 2.09039 A51 2.10912 0.00000 0.00468 -0.00439 0.00028 2.10941 A52 2.07927 0.00086 -0.01228 0.01162 -0.00066 2.07861 A53 1.88012 0.00014 -0.01034 0.01087 0.00055 1.88067 A54 1.89123 -0.00014 0.01009 -0.01068 -0.00060 1.89063 A55 1.93618 0.00000 -0.00133 0.00065 -0.00067 1.93552 A56 1.93801 0.00009 0.00042 -0.00079 -0.00038 1.93763 A57 1.92176 -0.00010 -0.00136 0.00276 0.00141 1.92317 A58 1.89661 0.00001 0.00260 -0.00295 -0.00035 1.89625 A59 1.97977 -0.00026 0.00051 -0.00108 -0.00056 1.97921 A60 1.90535 -0.00014 -0.00284 0.00363 0.00079 1.90614 A61 1.91293 0.00030 0.00070 -0.00137 -0.00067 1.91226 A62 1.89219 0.00018 0.00362 -0.00418 -0.00057 1.89162 A63 1.88751 -0.00003 -0.00241 0.00359 0.00118 1.88870 A64 1.88369 -0.00004 0.00047 -0.00063 -0.00016 1.88352 A65 2.02018 0.00044 0.00932 -0.00818 0.00123 2.02141 A66 2.10271 -0.00032 0.00759 -0.00692 0.00076 2.10347 A67 2.00121 -0.00008 0.00430 -0.00262 0.00179 2.00300 A68 2.11598 0.00021 0.00254 -0.00270 -0.00016 2.11582 A69 1.95565 -0.00016 -0.00308 0.00298 -0.00010 1.95555 A70 2.21143 -0.00004 0.00064 -0.00042 0.00022 2.21165 A71 1.95497 0.00003 0.00141 -0.00184 -0.00043 1.95454 A72 2.00789 -0.00016 -0.00671 0.00331 -0.00337 2.00453 A73 2.00634 -0.00015 -0.00770 0.00496 -0.00271 2.00363 A74 1.95893 0.00000 -0.00672 0.00423 -0.00244 1.95649 D1 1.05499 -0.00004 0.00071 0.00259 0.00329 1.05828 D2 -3.13627 -0.00007 0.00107 0.00222 0.00329 -3.13298 D3 -1.03063 -0.00009 -0.00197 0.00657 0.00460 -1.02603 D4 -3.11908 0.00005 0.00149 0.00196 0.00346 -3.11563 D5 -1.02716 0.00002 0.00186 0.00160 0.00346 -1.02370 D6 1.07848 0.00000 -0.00118 0.00594 0.00476 1.08325 D7 -1.07577 0.00007 0.00021 0.00342 0.00363 -1.07214 D8 1.01615 0.00004 0.00058 0.00305 0.00363 1.01978 D9 3.12179 0.00002 -0.00246 0.00740 0.00494 3.12673 D10 -2.92965 0.00013 0.07981 -0.07564 0.00417 -2.92549 D11 1.21941 0.00034 0.08315 -0.07987 0.00327 1.22268 D12 -0.81295 0.00017 0.08271 -0.07880 0.00392 -0.80903 D13 -1.36124 -0.00015 -0.08914 0.08922 0.00008 -1.36117 D14 1.67330 -0.00008 -0.08817 0.09512 0.00694 1.68024 D15 0.72927 -0.00001 -0.08399 0.08420 0.00021 0.72948 D16 -2.51937 0.00007 -0.08302 0.09010 0.00708 -2.51230 D17 2.82832 -0.00009 -0.08706 0.08679 -0.00026 2.82806 D18 -0.42032 -0.00002 -0.08609 0.09269 0.00660 -0.41372 D19 0.06877 0.00005 0.00507 -0.01037 -0.00529 0.06348 D20 -3.07774 -0.00005 0.00658 -0.01082 -0.00425 -3.08199 D21 -0.00837 -0.00005 -0.00912 0.01033 0.00121 -0.00716 D22 3.14031 -0.00008 -0.01128 0.01241 0.00112 3.14143 D23 0.00958 0.00007 0.00187 -0.00324 -0.00137 0.00821 D24 -3.11300 0.00003 0.00178 -0.00367 -0.00189 -3.11489 D25 -3.12870 0.00004 -0.01392 0.01461 0.00068 -3.12802 D26 0.03191 -0.00001 -0.01401 0.01418 0.00016 0.03207 D27 -0.03287 -0.00000 0.00564 -0.00337 0.00227 -0.03060 D28 3.10185 0.00002 0.00772 -0.00536 0.00236 3.10421 D29 3.10539 0.00003 0.02153 -0.02131 0.00021 3.10559 D30 -0.04308 0.00006 0.02361 -0.02330 0.00030 -0.04278 D31 -2.99972 -0.00001 -0.03217 0.03149 -0.00067 -3.00039 D32 0.14537 -0.00004 -0.04883 0.05032 0.00149 0.14686 D33 3.08424 -0.00002 -0.00517 0.00939 0.00421 3.08845 D34 0.05251 -0.00009 -0.00573 0.00293 -0.00280 0.04971 D35 -0.07534 0.00003 -0.00508 0.00979 0.00470 -0.07064 D36 -3.10707 -0.00005 -0.00564 0.00333 -0.00231 -3.10938 D37 -3.12402 -0.00007 0.00073 -0.00157 -0.00084 -3.12485 D38 0.02233 0.00003 -0.00075 -0.00110 -0.00184 0.02048 D39 -0.09187 0.00003 0.00225 0.00392 0.00617 -0.08570 D40 3.05447 0.00013 0.00077 0.00439 0.00516 3.05963 D41 0.06573 0.00005 0.01832 -0.01771 0.00061 0.06634 D42 3.06159 -0.00002 0.01354 -0.01595 -0.00242 3.05917 D43 -3.06922 0.00002 0.01629 -0.01577 0.00052 -3.06870 D44 -0.07336 -0.00005 0.01151 -0.01401 -0.00251 -0.07586 D45 0.08671 0.00001 -0.02093 0.02392 0.00298 0.08969 D46 -3.05158 0.00001 -0.02166 0.02392 0.00225 -3.04933 D47 3.08147 -0.00009 -0.02619 0.02626 0.00007 3.08154 D48 -0.05682 -0.00008 -0.02693 0.02626 -0.00067 -0.05749 D49 -0.13187 0.00001 0.03894 -0.03999 -0.00105 -0.13292 D50 3.03196 -0.00003 0.03337 -0.03431 -0.00094 3.03102 D51 0.01991 0.00001 -0.00519 0.00414 -0.00105 0.01886 D52 3.13873 0.00004 0.00050 -0.00165 -0.00115 3.13757 D53 -3.12494 0.00000 -0.00445 0.00412 -0.00033 -3.12527 D54 -0.00612 0.00004 0.00124 -0.00167 -0.00043 -0.00655 D55 3.13502 -0.00005 -0.00204 0.00359 0.00156 3.13657 D56 0.03613 -0.00005 -0.00025 0.00069 0.00042 0.03655 D57 -0.00328 -0.00004 -0.00277 0.00360 0.00083 -0.00246 D58 -3.10217 -0.00005 -0.00099 0.00069 -0.00031 -3.10248 D59 3.12593 0.00004 0.00713 -0.00767 -0.00053 3.12540 D60 -0.01761 0.00002 0.00525 -0.00549 -0.00024 -0.01785 D61 0.00660 -0.00000 0.00153 -0.00195 -0.00042 0.00618 D62 -3.13694 -0.00002 -0.00035 0.00022 -0.00013 -3.13707 D63 0.00231 -0.00003 -0.00280 0.00369 0.00089 0.00320 D64 3.13503 -0.00003 -0.00190 0.00249 0.00059 3.13563 D65 -3.13727 -0.00001 -0.00086 0.00145 0.00059 -3.13668 D66 -0.00455 -0.00002 0.00004 0.00025 0.00029 -0.00426 D67 0.01198 0.00002 0.00157 -0.00194 -0.00037 0.01162 D68 -3.12434 0.00004 0.00203 -0.00431 -0.00227 -3.12661 D69 3.10761 0.00007 0.00039 0.00046 0.00084 3.10844 D70 -0.02872 0.00009 0.00086 -0.00191 -0.00107 -0.02979 D71 -2.28888 0.00003 0.11439 -0.09867 0.01572 -2.27316 D72 0.89697 0.00001 0.11582 -0.10127 0.01455 0.91152 D73 -0.01155 0.00002 0.00126 -0.00176 -0.00050 -0.01205 D74 3.12472 -0.00001 0.00076 0.00067 0.00142 3.12614 D75 3.13890 0.00003 0.00038 -0.00058 -0.00020 3.13870 D76 -0.00802 0.00000 -0.00012 0.00185 0.00173 -0.00629 D77 -2.37858 0.00056 -0.21835 0.22972 0.01139 -2.36719 D78 1.80654 0.00046 -0.21861 0.23048 0.01187 1.81841 D79 -0.27409 0.00053 -0.22731 0.24038 0.01306 -0.26103 D80 -3.13518 -0.00002 0.01435 -0.01360 0.00074 -3.13444 D81 1.03602 0.00003 0.01142 -0.01014 0.00128 1.03730 D82 -1.02375 -0.00002 0.01211 -0.01071 0.00140 -1.02235 D83 -1.06690 -0.00006 0.02052 -0.02038 0.00014 -1.06677 D84 3.10431 -0.00001 0.01759 -0.01692 0.00067 3.10498 D85 1.04453 -0.00006 0.01829 -0.01749 0.00079 1.04532 D86 1.03448 -0.00005 0.02315 -0.02278 0.00038 1.03486 D87 -1.07750 0.00000 0.02022 -0.01931 0.00091 -1.07659 D88 -3.13728 -0.00005 0.02092 -0.01988 0.00104 -3.13624 D89 1.24097 0.00026 0.04988 -0.04628 0.00358 1.24455 D90 -1.29355 0.00021 0.01147 -0.01506 -0.00357 -1.29712 D91 -2.92285 0.00004 0.04918 -0.04535 0.00381 -2.91904 D92 0.82582 -0.00001 0.01077 -0.01412 -0.00334 0.82248 D93 -0.88471 0.00007 0.05037 -0.04639 0.00395 -0.88075 D94 2.86396 0.00002 0.01196 -0.01517 -0.00319 2.86077 D95 -0.06067 0.00013 0.01139 -0.01063 0.00075 -0.05991 D96 3.06538 0.00016 0.01769 -0.01964 -0.00195 3.06343 D97 -2.60134 -0.00009 -0.02821 0.02206 -0.00615 -2.60749 D98 0.52471 -0.00006 -0.02190 0.01305 -0.00885 0.51586 D99 -3.03489 -0.00006 0.00635 -0.01035 -0.00400 -3.03889 D100 0.12467 -0.00010 -0.00092 0.00004 -0.00088 0.12380 D101 0.64301 0.00026 0.05068 -0.04525 0.00545 0.64845 D102 2.95909 -0.00006 0.02530 -0.02996 -0.00468 2.95441 D103 -2.51517 0.00030 0.05742 -0.05487 0.00256 -2.51260 D104 -0.19908 -0.00002 0.03204 -0.03959 -0.00756 -0.20664 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.093194 0.001800 NO RMS Displacement 0.017512 0.001200 NO Predicted change in Energy=-1.049800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.565087 -6.627951 2.097333 2 6 0 7.201774 -6.517775 3.468593 3 8 0 5.697948 -7.716700 2.115437 4 7 0 5.744316 -3.316718 0.640122 5 6 0 3.918360 -4.075655 2.001849 6 6 0 4.584530 -5.194867 2.266448 7 7 0 5.824551 -5.410182 1.732076 8 6 0 6.457043 -4.445590 0.943272 9 1 0 7.323324 -6.738623 1.341872 10 1 0 7.756031 -7.423274 3.683457 11 1 0 7.879229 -5.673430 3.496446 12 1 0 6.442989 -6.390978 4.233181 13 1 0 5.431278 -7.928281 1.229945 14 6 0 4.567979 -3.130964 1.127258 15 8 0 7.579120 -4.632408 0.560233 16 7 0 3.879998 -2.017922 0.821117 17 8 0 2.682759 -3.835302 2.540052 18 1 0 4.275799 -1.376922 0.169844 19 6 0 2.563547 -1.828703 1.253067 20 6 0 1.980593 -2.753828 2.102673 21 6 0 0.684551 -2.587408 2.546922 22 6 0 1.831746 -0.725298 0.837961 23 6 0 -0.035227 -1.482313 2.126148 24 6 0 0.526619 -0.551786 1.267819 25 8 0 2.452084 0.111503 -0.029793 26 1 0 -0.037498 0.298024 0.930669 27 6 0 2.459034 1.504192 0.240387 28 6 0 2.135890 2.230242 -1.057321 29 1 0 3.445866 1.776674 0.604024 30 1 0 1.732433 1.752705 0.996506 31 7 0 2.120231 3.670965 -0.921330 32 1 0 1.167592 1.911281 -1.411087 33 1 0 2.868817 1.969201 -1.811308 34 1 0 3.008375 4.104479 -0.792648 35 1 0 4.181576 -5.971285 2.884380 36 1 0 0.262724 -3.320275 3.208298 37 1 0 -1.046560 -1.348339 2.463006 38 6 0 1.074143 4.301609 -0.288665 39 7 0 0.074182 3.651573 0.131199 40 7 0 1.284964 5.666575 -0.169360 41 1 0 -0.644704 4.254782 0.482924 42 1 0 1.741300 6.090081 -0.948984 43 1 0 0.489610 6.187888 0.127975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515870 0.000000 3 O 1.391989 2.351584 0.000000 4 N 3.709636 4.513447 4.640965 0.000000 5 C 3.678111 4.346964 4.054263 2.400917 0.000000 6 C 2.450497 3.169417 2.760824 2.741803 1.329072 7 N 1.471315 2.477700 2.341585 2.362498 2.342500 8 C 2.471079 3.350496 3.556735 1.369026 2.775310 9 H 1.076054 2.141609 2.048630 3.833426 4.372727 10 H 2.136978 1.083188 2.603938 5.492968 5.363029 11 H 2.143735 1.082885 3.292435 4.274405 4.524952 12 H 2.152419 1.084632 2.607195 4.780094 4.088192 13 H 1.930995 3.183666 0.948671 4.659656 4.210402 14 C 4.142271 4.887659 4.825174 1.286691 1.441997 15 O 2.715351 3.486482 3.933234 2.259188 3.973587 16 N 5.485508 6.188053 6.120153 2.279322 2.372733 17 O 4.802849 5.336604 4.933246 3.640302 1.368993 18 H 6.043952 6.772845 6.782376 2.478005 3.281335 19 C 6.305386 6.957664 6.725821 3.564713 2.728550 20 C 6.002203 6.579799 6.200725 4.076949 2.347836 21 C 7.149043 7.666254 7.185399 5.456098 3.601320 22 C 7.670192 8.325275 8.090684 4.697105 4.115031 23 C 8.369144 8.918084 8.469770 6.243111 4.729876 24 C 8.606449 9.219225 8.876773 5.938284 4.945741 25 O 8.176901 8.873871 8.741763 4.800029 4.879531 26 H 9.639729 10.261736 9.926471 6.824965 5.993772 27 C 9.297294 9.862396 9.951444 5.847567 6.030512 28 C 10.394095 11.075869 11.031605 6.831604 7.231877 29 H 9.088303 9.545181 9.873217 5.588096 6.035472 30 H 9.736620 10.218891 10.327001 6.474663 6.305455 31 N 11.616228 12.202620 12.316694 8.024951 8.472802 32 H 10.693944 11.457382 11.209751 7.244710 7.420125 33 H 10.141544 10.894064 10.827742 6.497610 7.223710 34 H 11.669930 12.189136 12.467199 8.038182 8.692058 35 H 2.594567 3.124348 2.436623 3.811244 2.107501 36 H 7.203801 7.644748 7.075631 6.053379 3.922983 37 H 9.270663 9.786178 9.282522 7.301604 5.683428 38 C 12.461892 12.989377 13.099582 8.983989 9.138631 39 N 12.315281 12.859098 12.837507 8.998139 8.831030 40 N 13.571034 14.025039 14.276091 10.061840 10.322788 41 H 13.153756 13.657577 13.645905 9.908173 9.618985 42 H 13.939057 14.432248 14.685808 10.345881 10.806904 43 H 14.319062 14.752856 14.980466 10.872523 10.982169 6 7 8 9 10 6 C 0.000000 7 N 1.367321 0.000000 8 C 2.412160 1.397390 0.000000 9 H 3.277044 2.040425 2.483410 0.000000 10 H 4.127000 3.404562 4.250010 2.477701 0.000000 11 H 3.549220 2.721030 3.170001 2.466953 1.764116 12 H 2.958477 2.756801 3.822072 3.042287 1.758383 13 H 3.043497 2.597618 3.641910 2.237778 3.417489 14 C 2.357483 2.672006 2.308821 4.544578 5.926361 15 O 3.492148 2.248702 1.200282 2.261091 4.192226 16 N 3.560663 4.014793 3.542549 5.866233 7.241164 17 O 2.353722 3.606096 4.143353 5.603548 6.318149 18 H 4.366665 4.594169 3.843532 6.277650 7.811265 19 C 4.054919 4.867298 4.701423 6.838909 8.010488 20 C 3.572951 4.687171 4.923909 6.708366 7.593306 21 C 4.699717 5.920442 6.272655 7.921997 8.641941 22 C 5.440169 6.220134 5.936752 8.159131 9.383863 23 C 5.928313 7.065440 7.233932 9.077012 9.920884 24 C 6.246767 7.203307 7.101899 9.191171 10.262410 25 O 6.162598 6.705724 6.144400 8.516729 9.934433 26 H 7.302007 8.221283 8.042456 10.191427 11.310853 27 C 7.314373 7.833289 7.202640 9.634240 10.936753 28 C 8.495618 8.931016 8.200090 10.635137 12.134716 29 H 7.256900 7.653859 6.920899 9.385594 10.616001 30 H 7.616821 8.282116 7.793820 10.172511 11.300533 31 N 9.738464 10.160207 9.389524 11.855538 13.268326 32 H 8.700406 9.228790 8.598320 10.967800 12.509829 33 H 8.419955 8.703289 7.849371 10.276739 11.928785 34 H 9.915653 10.238841 9.381386 11.863719 13.246315 35 H 1.070998 2.083748 3.357588 3.583116 3.939991 36 H 4.804080 6.122162 6.690760 8.063543 8.556286 37 H 6.822286 8.015298 8.258730 10.018336 10.764755 38 C 10.441957 10.998575 10.344408 12.790529 14.067632 39 N 10.156871 10.851035 10.342361 12.726820 13.938493 40 N 11.609961 12.120967 11.412459 13.879284 15.101757 41 H 10.946311 11.697144 11.240249 13.604492 14.737461 42 H 12.073649 12.494682 11.696975 14.176835 15.499912 43 H 12.284484 12.866623 12.220713 14.672010 15.833701 11 12 13 14 15 11 H 0.000000 12 H 1.766476 0.000000 13 H 4.026642 3.522256 0.000000 14 C 4.800163 4.877511 4.875457 0.000000 15 O 3.129719 4.227754 3.990553 3.412158 0.000000 16 N 6.042679 6.110214 6.124210 1.343838 4.537300 17 O 5.594346 4.851546 5.101295 2.458889 5.341293 18 H 6.520043 6.807949 6.736412 2.019572 4.654301 19 C 6.933336 6.689207 6.740123 2.393629 5.787638 20 C 6.727599 6.138477 6.280433 2.790741 6.103416 21 C 7.885970 7.104240 7.265726 4.170362 7.460834 22 C 8.253702 8.055495 8.061838 3.654845 6.955210 23 C 9.059901 8.396539 8.499198 4.990525 8.387697 24 C 9.233574 8.825699 8.858317 4.796301 8.178626 25 O 8.680652 8.739710 8.666064 4.040962 7.009945 26 H 10.242854 9.881601 9.882771 5.745174 9.080708 27 C 9.565495 9.702990 9.939064 5.169029 7.998465 28 C 10.779182 10.993905 10.921847 6.279329 8.907368 29 H 9.139194 9.426774 9.925714 5.061405 7.626404 30 H 9.958930 9.949119 10.366168 5.648685 8.668550 31 N 11.832182 12.103633 12.252899 7.513616 10.046916 32 H 11.254234 11.340858 11.044050 6.590148 9.370894 33 H 10.568174 10.918019 10.666563 6.126500 8.449403 34 H 11.735802 12.133019 12.439801 7.646570 9.952648 35 H 3.759785 2.666345 2.851095 3.362174 4.328690 36 H 7.976937 6.976767 7.201497 4.785581 7.890728 37 H 9.972168 9.200819 9.315496 6.040284 9.423800 38 C 12.654551 12.790739 13.071381 8.333959 11.083863 39 N 12.617422 12.579379 12.806199 8.196899 11.186264 40 N 13.620506 13.833733 14.281809 9.479245 12.092053 41 H 13.427887 13.327867 13.634611 9.062918 12.108650 42 H 13.993435 14.308653 14.658722 9.865524 12.301611 43 H 14.375115 14.509421 14.996688 10.221187 12.943215 16 17 18 19 20 16 N 0.000000 17 O 2.773263 0.000000 18 H 0.995839 3.768195 0.000000 19 C 1.398367 2.386835 2.075882 0.000000 20 C 2.406592 1.361588 3.301465 1.384746 0.000000 21 C 3.676086 2.355870 4.473572 2.404230 1.380137 22 C 2.422085 3.646020 2.616178 1.387569 2.395117 23 C 4.161607 3.618746 4.735312 2.763310 2.383450 24 C 3.687038 4.129043 3.992837 2.404124 2.767673 25 O 2.701377 4.715356 2.362457 2.328638 3.602755 26 H 4.552185 5.203297 4.689225 3.375255 3.841886 27 C 3.842093 5.817964 3.406821 3.484915 4.672018 28 C 4.961587 7.073258 4.369986 4.689970 5.903443 29 H 3.825515 5.985384 3.289753 3.768089 4.991837 30 H 4.342860 5.874647 4.116631 3.685520 4.646938 31 N 6.204543 8.285026 5.596276 5.930505 7.102258 32 H 5.270533 7.136557 4.792971 4.799363 5.896671 33 H 4.883575 7.256804 4.135349 4.889546 6.198000 34 H 6.391226 8.617020 5.707760 6.291699 7.515025 35 H 4.469573 2.632003 5.337204 4.737107 3.975855 36 H 4.525420 2.562884 5.395701 3.367714 2.119986 37 H 5.235945 4.483162 5.795422 3.837652 3.356917 38 C 7.002922 8.763481 6.535025 6.494304 7.504622 39 N 6.863192 8.286166 6.552927 6.122822 6.967803 40 N 8.171092 9.978998 7.659700 7.735455 8.749241 41 H 7.741714 8.986281 7.485016 6.920606 7.657440 42 H 8.570123 10.562809 7.964396 8.260282 9.358665 43 H 8.905645 10.540036 8.459512 8.356601 9.277756 21 22 23 24 25 21 C 0.000000 22 C 2.775619 0.000000 23 C 1.384329 2.391252 0.000000 24 C 2.409316 1.385006 1.385020 0.000000 25 O 4.128893 1.355748 3.657191 2.414780 0.000000 26 H 3.385166 2.133040 2.144475 1.074279 2.674938 27 C 5.020965 2.391906 4.323962 3.002814 1.418671 28 C 6.189241 3.524175 5.350821 3.966826 2.375888 29 H 5.517693 2.986633 5.005584 3.792671 2.040128 30 H 4.726355 2.485055 3.855652 2.615009 2.065122 31 N 7.297753 4.743992 6.363128 5.016333 3.684391 32 H 6.011437 3.528578 5.047304 3.695143 2.607123 33 H 6.672922 3.918478 5.987485 4.617607 2.607394 34 H 7.831619 5.231643 6.999652 5.664401 4.103080 35 H 4.877877 6.101632 6.205418 6.733717 6.963035 36 H 1.073521 3.848926 2.153585 3.391110 5.201503 37 H 2.130512 3.363569 1.074345 2.130226 4.537146 38 C 7.459953 5.207019 6.365200 5.126194 4.418452 39 N 6.718122 4.769229 5.508954 4.377766 4.267602 40 N 8.710162 6.493821 7.623572 6.427175 5.678069 41 H 7.269290 5.573155 5.998825 5.009107 5.198051 42 H 9.414717 7.046328 8.363828 7.106621 6.090444 43 H 9.104677 7.077963 7.943559 6.835482 6.387382 26 27 28 29 30 26 H 0.000000 27 C 2.857272 0.000000 28 C 3.522667 1.521715 0.000000 29 H 3.798280 1.086424 2.163753 0.000000 30 H 2.291961 1.077694 2.146863 1.757974 0.000000 31 N 4.411624 2.481790 1.447212 2.769901 2.740111 32 H 3.088472 2.135628 1.079114 3.044556 2.478042 33 H 4.331043 2.143270 1.083431 2.490759 3.036785 34 H 5.170712 2.851391 2.084238 2.749685 3.218687 35 H 7.805243 8.114223 9.326676 8.110004 8.320000 36 H 4.286002 6.075175 7.246550 6.549315 5.726010 37 H 2.465111 5.036483 5.943646 5.779569 4.414736 38 C 4.330267 3.165969 2.451265 3.577326 2.929491 39 N 3.449335 3.211026 2.771895 3.886780 2.665380 40 N 5.637402 4.344164 3.649785 4.516519 4.108266 41 H 4.028040 4.154246 3.768663 4.784188 3.489260 42 H 6.343905 4.791672 3.881468 4.891100 4.753718 43 H 5.967634 5.082153 4.447260 5.331499 4.687196 31 32 33 34 35 31 N 0.000000 32 H 2.060066 0.000000 33 H 2.061176 1.748627 0.000000 34 H 0.996642 2.929346 2.369928 0.000000 35 H 10.569086 9.469423 9.317948 10.789716 0.000000 36 H 8.329562 7.037519 7.743818 8.869788 4.742381 37 H 6.831962 5.525955 6.678773 7.534919 6.991609 38 C 1.375601 2.642391 3.313522 2.008511 11.191814 39 N 2.300980 2.569593 3.796537 3.109358 10.818969 40 N 2.290324 3.957005 4.344555 2.408065 12.375600 41 H 3.155572 3.516204 4.778307 3.872294 11.559949 42 H 2.448769 4.243235 4.358503 2.360622 12.888994 43 H 3.177242 4.595404 5.217161 3.395927 13.002841 36 37 38 39 40 36 H 0.000000 37 H 2.481575 0.000000 38 C 8.424978 6.632570 0.000000 39 N 7.623041 5.629610 1.264418 0.000000 40 N 9.654895 7.846933 1.386294 2.369928 0.000000 41 H 8.101393 5.956272 1.884669 1.002182 2.478356 42 H 10.393458 8.645457 2.019840 3.145218 0.997704 43 H 9.997251 8.037842 2.018246 2.570113 0.996375 41 42 43 41 H 0.000000 42 H 3.333421 0.000000 43 H 2.269263 1.654127 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.860857 -0.597432 0.043975 2 6 0 -6.337347 -0.561520 1.482561 3 8 0 -6.411770 0.497515 -0.615736 4 7 0 -2.320143 -1.662869 -0.255341 5 6 0 -2.423888 0.711857 0.082761 6 6 0 -3.751207 0.647744 0.106057 7 7 0 -4.393613 -0.548623 -0.053904 8 6 0 -3.684978 -1.745583 -0.187395 9 1 0 -6.147500 -1.524627 -0.420823 10 1 0 -7.418354 -0.625787 1.506874 11 1 0 -5.920971 -1.396383 2.032357 12 1 0 -6.038364 0.364750 1.961162 13 1 0 -6.291580 0.400938 -1.551794 14 6 0 -1.722690 -0.530459 -0.127777 15 8 0 -4.279968 -2.786620 -0.241294 16 7 0 -0.382238 -0.464384 -0.196495 17 8 0 -1.762605 1.897847 0.256759 18 1 0 0.125937 -1.295293 -0.403962 19 6 0 0.293458 0.759343 -0.159643 20 6 0 -0.416079 1.928566 0.057144 21 6 0 0.228040 3.148328 0.102645 22 6 0 1.667921 0.817216 -0.340889 23 6 0 1.599647 3.193122 -0.079172 24 6 0 2.325280 2.035842 -0.308169 25 8 0 2.287651 -0.361583 -0.594702 26 1 0 3.387663 2.073159 -0.463170 27 6 0 3.434957 -0.714615 0.161396 28 6 0 4.477416 -1.259315 -0.804108 29 1 0 3.146108 -1.468146 0.888771 30 1 0 3.826392 0.140374 0.687891 31 7 0 5.704173 -1.668625 -0.154526 32 1 0 4.715538 -0.501331 -1.534343 33 1 0 4.071810 -2.114444 -1.331422 34 1 0 5.648005 -2.497192 0.396489 35 1 0 -4.366535 1.515268 0.231802 36 1 0 -0.349883 4.036116 0.276667 37 1 0 2.107841 4.139243 -0.050706 38 6 0 6.597572 -0.729620 0.306326 39 7 0 6.404665 0.505944 0.119457 40 7 0 7.658843 -1.309644 0.983885 41 1 0 7.182717 1.057862 0.426686 42 1 0 7.977421 -2.174678 0.602260 43 1 0 8.412028 -0.690526 1.189240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5627994 0.0806540 0.0723569 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2136.9336658095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.95D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000846 0.000062 0.000085 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64558961 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0014 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 -0.000172227 0.000364636 -0.000403877 2 6 -0.000120180 -0.000066753 -0.000227577 3 8 -0.000341763 -0.000108261 0.000170989 4 7 0.000526375 -0.000250489 -0.000389999 5 6 0.000112592 0.000384690 0.000077505 6 6 -0.001110671 -0.000015598 0.000223485 7 7 0.001535991 -0.000424969 0.000177551 8 6 -0.000811106 0.001048901 0.000245436 9 1 0.000017520 -0.000223852 -0.000170856 10 1 0.000093816 -0.000074184 0.000226119 11 1 -0.000053678 0.000059319 -0.000248568 12 1 -0.000024686 0.000042652 0.000254758 13 1 0.000447747 0.000017842 -0.000059020 14 6 -0.000779439 -0.000768320 0.000553632 15 8 0.000555452 -0.000542802 -0.000089173 16 7 0.000192251 0.000570965 -0.000100856 17 8 0.000189707 -0.000280038 -0.000024221 18 1 0.000034433 -0.000400043 0.000012762 19 6 -0.000575385 0.000440326 -0.000103188 20 6 -0.000096222 0.000010556 0.000131628 21 6 0.000244103 -0.000153901 -0.000031452 22 6 0.000350353 -0.001407467 -0.000123146 23 6 -0.000175713 0.000337691 -0.000190183 24 6 -0.000303138 -0.000128128 0.000435855 25 8 0.000547468 0.001543558 0.000395003 26 1 0.000107259 0.000030991 -0.000132528 27 6 -0.000465393 0.000100065 -0.000125408 28 6 -0.000361469 0.000099153 -0.000200305 29 1 -0.000039433 -0.000149499 -0.000299216 30 1 0.000148136 -0.000007299 0.000034851 31 7 0.000374120 -0.000158915 0.000246039 32 1 0.000006467 -0.000207316 0.000048363 33 1 0.000067604 0.000225819 -0.000142417 34 1 -0.000136797 0.000317097 -0.000174753 35 1 -0.000015973 0.000070506 -0.000103037 36 1 -0.000033280 0.000046757 0.000016517 37 1 -0.000037814 -0.000089914 0.000029221 38 6 -0.000389944 -0.001667183 0.000712775 39 7 0.000513279 0.000757040 -0.000527813 40 7 0.000314816 0.000330627 0.000053802 41 1 -0.000036768 -0.000050578 0.000025558 42 1 -0.000076226 0.000226616 -0.000342809 43 1 -0.000222183 0.000149703 0.000138558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667183 RMS 0.000416442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511157 RMS 0.000268048 Search for a local minimum. Step number 31 out of a maximum of 233 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 22 23 24 25 26 27 28 29 30 31 DE= -1.05D-05 DEPred=-1.05D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 5.0454D+00 1.2952D-01 Trust test= 1.00D+00 RLast= 4.32D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00000 0.00265 0.00273 0.00530 0.00752 Eigenvalues --- 0.00865 0.00908 0.00990 0.01199 0.01227 Eigenvalues --- 0.01306 0.01441 0.01510 0.01633 0.01673 Eigenvalues --- 0.01875 0.01903 0.02003 0.02077 0.02114 Eigenvalues --- 0.02161 0.02290 0.02334 0.02402 0.02451 Eigenvalues --- 0.02573 0.02664 0.02729 0.02985 0.03163 Eigenvalues --- 0.04274 0.04789 0.05344 0.05441 0.05491 Eigenvalues --- 0.05589 0.05737 0.05796 0.06057 0.08431 Eigenvalues --- 0.08658 0.09571 0.11378 0.13242 0.14005 Eigenvalues --- 0.14141 0.14720 0.15501 0.15776 0.15886 Eigenvalues --- 0.15985 0.16013 0.16020 0.16054 0.16109 Eigenvalues --- 0.16197 0.16347 0.17335 0.19119 0.20909 Eigenvalues --- 0.21936 0.22204 0.22340 0.22677 0.23589 Eigenvalues --- 0.23731 0.23932 0.24521 0.24697 0.24915 Eigenvalues --- 0.24981 0.25416 0.25804 0.25914 0.26190 Eigenvalues --- 0.27105 0.28020 0.28952 0.31411 0.32883 Eigenvalues --- 0.33520 0.33547 0.33603 0.33690 0.33845 Eigenvalues --- 0.34251 0.34397 0.34735 0.34899 0.35944 Eigenvalues --- 0.36240 0.37170 0.37495 0.37759 0.38858 Eigenvalues --- 0.38932 0.38951 0.39151 0.39740 0.40265 Eigenvalues --- 0.41106 0.42159 0.42455 0.43321 0.43916 Eigenvalues --- 0.45105 0.45183 0.46974 0.47449 0.48922 Eigenvalues --- 0.49218 0.49880 0.51656 0.54485 0.56625 Eigenvalues --- 0.56853 0.57460 0.58019 0.59847 0.66229 Eigenvalues --- 0.73441 0.85088 1.41770 Eigenvalue 1 is 4.99D-06 Eigenvector: D79 D78 D77 D71 D72 1 0.43019 0.41400 0.41306 -0.26555 -0.26341 D14 D18 D11 D16 D13 1 0.16043 0.15797 -0.15391 0.15353 0.15248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.44936371D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.89834 -1.91918 2.02084 -2.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.24669851 RMS(Int)= 0.02462264 Iteration 2 RMS(Cart)= 0.11096817 RMS(Int)= 0.00423920 Iteration 3 RMS(Cart)= 0.00857538 RMS(Int)= 0.00014902 Iteration 4 RMS(Cart)= 0.00003948 RMS(Int)= 0.00014813 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86458 -0.00004 0.00086 0.00121 0.00207 2.86664 R2 2.63048 0.00001 0.00074 0.00230 0.00304 2.63352 R3 2.78038 -0.00020 -0.00211 -0.00333 -0.00545 2.77494 R4 2.03345 0.00016 -0.00113 -0.00138 -0.00251 2.03094 R5 2.04693 0.00015 -0.00071 -0.00056 -0.00127 2.04566 R6 2.04636 0.00001 0.00043 0.00065 0.00108 2.04744 R7 2.04966 0.00020 -0.00086 -0.00085 -0.00171 2.04794 R8 1.79273 -0.00007 0.00065 0.00065 0.00130 1.79402 R9 2.58708 -0.00019 0.00210 0.00175 0.00388 2.59096 R10 2.43149 0.00065 -0.00180 -0.00187 -0.00370 2.42779 R11 2.51158 0.00007 -0.00132 -0.00172 -0.00308 2.50851 R12 2.72498 -0.00037 0.00350 0.00358 0.00696 2.73194 R13 2.58702 -0.00028 0.00029 -0.00027 -0.00012 2.58690 R14 2.58386 0.00107 -0.00121 -0.00044 -0.00162 2.58225 R15 2.02389 -0.00010 0.00078 0.00096 0.00174 2.02563 R16 2.64068 -0.00004 0.00100 0.00174 0.00281 2.64349 R17 2.26820 0.00063 -0.00156 -0.00178 -0.00333 2.26487 R18 2.53949 0.00049 -0.00213 -0.00241 -0.00443 2.53506 R19 1.88186 -0.00025 0.00021 0.00002 0.00023 1.88209 R20 2.64253 0.00035 -0.00020 0.00087 0.00081 2.64334 R21 2.57303 0.00022 -0.00059 -0.00030 -0.00099 2.57204 R22 2.61679 0.00044 -0.00357 -0.00408 -0.00769 2.60910 R23 2.62213 0.00014 0.00357 0.00436 0.00790 2.63003 R24 2.60808 -0.00012 0.00212 0.00246 0.00453 2.61261 R25 2.61600 0.00001 -0.00258 -0.00324 -0.00579 2.61021 R26 2.02866 -0.00001 -0.00010 -0.00011 -0.00020 2.02846 R27 2.61728 0.00035 -0.00198 -0.00156 -0.00349 2.61379 R28 2.56199 0.00114 -0.00501 -0.00495 -0.00996 2.55204 R29 2.61731 -0.00027 0.00310 0.00339 0.00657 2.62388 R30 2.03022 0.00003 -0.00008 0.00008 -0.00001 2.03021 R31 2.03009 0.00001 0.00021 -0.00009 0.00012 2.03022 R32 2.68090 -0.00014 -0.00152 -0.00153 -0.00305 2.67785 R33 2.87562 0.00014 0.00001 0.00069 0.00069 2.87632 R34 2.05304 -0.00017 -0.00019 -0.00077 -0.00096 2.05208 R35 2.03655 -0.00008 0.00009 -0.00047 -0.00038 2.03617 R36 2.73483 -0.00009 0.00121 0.00209 0.00330 2.73813 R37 2.03923 0.00004 -0.00048 -0.00038 -0.00087 2.03836 R38 2.04739 0.00009 -0.00021 -0.00044 -0.00066 2.04673 R39 1.88338 -0.00001 0.00076 0.00083 0.00159 1.88497 R40 2.59951 -0.00017 0.00292 0.00334 0.00626 2.60577 R41 2.38940 -0.00091 0.00289 0.00281 0.00570 2.39510 R42 2.61972 0.00069 -0.00588 -0.00525 -0.01113 2.60858 R43 1.89385 0.00000 0.00025 0.00022 0.00046 1.89431 R44 1.88539 0.00033 -0.00136 -0.00133 -0.00268 1.88270 R45 1.88288 0.00030 -0.00102 -0.00120 -0.00222 1.88066 A1 1.88255 0.00020 -0.00555 -0.00471 -0.01025 1.87230 A2 1.95607 -0.00054 0.00571 0.00457 0.01028 1.96635 A3 1.92475 0.00007 0.00025 -0.00057 -0.00031 1.92443 A4 1.91458 0.00025 -0.00041 0.00056 0.00018 1.91477 A5 1.94727 -0.00023 0.00343 0.00267 0.00610 1.95337 A6 1.83951 0.00022 -0.00312 -0.00225 -0.00537 1.83415 A7 1.91091 0.00033 -0.00459 -0.00376 -0.00834 1.90257 A8 1.92059 -0.00048 0.00555 0.00583 0.01138 1.93197 A9 1.93087 0.00026 0.00042 0.00092 0.00132 1.93219 A10 1.90349 0.00005 -0.00025 -0.00070 -0.00092 1.90257 A11 1.89216 -0.00020 -0.00018 -0.00071 -0.00090 1.89126 A12 1.90538 0.00005 -0.00103 -0.00171 -0.00278 1.90260 A13 1.91496 -0.00051 0.00218 0.00265 0.00483 1.91980 A14 2.10734 -0.00001 0.00172 0.00176 0.00334 2.11068 A15 2.03379 0.00006 -0.00082 -0.00087 -0.00164 2.03215 A16 2.11995 -0.00002 0.00169 0.00228 0.00432 2.12427 A17 2.12943 -0.00004 -0.00089 -0.00149 -0.00324 2.12619 A18 2.10524 -0.00004 0.00110 0.00122 0.00223 2.10748 A19 2.13739 -0.00002 -0.00060 -0.00039 -0.00095 2.13645 A20 2.04041 0.00006 -0.00048 -0.00089 -0.00133 2.03908 A21 2.08262 0.00020 -0.00661 -0.00943 -0.01605 2.06657 A22 2.07562 0.00003 0.00584 0.00939 0.01525 2.09086 A23 2.12045 -0.00023 0.00087 0.00071 0.00159 2.12204 A24 2.04716 0.00016 -0.00202 -0.00201 -0.00402 2.04314 A25 2.14643 0.00043 -0.00311 -0.00449 -0.00760 2.13883 A26 2.08959 -0.00058 0.00513 0.00649 0.01161 2.10120 A27 2.14946 0.00006 -0.00077 -0.00041 -0.00112 2.14834 A28 2.09597 -0.00030 0.00332 0.00294 0.00661 2.10258 A29 2.03773 0.00024 -0.00254 -0.00260 -0.00563 2.03210 A30 2.06990 -0.00022 0.00340 0.00207 0.00567 2.07557 A31 2.12195 -0.00003 -0.00012 -0.00008 -0.00058 2.12137 A32 2.08184 0.00024 -0.00239 -0.00192 -0.00411 2.07773 A33 2.06987 0.00008 -0.00159 -0.00181 -0.00468 2.06519 A34 2.08914 -0.00047 0.00166 0.00102 0.00234 2.09148 A35 2.10795 0.00060 -0.00264 -0.00213 -0.00444 2.10351 A36 2.08609 -0.00012 0.00098 0.00111 0.00210 2.08818 A37 2.10671 0.00022 -0.00187 -0.00194 -0.00440 2.10232 A38 2.06764 -0.00032 0.00146 0.00102 0.00293 2.07057 A39 2.10862 0.00010 0.00030 0.00084 0.00125 2.10986 A40 2.07909 0.00007 -0.00200 -0.00243 -0.00455 2.07453 A41 2.07714 0.00002 0.00028 0.00067 0.00101 2.07815 A42 2.12695 -0.00009 0.00173 0.00176 0.00355 2.13050 A43 2.09874 -0.00026 0.00009 -0.00079 -0.00079 2.09795 A44 2.02749 0.00151 -0.01285 -0.01201 -0.02481 2.00268 A45 2.15615 -0.00125 0.01264 0.01291 0.02560 2.18175 A46 2.11038 -0.00014 0.00342 0.00360 0.00703 2.11741 A47 2.08713 -0.00002 0.00064 0.00059 0.00122 2.08835 A48 2.08564 0.00016 -0.00407 -0.00420 -0.00828 2.07736 A49 2.08339 0.00035 -0.00279 -0.00234 -0.00511 2.07828 A50 2.09039 -0.00034 0.00684 0.00734 0.01416 2.10455 A51 2.10941 -0.00001 -0.00404 -0.00499 -0.00905 2.10036 A52 2.07861 0.00059 0.01029 0.01619 0.02647 2.10508 A53 1.88067 0.00015 0.00763 0.01050 0.01808 1.89875 A54 1.89063 -0.00012 -0.00666 -0.00961 -0.01626 1.87437 A55 1.93552 -0.00002 0.00058 0.00188 0.00232 1.93784 A56 1.93763 0.00008 -0.00077 -0.00103 -0.00174 1.93589 A57 1.92317 -0.00016 0.00121 0.00070 0.00181 1.92498 A58 1.89625 0.00007 -0.00205 -0.00255 -0.00461 1.89164 A59 1.97921 -0.00019 -0.00042 0.00114 0.00071 1.97992 A60 1.90614 -0.00023 0.00315 0.00378 0.00694 1.91308 A61 1.91226 0.00036 -0.00177 -0.00253 -0.00430 1.90796 A62 1.89162 0.00023 -0.00325 -0.00340 -0.00665 1.88497 A63 1.88870 -0.00014 0.00295 0.00181 0.00477 1.89346 A64 1.88352 -0.00002 -0.00071 -0.00094 -0.00164 1.88188 A65 2.02141 0.00047 -0.00784 -0.00710 -0.01531 2.00610 A66 2.10347 -0.00034 -0.00545 -0.00336 -0.00919 2.09428 A67 2.00300 -0.00012 -0.00174 -0.00172 -0.00396 1.99904 A68 2.11582 0.00023 -0.00230 -0.00087 -0.00318 2.11264 A69 1.95555 -0.00004 0.00277 0.00194 0.00471 1.96026 A70 2.21165 -0.00019 -0.00054 -0.00113 -0.00168 2.20997 A71 1.95454 0.00013 -0.00120 -0.00072 -0.00192 1.95263 A72 2.00453 0.00004 0.00346 0.00455 0.00792 2.01245 A73 2.00363 -0.00005 0.00422 0.00555 0.00969 2.01332 A74 1.95649 -0.00007 0.00334 0.00444 0.00767 1.96416 D1 1.05828 -0.00004 0.00186 -0.00378 -0.00190 1.05639 D2 -3.13298 -0.00007 0.00212 -0.00339 -0.00127 -3.13425 D3 -1.02603 -0.00015 0.00473 -0.00111 0.00364 -1.02238 D4 -3.11563 0.00008 0.00120 -0.00340 -0.00220 -3.11783 D5 -1.02370 0.00005 0.00146 -0.00300 -0.00157 -1.02528 D6 1.08325 -0.00003 0.00407 -0.00072 0.00334 1.08659 D7 -1.07214 0.00007 0.00103 -0.00372 -0.00268 -1.07482 D8 1.01978 0.00003 0.00129 -0.00332 -0.00205 1.01773 D9 3.12673 -0.00005 0.00390 -0.00104 0.00286 3.12959 D10 -2.92549 0.00004 -0.06893 -0.07106 -0.13998 -3.06546 D11 1.22268 0.00042 -0.07218 -0.07404 -0.14623 1.07645 D12 -0.80903 0.00012 -0.07015 -0.07322 -0.14338 -0.95240 D13 -1.36117 -0.00011 0.06544 0.07966 0.14510 -1.21606 D14 1.68024 -0.00009 0.06723 0.08714 0.15435 1.83459 D15 0.72948 -0.00003 0.06187 0.07707 0.13896 0.86844 D16 -2.51230 -0.00001 0.06367 0.08455 0.14821 -2.36409 D17 2.82806 -0.00004 0.06394 0.07924 0.14320 2.97126 D18 -0.41372 -0.00002 0.06573 0.08672 0.15244 -0.26127 D19 0.06348 0.00011 -0.00822 -0.00801 -0.01624 0.04724 D20 -3.08199 -0.00004 -0.00773 -0.01004 -0.01781 -3.09980 D21 -0.00716 -0.00007 0.01019 0.00463 0.01484 0.00769 D22 3.14143 -0.00012 0.00933 0.01865 0.02809 -3.11367 D23 0.00821 0.00011 -0.00217 -0.00521 -0.00737 0.00084 D24 -3.11489 0.00006 -0.00341 -0.00141 -0.00487 -3.11976 D25 -3.12802 0.00005 0.01278 0.00993 0.02278 -3.10524 D26 0.03207 0.00000 0.01153 0.01372 0.02528 0.05735 D27 -0.03060 -0.00004 -0.00490 0.00213 -0.00276 -0.03336 D28 3.10421 0.00001 -0.00404 -0.01143 -0.01546 3.08875 D29 3.10559 0.00002 -0.01992 -0.01308 -0.03292 3.07267 D30 -0.04278 0.00007 -0.01907 -0.02664 -0.04562 -0.08840 D31 -3.00039 0.00001 0.02500 0.03571 0.06062 -2.93977 D32 0.14686 -0.00006 0.04076 0.05167 0.09238 0.23925 D33 3.08845 -0.00004 0.00598 0.01001 0.01588 3.10433 D34 0.04971 -0.00008 0.00384 0.00184 0.00567 0.05538 D35 -0.07064 0.00000 0.00715 0.00643 0.01351 -0.05713 D36 -3.10938 -0.00004 0.00501 -0.00174 0.00331 -3.10608 D37 -3.12485 -0.00008 -0.00005 -0.00211 -0.00230 -3.12715 D38 0.02048 0.00007 -0.00050 -0.00013 -0.00072 0.01977 D39 -0.08570 -0.00003 0.00132 0.00494 0.00624 -0.07946 D40 3.05963 0.00012 0.00086 0.00693 0.00782 3.06745 D41 0.06634 0.00006 -0.01736 -0.02425 -0.04162 0.02472 D42 3.05917 0.00000 -0.01028 -0.02385 -0.03412 3.02505 D43 -3.06870 0.00002 -0.01817 -0.01111 -0.02924 -3.09794 D44 -0.07586 -0.00005 -0.01109 -0.01072 -0.02174 -0.09761 D45 0.08969 -0.00003 0.01924 0.02249 0.04178 0.13148 D46 -3.04933 0.00000 0.01995 0.02484 0.04485 -3.00449 D47 3.08154 -0.00013 0.02687 0.02322 0.05010 3.13164 D48 -0.05749 -0.00010 0.02758 0.02558 0.05317 -0.00432 D49 -0.13292 -0.00001 -0.03225 -0.03929 -0.07146 -0.20438 D50 3.03102 -0.00005 -0.02680 -0.03546 -0.06217 2.96884 D51 0.01886 0.00003 0.00325 0.00336 0.00663 0.02549 D52 3.13757 0.00008 -0.00232 -0.00056 -0.00284 3.13473 D53 -3.12527 -0.00000 0.00254 0.00104 0.00359 -3.12168 D54 -0.00655 0.00004 -0.00303 -0.00289 -0.00589 -0.01244 D55 3.13657 -0.00008 0.00369 0.00226 0.00592 -3.14069 D56 0.03655 -0.00007 0.00634 -0.00103 0.00529 0.04185 D57 -0.00246 -0.00004 0.00439 0.00461 0.00898 0.00652 D58 -3.10248 -0.00004 0.00705 0.00132 0.00835 -3.09413 D59 3.12540 0.00005 -0.00636 -0.00575 -0.01214 3.11326 D60 -0.01785 0.00003 -0.00453 -0.00398 -0.00855 -0.02640 D61 0.00618 0.00000 -0.00087 -0.00188 -0.00275 0.00343 D62 -3.13707 -0.00002 0.00096 -0.00011 0.00085 -3.13622 D63 0.00320 -0.00004 0.00346 0.00501 0.00846 0.01166 D64 3.13563 -0.00003 0.00278 0.00295 0.00571 3.14134 D65 -3.13668 -0.00002 0.00158 0.00318 0.00475 -3.13193 D66 -0.00426 -0.00001 0.00090 0.00113 0.00201 -0.00225 D67 0.01162 0.00001 -0.00190 -0.00159 -0.00349 0.00813 D68 -3.12661 0.00002 -0.00509 -0.00435 -0.00949 -3.13610 D69 3.10844 0.00007 -0.00543 0.00130 -0.00412 3.10432 D70 -0.02979 0.00009 -0.00862 -0.00146 -0.01012 -0.03991 D71 -2.27316 -0.00024 -0.12101 -0.12672 -0.24773 -2.52089 D72 0.91152 -0.00026 -0.11789 -0.12973 -0.24761 0.66390 D73 -0.01205 0.00004 -0.00208 -0.00329 -0.00536 -0.01741 D74 3.12614 0.00002 0.00119 -0.00047 0.00067 3.12681 D75 3.13870 0.00002 -0.00143 -0.00126 -0.00268 3.13603 D76 -0.00629 0.00000 0.00185 0.00155 0.00335 -0.00294 D77 -2.36719 0.00053 0.15412 0.22817 0.38221 -1.98497 D78 1.81841 0.00042 0.15444 0.22883 0.38333 2.20174 D79 -0.26103 0.00041 0.16076 0.23681 0.39758 0.13655 D80 -3.13444 -0.00002 -0.01902 -0.01829 -0.03728 3.11147 D81 1.03730 -0.00003 -0.01684 -0.01740 -0.03421 1.00309 D82 -1.02235 -0.00008 -0.01680 -0.01701 -0.03378 -1.05613 D83 -1.06677 -0.00003 -0.02289 -0.02413 -0.04702 -1.11378 D84 3.10498 -0.00003 -0.02071 -0.02325 -0.04396 3.06102 D85 1.04532 -0.00008 -0.02067 -0.02286 -0.04352 1.00180 D86 1.03486 0.00001 -0.02516 -0.02754 -0.05273 0.98212 D87 -1.07659 0.00000 -0.02298 -0.02666 -0.04967 -1.12626 D88 -3.13624 -0.00005 -0.02294 -0.02627 -0.04924 3.09771 D89 1.24455 0.00026 -0.03872 -0.03950 -0.07811 1.16643 D90 -1.29712 0.00026 -0.01212 -0.01773 -0.02995 -1.32707 D91 -2.91904 0.00001 -0.03730 -0.03637 -0.07356 -2.99260 D92 0.82248 0.00001 -0.01070 -0.01459 -0.02540 0.79708 D93 -0.88075 0.00003 -0.03829 -0.03833 -0.07652 -0.95727 D94 2.86077 0.00003 -0.01169 -0.01655 -0.02835 2.83241 D95 -0.05991 0.00006 -0.01239 -0.01372 -0.02614 -0.08605 D96 3.06343 0.00022 -0.01634 -0.01660 -0.03297 3.03046 D97 -2.60749 -0.00013 0.01588 0.00956 0.02548 -2.58201 D98 0.51586 0.00002 0.01193 0.00669 0.01865 0.53451 D99 -3.03889 0.00008 -0.00332 -0.00339 -0.00669 -3.04559 D100 0.12380 -0.00010 0.00123 -0.00009 0.00112 0.12491 D101 0.64845 0.00011 -0.03994 -0.03860 -0.07857 0.56988 D102 2.95441 -0.00002 -0.02648 -0.02134 -0.04779 2.90663 D103 -2.51260 0.00028 -0.04417 -0.04167 -0.08588 -2.59848 D104 -0.20664 0.00015 -0.03072 -0.02441 -0.05509 -0.26173 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 1.080135 0.001800 NO RMS Displacement 0.299464 0.001200 NO Predicted change in Energy=-2.478876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.475123 -6.742862 2.032057 2 6 0 6.880601 -6.880014 3.487376 3 8 0 5.575701 -7.770520 1.754433 4 7 0 5.943601 -3.272785 0.816476 5 6 0 4.020935 -4.018980 2.047387 6 6 0 4.609964 -5.191438 2.248620 7 7 0 5.851636 -5.446253 1.738178 8 6 0 6.573757 -4.468750 1.045442 9 1 0 7.342111 -6.786417 1.398437 10 1 0 7.353292 -7.843009 3.632458 11 1 0 7.578058 -6.099022 3.765733 12 1 0 6.012545 -6.824957 4.133834 13 1 0 5.347264 -7.761907 0.833010 14 6 0 4.761911 -3.051600 1.269491 15 8 0 7.691040 -4.690587 0.672731 16 7 0 4.141359 -1.890274 1.012884 17 8 0 2.796012 -3.727475 2.584557 18 1 0 4.602950 -1.212013 0.448232 19 6 0 2.807136 -1.677788 1.375282 20 6 0 2.147904 -2.613170 2.147773 21 6 0 0.831797 -2.421426 2.525257 22 6 0 2.135004 -0.532875 0.957690 23 6 0 0.180035 -1.275587 2.112765 24 6 0 0.816028 -0.328910 1.320778 25 8 0 2.854538 0.285895 0.160393 26 1 0 0.289838 0.550250 0.997636 27 6 0 2.705070 1.692348 0.247565 28 6 0 2.093257 2.201704 -1.049730 29 1 0 3.693385 2.114856 0.402254 30 1 0 2.084421 1.964040 1.085401 31 7 0 1.858600 3.631529 -1.053949 32 1 0 1.149744 1.708549 -1.223158 33 1 0 2.750827 1.959145 -1.875463 34 1 0 2.682778 4.193098 -1.035420 35 1 0 4.139200 -5.984680 2.794654 36 1 0 0.349105 -3.165196 3.130264 37 1 0 -0.842871 -1.113784 2.398580 38 6 0 0.791789 4.157056 -0.355996 39 7 0 -0.048667 3.402427 0.218947 40 7 0 0.797582 5.537437 -0.351014 41 1 0 -0.812260 3.922193 0.608343 42 1 0 1.169717 5.964686 -1.170499 43 1 0 -0.047815 5.966065 -0.047688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516963 0.000000 3 O 1.393598 2.344964 0.000000 4 N 3.715049 4.585169 4.609201 0.000000 5 C 3.666443 4.293806 4.071507 2.401790 0.000000 6 C 2.435700 3.088947 2.797951 2.740594 1.327444 7 N 1.468433 2.484780 2.340645 2.362616 2.341833 8 C 2.480872 3.445488 3.521430 1.371077 2.779044 9 H 1.074727 2.141358 2.053143 3.826241 4.371505 10 H 2.131381 1.082518 2.586902 5.550128 5.314155 11 H 2.153283 1.083456 3.293732 4.399680 4.464573 12 H 2.153645 1.083725 2.597397 4.860817 4.024087 13 H 1.936035 3.189752 0.949357 4.528588 4.152513 14 C 4.140292 4.905569 4.813068 1.284733 1.445680 15 O 2.745552 3.656860 3.889823 2.254855 3.976230 16 N 5.480217 6.206775 6.097911 2.279910 2.369829 17 O 4.788912 5.238077 4.976142 3.638705 1.368928 18 H 6.050109 6.822780 6.757693 2.485906 3.282545 19 C 6.288120 6.936656 6.702990 3.562820 2.721435 20 C 5.982689 6.511444 6.205059 4.076121 2.344061 21 C 7.124969 7.575797 7.191077 5.456673 3.598769 22 C 7.652114 8.319025 8.053366 4.693875 4.110609 23 C 8.338210 8.842892 8.451377 6.236013 4.720487 24 C 8.583127 9.186412 8.844213 5.934032 4.941256 25 O 8.124973 8.867257 8.651676 4.757831 4.842848 26 H 9.618589 10.239422 9.886774 6.827404 5.991738 27 C 9.410126 10.070591 10.002851 5.955190 6.131079 28 C 10.426093 11.224152 10.928677 6.948230 7.211448 29 H 9.426213 10.029158 10.153431 5.853352 6.359064 30 H 9.797171 10.343602 10.363314 6.510754 6.361763 31 N 11.767060 12.503466 12.317084 8.237431 8.533713 32 H 10.506304 11.348800 10.876943 7.207972 7.193385 33 H 10.240313 11.133095 10.762083 6.694284 7.262224 34 H 11.974411 12.676403 12.620635 8.354753 8.873139 35 H 2.571562 2.965934 2.516907 3.810961 2.106269 36 H 7.178708 7.522489 7.100649 6.055045 3.922232 37 H 9.239799 9.699840 9.269580 7.295241 5.676276 38 C 12.522431 13.178089 13.023317 9.116929 9.113243 39 N 12.197298 12.822869 12.602617 8.990148 8.659222 40 N 13.737512 14.350242 14.295630 10.269594 10.366650 41 H 12.995241 13.570431 13.373073 9.871812 9.407063 42 H 14.138086 14.808656 14.718145 10.586260 10.870042 43 H 14.435750 15.017368 14.952101 11.045370 10.983860 6 7 8 9 10 6 C 0.000000 7 N 1.366466 0.000000 8 C 2.413793 1.398876 0.000000 9 H 3.275881 2.032973 2.467095 0.000000 10 H 4.058531 3.404072 4.322725 2.471307 0.000000 11 H 3.454695 2.741828 3.326619 2.476342 1.763455 12 H 2.861756 2.768733 3.924900 3.041648 1.756533 13 H 3.025703 2.536922 3.520554 2.291441 3.444943 14 C 2.358111 2.672364 2.311125 4.541246 5.937715 15 O 3.496757 2.256018 1.198519 2.245196 4.337259 16 N 3.555885 4.011993 3.544878 5.862225 7.253532 17 O 2.355093 3.606576 4.146049 5.606338 6.229327 18 H 4.367753 4.599126 3.853190 6.283301 7.853265 19 C 4.044582 4.858188 4.699541 6.831150 7.985757 20 C 3.566423 4.680999 4.924072 6.705019 7.526723 21 C 4.692978 5.913362 6.273076 7.918779 8.552739 22 C 5.430851 6.209976 5.933072 8.149541 9.371391 23 C 5.914104 7.049952 7.226005 9.065034 9.843582 24 C 6.236908 7.191576 7.096867 9.181241 10.224547 25 O 6.119100 6.658041 6.101028 8.466916 9.918321 26 H 7.293520 8.212188 8.042405 10.184393 11.281908 27 C 7.417503 7.942444 7.318638 9.732220 11.134922 28 C 8.477705 8.965996 8.304190 10.692535 12.267318 29 H 7.591516 7.975783 7.214853 9.671517 11.090005 30 H 7.676738 8.338492 7.844521 10.213314 11.420450 31 N 9.814363 10.302739 9.604929 12.025668 13.557989 32 H 8.463816 9.059166 8.527923 10.834326 12.381166 33 H 8.461400 8.804166 8.028967 10.405920 12.149160 34 H 10.127610 10.519106 9.720973 12.173036 13.728461 35 H 1.071917 2.082902 3.359294 3.584807 3.806007 36 H 4.799779 6.117104 6.692684 8.063163 8.437580 37 H 6.810519 8.001427 8.251857 10.008645 10.676235 38 C 10.428654 11.054915 10.478535 12.874174 14.246495 39 N 9.983833 10.743406 10.319642 12.642283 13.888875 40 N 11.679089 12.269867 11.637786 14.063030 15.423414 41 H 10.730763 11.552134 11.187145 13.483039 14.636989 42 H 12.164899 12.672422 11.957032 14.397517 15.873166 43 H 12.306820 12.970498 12.406671 14.809729 16.093799 11 12 13 14 15 11 H 0.000000 12 H 1.764458 0.000000 13 H 4.042585 3.495127 0.000000 14 C 4.842385 4.899671 4.766566 0.000000 15 O 3.400458 4.399104 3.866780 3.409135 0.000000 16 N 6.091194 6.131294 5.996886 1.341495 4.534060 17 O 5.466935 4.726599 5.084629 2.459871 5.342655 18 H 6.613618 6.861178 6.603269 2.020845 4.656949 19 C 6.929881 6.661652 6.615346 2.391588 5.781267 20 C 6.652483 6.051367 6.202741 2.792245 6.100637 21 C 7.783028 6.987042 7.195407 4.173711 7.458563 22 C 8.276107 8.044472 7.911578 3.652648 6.945309 23 C 8.984908 8.300507 8.391089 4.985872 8.375627 24 C 9.219385 8.781555 8.718914 4.794337 8.167619 25 O 8.722229 8.736444 8.451817 4.000880 6.958421 26 H 10.246625 9.847781 9.731218 5.748622 9.074675 27 C 9.840171 9.929097 9.833965 5.270670 8.110643 28 C 11.053225 11.122534 10.649263 6.332275 9.044652 29 H 9.688729 9.961097 10.023538 5.346599 7.897371 30 H 10.118161 10.097998 10.261768 5.688539 8.711402 31 N 12.272944 12.389772 12.064069 7.647993 10.308074 32 H 11.276986 11.187713 10.561086 6.474571 9.345153 33 H 10.957158 11.131527 10.419988 6.248420 8.667060 34 H 12.366995 12.617689 12.390023 7.881691 10.340229 35 H 3.575167 2.451304 2.909640 3.364052 4.335067 36 H 7.827447 6.817299 7.168593 4.790431 7.891153 37 H 9.880979 9.089848 9.217718 6.036849 9.412742 38 C 12.970321 12.962233 12.815138 8.388611 11.266709 39 N 12.689529 12.516550 12.415131 8.117867 11.207402 40 N 14.082956 14.147031 14.105817 9.597578 12.376603 41 H 13.445865 13.210158 13.210162 8.952222 12.103315 42 H 14.524678 14.668466 14.487418 10.007538 12.627747 43 H 14.773708 14.758839 14.776323 10.304693 13.189887 16 17 18 19 20 16 N 0.000000 17 O 2.766843 0.000000 18 H 0.995960 3.762507 0.000000 19 C 1.398796 2.379850 2.073961 0.000000 20 C 2.405081 1.361066 3.298323 1.380677 0.000000 21 C 3.677308 2.359538 4.471947 2.403624 1.382533 22 C 2.423023 3.645422 2.609892 1.391752 2.396684 23 C 4.156882 3.616307 4.726192 2.758135 2.379677 24 C 3.686527 4.131310 3.985221 2.405610 2.770498 25 O 2.668025 4.689044 2.320242 2.309600 3.585190 26 H 4.559671 5.205589 4.691519 3.382833 3.844795 27 C 3.934948 5.902904 3.475274 3.555275 4.739062 28 C 5.019301 6.989783 4.493986 4.630417 5.780141 29 H 4.076103 6.300838 3.449273 4.014520 5.271583 30 H 4.369437 5.928505 4.103204 3.724145 4.699310 31 N 6.322428 8.262712 5.766100 5.915212 7.023602 32 H 5.186634 6.838074 4.821603 4.578878 5.571064 33 H 5.009406 7.227134 4.345821 4.878298 6.120131 34 H 6.582585 8.709336 5.924821 6.347776 7.532868 35 H 4.465296 2.635008 5.338456 4.726344 3.968727 36 H 4.526578 2.569301 5.394758 3.366639 2.122663 37 H 5.231217 4.484132 5.785367 3.832466 3.354966 38 C 7.047244 8.650410 6.633146 6.411268 7.344649 39 N 6.797009 8.032671 6.556155 5.941490 6.688251 40 N 8.259053 9.922192 7.789397 7.686214 8.631321 41 H 7.647663 8.685762 7.463927 6.711781 7.337805 42 H 8.677454 10.520611 8.118644 8.220070 9.249183 43 H 8.966384 10.439386 8.567401 8.282758 9.123843 21 22 23 24 25 21 C 0.000000 22 C 2.778892 0.000000 23 C 1.381264 2.389084 0.000000 24 C 2.414466 1.383160 1.388498 0.000000 25 O 4.124760 1.350479 3.661003 2.424871 0.000000 26 H 3.384997 2.139951 2.142253 1.074345 2.710819 27 C 5.061637 2.404344 4.320117 2.967448 1.417057 28 C 5.978724 3.392550 5.074775 3.695217 2.390454 29 H 5.768335 3.122105 5.173450 3.885211 2.026638 30 H 4.782736 2.500690 3.895811 2.630939 2.065161 31 N 7.106568 4.633071 6.076631 4.734064 3.695915 32 H 5.586448 3.278843 4.579715 3.276311 2.616196 33 H 6.499109 3.823108 5.742684 4.381164 2.637277 34 H 7.736697 5.158232 6.788321 5.430007 4.089708 35 H 4.869113 6.092078 6.189953 6.723356 6.921690 36 H 1.073414 3.852094 2.152791 3.396583 5.196860 37 H 2.128494 3.358773 1.074340 2.128293 4.543062 38 C 7.181897 5.052271 5.998552 4.789159 4.416727 39 N 6.325468 4.560784 5.051996 3.985549 4.259671 40 N 8.462719 6.352172 7.271098 6.099939 5.663153 41 H 6.827809 5.353133 5.501349 4.607684 5.183505 42 H 9.170588 6.905017 8.011294 6.777972 6.071125 43 H 8.817243 6.929047 7.560489 6.499664 6.382106 26 27 28 29 30 26 H 0.000000 27 C 2.774948 0.000000 28 C 3.189251 1.522082 0.000000 29 H 3.792968 1.085914 2.162455 0.000000 30 H 2.286271 1.077493 2.148336 1.754480 0.000000 31 N 4.020484 2.484125 1.448959 2.790566 2.721826 32 H 2.648211 2.140638 1.078654 3.045843 2.503666 33 H 4.036848 2.140216 1.083083 2.469950 3.034936 34 H 4.809347 2.810747 2.076870 2.721640 3.134424 35 H 7.794367 8.214691 9.272650 8.457234 8.386048 36 H 4.284408 6.120151 7.022679 6.819472 5.788077 37 H 2.452485 5.008905 5.612855 5.914986 4.445950 38 C 3.885012 3.178005 2.449181 3.628331 2.925379 39 N 2.975879 3.241644 2.763895 3.961615 2.714731 40 N 5.191213 4.333765 3.646107 4.546114 4.060593 41 H 3.568777 4.180189 3.761823 4.858989 3.528840 42 H 5.898399 4.756163 3.876538 4.864529 4.683048 43 H 5.526099 5.092171 4.445075 5.388027 4.674027 31 32 33 34 35 31 N 0.000000 32 H 2.056443 0.000000 33 H 2.065871 1.746930 0.000000 34 H 0.997483 2.925478 2.387645 0.000000 35 H 10.605864 9.179620 9.318901 10.971681 0.000000 36 H 8.122911 6.583821 7.555424 8.771741 4.735709 37 H 6.460332 5.005304 6.373774 7.237786 6.978791 38 C 1.378914 2.622077 3.313219 2.009666 11.134925 39 N 2.304435 2.526871 3.782430 3.107956 10.596710 40 N 2.291804 3.942720 4.352388 2.414461 12.402452 41 H 3.159302 3.479091 4.766386 3.871774 11.289067 42 H 2.435522 4.256509 4.363627 2.333693 12.935517 43 H 3.177583 4.576278 5.218099 3.402229 12.978070 36 37 38 39 40 36 H 0.000000 37 H 2.482833 0.000000 38 C 8.121905 6.167783 0.000000 39 N 7.194974 5.077176 1.267434 0.000000 40 N 9.383829 7.381740 1.380402 2.366276 0.000000 41 H 7.611828 5.344805 1.886288 1.002427 2.474059 42 H 10.125448 8.178849 2.018359 3.159144 0.996284 43 H 9.676613 7.532636 2.018044 2.577467 0.995200 41 42 43 41 H 0.000000 42 H 3.356231 0.000000 43 H 2.278633 1.656227 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.901509 -0.433787 -0.109550 2 6 0 -6.503769 -0.011770 1.217237 3 8 0 -6.313717 0.493460 -1.064754 4 7 0 -2.415947 -1.712223 0.024782 5 6 0 -2.417328 0.688379 0.100292 6 6 0 -3.742430 0.685961 0.021505 7 7 0 -4.434544 -0.488449 -0.073197 8 6 0 -3.786038 -1.726989 -0.025081 9 1 0 -6.212572 -1.431854 -0.358828 10 1 0 -7.582877 -0.014549 1.131430 11 1 0 -6.210658 -0.695025 2.005352 12 1 0 -6.184905 0.989692 1.481544 13 1 0 -6.012970 0.228522 -1.925357 14 6 0 -1.768987 -0.603589 0.078725 15 8 0 -4.419998 -2.744076 -0.033775 16 7 0 -0.427598 -0.598880 0.094955 17 8 0 -1.706786 1.850334 0.237963 18 1 0 0.057768 -1.467014 0.043006 19 6 0 0.301064 0.592431 0.014576 20 6 0 -0.356522 1.805050 0.072930 21 6 0 0.342784 2.995668 0.003674 22 6 0 1.684965 0.566112 -0.130674 23 6 0 1.716994 2.954981 -0.129682 24 6 0 2.399067 1.748122 -0.208408 25 8 0 2.219072 -0.669920 -0.234357 26 1 0 3.466918 1.734887 -0.325610 27 6 0 3.483313 -0.959912 0.336302 28 6 0 4.470099 -1.257624 -0.783678 29 1 0 3.357520 -1.823862 0.982039 30 1 0 3.835241 -0.136319 0.935326 31 7 0 5.812600 -1.530365 -0.311677 32 1 0 4.518002 -0.416381 -1.457109 33 1 0 4.123695 -2.114727 -1.347989 34 1 0 5.910548 -2.372012 0.214640 35 1 0 -4.318888 1.589595 0.009473 36 1 0 -0.197474 3.921685 0.056882 37 1 0 2.273064 3.872552 -0.184956 38 6 0 6.618852 -0.494221 0.109945 39 7 0 6.241361 0.711300 0.006943 40 7 0 7.805275 -0.941854 0.655413 41 1 0 6.964666 1.353075 0.271166 42 1 0 8.167543 -1.780163 0.257190 43 1 0 8.505462 -0.246048 0.781968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6275249 0.0796884 0.0721976 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2141.6015989655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.90D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999652 0.026214 0.000492 0.002815 Ang= 3.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64564738 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0014 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 0.000067286 0.001547415 -0.001377538 2 6 -0.000023585 0.000132606 -0.000712441 3 8 -0.001283666 0.000122905 0.000372735 4 7 0.001980907 -0.000802927 -0.001118620 5 6 0.000893652 0.002115576 0.000743489 6 6 -0.004251286 0.000022239 0.000081113 7 7 0.004333639 -0.001923340 0.001524039 8 6 -0.002523846 0.004126023 0.000864856 9 1 0.000443150 -0.001064156 -0.001195511 10 1 0.000177141 -0.000426568 0.000761149 11 1 -0.000106042 0.000141771 -0.001036738 12 1 -0.000069487 -0.000258332 0.000853547 13 1 0.002089896 -0.000103993 0.000236571 14 6 -0.003654932 -0.003680789 0.001030045 15 8 0.001582700 -0.002792512 0.000085573 16 7 0.000489349 0.002803262 0.000400455 17 8 0.000520423 -0.001676060 -0.000335970 18 1 0.000101390 -0.001245211 -0.000492595 19 6 -0.001774768 0.001733965 -0.000473639 20 6 -0.000397632 0.000430014 0.000659735 21 6 0.001020600 -0.000420805 -0.000107802 22 6 0.000057314 -0.004348558 0.000228830 23 6 -0.000844649 0.001245167 -0.000761037 24 6 -0.000761973 -0.000040908 0.001539010 25 8 0.004291818 0.005753034 -0.000223124 26 1 0.000599245 0.000124155 -0.000357074 27 6 -0.002278999 -0.000571394 -0.000084738 28 6 -0.001383497 0.000514026 -0.001066922 29 1 -0.000339826 -0.001349573 -0.000877718 30 1 -0.000290775 -0.000604588 0.001389760 31 7 0.000951538 -0.000490789 0.001517113 32 1 0.000181288 -0.000470657 0.000016063 33 1 0.000079739 0.000669181 -0.000601240 34 1 -0.000832959 0.001017146 -0.000660120 35 1 -0.000018314 0.000694183 -0.000497943 36 1 -0.000120633 0.000146083 0.000118816 37 1 -0.000160574 -0.000373622 0.000147436 38 6 -0.000588401 -0.006645234 0.003003854 39 7 0.001944676 0.003197708 -0.002937296 40 7 0.001154111 0.001705699 -0.000029539 41 1 0.000064407 -0.000151457 0.000133102 42 1 -0.000453803 0.000717997 -0.001400634 43 1 -0.000864622 0.000481320 0.000640949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006645234 RMS 0.001618794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004459852 RMS 0.001033361 Search for a local minimum. Step number 32 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -5.78D-05 DEPred=-2.48D-04 R= 2.33D-01 Trust test= 2.33D-01 RLast= 9.34D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00264 0.00266 0.00485 0.00720 Eigenvalues --- 0.00856 0.00909 0.01011 0.01207 0.01221 Eigenvalues --- 0.01294 0.01351 0.01497 0.01572 0.01646 Eigenvalues --- 0.01844 0.01886 0.02004 0.02030 0.02105 Eigenvalues --- 0.02130 0.02199 0.02311 0.02368 0.02444 Eigenvalues --- 0.02513 0.02666 0.02735 0.02880 0.03165 Eigenvalues --- 0.04190 0.04734 0.05275 0.05405 0.05466 Eigenvalues --- 0.05534 0.05749 0.05833 0.06065 0.08390 Eigenvalues --- 0.08681 0.09590 0.11560 0.13224 0.13981 Eigenvalues --- 0.14111 0.14587 0.15285 0.15777 0.15883 Eigenvalues --- 0.15987 0.16013 0.16020 0.16033 0.16107 Eigenvalues --- 0.16204 0.16347 0.17208 0.19156 0.19563 Eigenvalues --- 0.21307 0.22059 0.22236 0.22755 0.23584 Eigenvalues --- 0.23626 0.23907 0.24574 0.24776 0.24845 Eigenvalues --- 0.24945 0.25422 0.25599 0.26015 0.26262 Eigenvalues --- 0.27154 0.28051 0.29322 0.31476 0.32925 Eigenvalues --- 0.33521 0.33550 0.33601 0.33691 0.33842 Eigenvalues --- 0.34232 0.34402 0.34701 0.34925 0.36129 Eigenvalues --- 0.36277 0.37174 0.37469 0.37612 0.38879 Eigenvalues --- 0.38917 0.38938 0.39147 0.39287 0.39907 Eigenvalues --- 0.41104 0.42001 0.42375 0.43319 0.43871 Eigenvalues --- 0.45112 0.45905 0.46972 0.47502 0.48709 Eigenvalues --- 0.49107 0.49598 0.51680 0.53901 0.56631 Eigenvalues --- 0.56844 0.57468 0.57905 0.59310 0.66239 Eigenvalues --- 0.73466 0.84427 1.34153 RFO step: Lambda=-2.73570162D-04 EMin= 5.04094115D-04 Quartic linear search produced a step of -0.31947. Iteration 1 RMS(Cart)= 0.02458408 RMS(Int)= 0.00012741 Iteration 2 RMS(Cart)= 0.00050225 RMS(Int)= 0.00004430 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86664 -0.00010 -0.00066 0.00011 -0.00055 2.86609 R2 2.63352 -0.00066 -0.00097 -0.00092 -0.00189 2.63163 R3 2.77494 0.00005 0.00174 -0.00007 0.00167 2.77660 R4 2.03094 0.00111 0.00080 0.00021 0.00101 2.03195 R5 2.04566 0.00056 0.00040 -0.00031 0.00010 2.04576 R6 2.04744 -0.00023 -0.00034 -0.00045 -0.00080 2.04664 R7 2.04794 0.00055 0.00055 -0.00069 -0.00014 2.04780 R8 1.79402 -0.00073 -0.00041 -0.00078 -0.00120 1.79283 R9 2.59096 -0.00065 -0.00124 0.00115 -0.00009 2.59087 R10 2.42779 0.00246 0.00118 -0.00100 0.00020 2.42799 R11 2.50851 0.00065 0.00098 -0.00027 0.00072 2.50922 R12 2.73194 -0.00154 -0.00222 0.00216 -0.00002 2.73192 R13 2.58690 -0.00075 0.00004 0.00115 0.00123 2.58813 R14 2.58225 0.00413 0.00052 -0.00045 0.00005 2.58230 R15 2.02563 -0.00076 -0.00055 -0.00004 -0.00059 2.02503 R16 2.64349 -0.00080 -0.00090 -0.00004 -0.00097 2.64253 R17 2.26487 0.00197 0.00106 -0.00137 -0.00030 2.26457 R18 2.53506 0.00215 0.00141 -0.00100 0.00039 2.53545 R19 1.88209 -0.00052 -0.00007 0.00102 0.00095 1.88304 R20 2.64334 0.00086 -0.00026 -0.00046 -0.00076 2.64258 R21 2.57204 0.00125 0.00032 0.00020 0.00054 2.57258 R22 2.60910 0.00138 0.00246 -0.00284 -0.00037 2.60873 R23 2.63003 -0.00016 -0.00253 0.00139 -0.00112 2.62891 R24 2.61261 -0.00033 -0.00145 0.00195 0.00052 2.61312 R25 2.61021 0.00032 0.00185 -0.00145 0.00039 2.61060 R26 2.02846 0.00002 0.00006 0.00017 0.00023 2.02869 R27 2.61379 0.00084 0.00111 -0.00128 -0.00018 2.61362 R28 2.55204 0.00386 0.00318 -0.00167 0.00151 2.55355 R29 2.62388 -0.00071 -0.00210 0.00260 0.00047 2.62435 R30 2.03021 0.00014 0.00000 0.00007 0.00007 2.03028 R31 2.03022 -0.00008 -0.00004 0.00021 0.00017 2.03039 R32 2.67785 -0.00174 0.00097 0.00059 0.00157 2.67942 R33 2.87632 0.00126 -0.00022 0.00098 0.00076 2.87708 R34 2.05208 -0.00096 0.00031 -0.00129 -0.00098 2.05110 R35 2.03617 0.00110 0.00012 0.00188 0.00200 2.03816 R36 2.73813 -0.00039 -0.00105 -0.00027 -0.00132 2.73681 R37 2.03836 0.00005 0.00028 -0.00054 -0.00026 2.03810 R38 2.04673 0.00036 0.00021 -0.00017 0.00004 2.04677 R39 1.88497 -0.00013 -0.00051 0.00013 -0.00037 1.88460 R40 2.60577 -0.00153 -0.00200 -0.00143 -0.00343 2.60234 R41 2.39510 -0.00442 -0.00182 0.00038 -0.00144 2.39367 R42 2.60858 0.00290 0.00356 -0.00181 0.00175 2.61033 R43 1.89431 -0.00008 -0.00015 -0.00005 -0.00020 1.89411 R44 1.88270 0.00129 0.00086 -0.00029 0.00057 1.88327 R45 1.88066 0.00114 0.00071 -0.00033 0.00038 1.88103 A1 1.87230 0.00066 0.00327 -0.00386 -0.00059 1.87172 A2 1.96635 -0.00131 -0.00329 0.00475 0.00146 1.96781 A3 1.92443 0.00000 0.00010 -0.00073 -0.00064 1.92380 A4 1.91477 0.00071 -0.00006 0.00004 -0.00002 1.91474 A5 1.95337 -0.00087 -0.00195 0.00028 -0.00167 1.95170 A6 1.83415 0.00075 0.00171 -0.00026 0.00145 1.83560 A7 1.90257 0.00106 0.00266 -0.00346 -0.00080 1.90177 A8 1.93197 -0.00184 -0.00364 0.00311 -0.00052 1.93144 A9 1.93219 0.00112 -0.00042 0.00129 0.00087 1.93306 A10 1.90257 0.00020 0.00030 -0.00094 -0.00065 1.90192 A11 1.89126 -0.00082 0.00029 -0.00110 -0.00081 1.89045 A12 1.90260 0.00029 0.00089 0.00098 0.00188 1.90448 A13 1.91980 -0.00204 -0.00154 -0.00036 -0.00191 1.91789 A14 2.11068 -0.00011 -0.00107 0.00094 -0.00006 2.11061 A15 2.03215 0.00020 0.00052 -0.00075 -0.00023 2.03192 A16 2.12427 -0.00010 -0.00138 0.00039 -0.00110 2.12317 A17 2.12619 -0.00009 0.00103 0.00013 0.00141 2.12760 A18 2.10748 -0.00015 -0.00071 0.00107 0.00038 2.10786 A19 2.13645 -0.00027 0.00030 -0.00143 -0.00115 2.13530 A20 2.03908 0.00042 0.00042 0.00046 0.00086 2.03995 A21 2.06657 0.00296 0.00513 0.00140 0.00653 2.07311 A22 2.09086 -0.00191 -0.00487 -0.00070 -0.00557 2.08529 A23 2.12204 -0.00102 -0.00051 0.00004 -0.00047 2.12157 A24 2.04314 0.00092 0.00128 -0.00046 0.00082 2.04396 A25 2.13883 0.00239 0.00243 -0.00001 0.00241 2.14124 A26 2.10120 -0.00331 -0.00371 0.00048 -0.00323 2.09798 A27 2.14834 0.00016 0.00036 -0.00062 -0.00032 2.14802 A28 2.10258 -0.00107 -0.00211 0.00251 0.00023 2.10281 A29 2.03210 0.00091 0.00180 -0.00163 0.00026 2.03235 A30 2.07557 -0.00065 -0.00181 0.00440 0.00252 2.07809 A31 2.12137 -0.00026 0.00018 -0.00203 -0.00173 2.11964 A32 2.07773 0.00087 0.00131 -0.00298 -0.00173 2.07600 A33 2.06519 0.00018 0.00150 -0.00250 -0.00063 2.06456 A34 2.09148 -0.00135 -0.00075 0.00266 0.00201 2.09348 A35 2.10351 0.00161 0.00142 -0.00403 -0.00271 2.10080 A36 2.08818 -0.00026 -0.00067 0.00138 0.00071 2.08890 A37 2.10232 0.00067 0.00140 -0.00185 -0.00028 2.10203 A38 2.07057 -0.00075 -0.00094 0.00282 0.00176 2.07233 A39 2.10986 0.00008 -0.00040 -0.00109 -0.00151 2.10835 A40 2.07453 0.00033 0.00146 -0.00073 0.00076 2.07529 A41 2.07815 0.00002 -0.00032 0.00054 0.00020 2.07835 A42 2.13050 -0.00035 -0.00113 0.00019 -0.00096 2.12954 A43 2.09795 -0.00053 0.00025 0.00111 0.00139 2.09933 A44 2.00268 0.00446 0.00793 -0.01408 -0.00617 1.99652 A45 2.18175 -0.00392 -0.00818 0.01286 0.00466 2.18642 A46 2.11741 -0.00062 -0.00225 0.00259 0.00033 2.11775 A47 2.08835 -0.00009 -0.00039 -0.00056 -0.00095 2.08741 A48 2.07736 0.00071 0.00264 -0.00202 0.00063 2.07799 A49 2.07828 0.00099 0.00163 -0.00328 -0.00166 2.07662 A50 2.10455 -0.00121 -0.00452 0.00534 0.00082 2.10537 A51 2.10036 0.00022 0.00289 -0.00207 0.00083 2.10118 A52 2.10508 -0.00374 -0.00846 -0.00666 -0.01512 2.08997 A53 1.89875 0.00146 -0.00578 0.00923 0.00346 1.90221 A54 1.87437 -0.00117 0.00519 -0.01313 -0.00794 1.86643 A55 1.93784 -0.00094 -0.00074 -0.00197 -0.00269 1.93514 A56 1.93589 -0.00009 0.00055 -0.00150 -0.00097 1.93493 A57 1.92498 0.00035 -0.00058 0.00765 0.00709 1.93207 A58 1.89164 0.00033 0.00147 -0.00093 0.00053 1.89217 A59 1.97992 -0.00035 -0.00023 -0.00110 -0.00133 1.97859 A60 1.91308 -0.00056 -0.00222 0.00423 0.00201 1.91509 A61 1.90796 0.00100 0.00137 -0.00141 -0.00004 1.90793 A62 1.88497 0.00069 0.00212 -0.00327 -0.00115 1.88382 A63 1.89346 -0.00070 -0.00152 0.00254 0.00101 1.89448 A64 1.88188 -0.00008 0.00052 -0.00102 -0.00050 1.88138 A65 2.00610 0.00138 0.00489 -0.00267 0.00234 2.00844 A66 2.09428 -0.00026 0.00294 -0.00257 0.00049 2.09477 A67 1.99904 -0.00088 0.00127 -0.00072 0.00070 1.99975 A68 2.11264 0.00065 0.00102 -0.00207 -0.00106 2.11158 A69 1.96026 -0.00033 -0.00150 0.00117 -0.00034 1.95992 A70 2.20997 -0.00031 0.00054 0.00072 0.00126 2.21123 A71 1.95263 0.00028 0.00061 -0.00094 -0.00033 1.95229 A72 2.01245 0.00016 -0.00253 -0.00103 -0.00353 2.00892 A73 2.01332 -0.00019 -0.00310 -0.00013 -0.00320 2.01012 A74 1.96416 -0.00025 -0.00245 -0.00068 -0.00310 1.96107 D1 1.05639 -0.00022 0.00061 0.00023 0.00083 1.05722 D2 -3.13425 -0.00044 0.00041 -0.00121 -0.00081 -3.13505 D3 -1.02238 -0.00055 -0.00116 0.00297 0.00180 -1.02059 D4 -3.11783 0.00030 0.00070 0.00059 0.00130 -3.11653 D5 -1.02528 0.00008 0.00050 -0.00085 -0.00034 -1.02561 D6 1.08659 -0.00003 -0.00107 0.00333 0.00227 1.08885 D7 -1.07482 0.00042 0.00086 0.00276 0.00362 -1.07120 D8 1.01773 0.00021 0.00066 0.00132 0.00198 1.01971 D9 3.12959 0.00009 -0.00091 0.00550 0.00459 3.13418 D10 -3.06546 0.00068 0.04472 -0.02608 0.01863 -3.04683 D11 1.07645 0.00144 0.04672 -0.02949 0.01723 1.09368 D12 -0.95240 0.00059 0.04580 -0.02936 0.01645 -0.93595 D13 -1.21606 -0.00067 -0.04636 0.03381 -0.01254 -1.22861 D14 1.83459 -0.00049 -0.04931 0.04289 -0.00641 1.82818 D15 0.86844 -0.00020 -0.04439 0.03204 -0.01236 0.85609 D16 -2.36409 -0.00002 -0.04735 0.04112 -0.00622 -2.37031 D17 2.97126 -0.00043 -0.04575 0.03224 -0.01351 2.95775 D18 -0.26127 -0.00025 -0.04870 0.04132 -0.00738 -0.26865 D19 0.04724 0.00035 0.00519 -0.00886 -0.00367 0.04356 D20 -3.09980 -0.00014 0.00569 -0.00702 -0.00131 -3.10111 D21 0.00769 -0.00016 -0.00474 0.01006 0.00531 0.01299 D22 -3.11367 -0.00066 -0.00897 -0.00559 -0.01459 -3.12826 D23 0.00084 0.00053 0.00236 0.00557 0.00793 0.00876 D24 -3.11976 0.00022 0.00156 -0.00056 0.00102 -3.11874 D25 -3.10524 0.00028 -0.00728 0.01282 0.00551 -3.09973 D26 0.05735 -0.00004 -0.00808 0.00668 -0.00140 0.05595 D27 -0.03336 -0.00024 0.00088 -0.00825 -0.00736 -0.04073 D28 3.08875 0.00022 0.00494 0.00686 0.01179 3.10054 D29 3.07267 0.00001 0.01052 -0.01550 -0.00500 3.06768 D30 -0.08840 0.00048 0.01457 -0.00040 0.01416 -0.07424 D31 -2.93977 -0.00021 -0.01937 0.01024 -0.00909 -2.94886 D32 0.23925 -0.00049 -0.02951 0.01790 -0.01160 0.22765 D33 3.10433 -0.00030 -0.00507 0.00400 -0.00103 3.10331 D34 0.05538 -0.00045 -0.00181 -0.00521 -0.00702 0.04836 D35 -0.05713 -0.00001 -0.00432 0.00978 0.00550 -0.05163 D36 -3.10608 -0.00015 -0.00106 0.00057 -0.00050 -3.10658 D37 -3.12715 -0.00040 0.00073 -0.00299 -0.00221 -3.12935 D38 0.01977 0.00006 0.00023 -0.00479 -0.00453 0.01524 D39 -0.07946 0.00000 -0.00199 0.00645 0.00446 -0.07500 D40 3.06745 0.00046 -0.00250 0.00465 0.00214 3.06959 D41 0.02472 0.00049 0.01330 0.00239 0.01570 0.04042 D42 3.02505 0.00020 0.01090 -0.00283 0.00807 3.03312 D43 -3.09794 0.00002 0.00934 -0.01225 -0.00292 -3.10086 D44 -0.09761 -0.00027 0.00695 -0.01748 -0.01054 -0.10815 D45 0.13148 -0.00014 -0.01335 0.01839 0.00503 0.13650 D46 -3.00449 -0.00005 -0.01433 0.01639 0.00204 -3.00244 D47 3.13164 -0.00056 -0.01601 0.01374 -0.00226 3.12938 D48 -0.00432 -0.00046 -0.01698 0.01174 -0.00524 -0.00956 D49 -0.20438 0.00012 0.02283 -0.01737 0.00543 -0.19895 D50 2.96884 -0.00005 0.01986 -0.01317 0.00666 2.97551 D51 0.02549 0.00008 -0.00212 0.00016 -0.00197 0.02352 D52 3.13473 0.00024 0.00091 -0.00406 -0.00317 3.13156 D53 -3.12168 -0.00001 -0.00115 0.00212 0.00098 -3.12071 D54 -0.01244 0.00015 0.00188 -0.00210 -0.00022 -0.01266 D55 -3.14069 -0.00017 -0.00189 0.00541 0.00353 -3.13716 D56 0.04185 -0.00049 -0.00169 0.00794 0.00625 0.04809 D57 0.00652 -0.00007 -0.00287 0.00341 0.00055 0.00707 D58 -3.09413 -0.00038 -0.00267 0.00594 0.00327 -3.09086 D59 3.11326 0.00015 0.00388 -0.00457 -0.00069 3.11257 D60 -0.02640 0.00013 0.00273 -0.00293 -0.00019 -0.02659 D61 0.00343 -0.00003 0.00088 -0.00034 0.00053 0.00396 D62 -3.13622 -0.00005 -0.00027 0.00130 0.00102 -3.13520 D63 0.01166 -0.00017 -0.00270 0.00153 -0.00117 0.01049 D64 3.14134 -0.00002 -0.00183 0.00273 0.00090 -3.14094 D65 -3.13193 -0.00015 -0.00152 -0.00016 -0.00168 -3.13361 D66 -0.00225 0.00000 -0.00064 0.00103 0.00040 -0.00186 D67 0.00813 -0.00011 0.00111 -0.00228 -0.00117 0.00696 D68 -3.13610 -0.00009 0.00303 -0.00739 -0.00434 -3.14044 D69 3.10432 0.00045 0.00132 -0.00578 -0.00448 3.09985 D70 -0.03991 0.00047 0.00323 -0.01089 -0.00765 -0.04756 D71 -2.52089 -0.00089 0.07914 -0.11876 -0.03961 -2.56050 D72 0.66390 -0.00132 0.07911 -0.11574 -0.03663 0.62727 D73 -0.01741 0.00024 0.00171 -0.00020 0.00150 -0.01591 D74 3.12681 0.00022 -0.00021 0.00488 0.00467 3.13148 D75 3.13603 0.00009 0.00086 -0.00141 -0.00055 3.13547 D76 -0.00294 0.00007 -0.00107 0.00368 0.00262 -0.00032 D77 -1.98497 0.00058 -0.12211 0.13692 0.01484 -1.97013 D78 2.20174 0.00054 -0.12246 0.14111 0.01863 2.22038 D79 0.13655 0.00138 -0.12702 0.15129 0.02426 0.16081 D80 3.11147 0.00045 0.01191 -0.00869 0.00322 3.11469 D81 1.00309 0.00020 0.01093 -0.00679 0.00414 1.00723 D82 -1.05613 0.00004 0.01079 -0.00719 0.00359 -1.05253 D83 -1.11378 -0.00014 0.01502 -0.01995 -0.00493 -1.11872 D84 3.06102 -0.00039 0.01404 -0.01805 -0.00401 3.05701 D85 1.00180 -0.00055 0.01390 -0.01846 -0.00456 0.99725 D86 0.98212 0.00045 0.01685 -0.01708 -0.00023 0.98190 D87 -1.12626 0.00020 0.01587 -0.01517 0.00070 -1.12556 D88 3.09771 0.00004 0.01573 -0.01558 0.00015 3.09786 D89 1.16643 0.00068 0.02496 -0.02428 0.00064 1.16708 D90 -1.32707 0.00059 0.00957 -0.01476 -0.00516 -1.33223 D91 -2.99260 0.00024 0.02350 -0.02195 0.00152 -2.99109 D92 0.79708 0.00015 0.00811 -0.01243 -0.00429 0.79280 D93 -0.95727 0.00014 0.02445 -0.02357 0.00084 -0.95643 D94 2.83241 0.00005 0.00906 -0.01405 -0.00496 2.82745 D95 -0.08605 0.00032 0.00835 -0.00192 0.00643 -0.07962 D96 3.03046 0.00080 0.01053 -0.00929 0.00125 3.03171 D97 -2.58201 -0.00055 -0.00814 0.00824 0.00009 -2.58192 D98 0.53451 -0.00007 -0.00596 0.00087 -0.00510 0.52941 D99 -3.04559 0.00016 0.00214 -0.00865 -0.00652 -3.05211 D100 0.12491 -0.00039 -0.00036 -0.00015 -0.00051 0.12441 D101 0.56988 0.00050 0.02510 -0.01059 0.01453 0.58441 D102 2.90663 0.00008 0.01527 -0.01294 0.00231 2.90894 D103 -2.59848 0.00103 0.02744 -0.01850 0.00894 -2.58954 D104 -0.26173 0.00061 0.01760 -0.02086 -0.00327 -0.26501 Item Value Threshold Converged? Maximum Force 0.004460 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.093406 0.001800 NO RMS Displacement 0.024709 0.001200 NO Predicted change in Energy=-1.860302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.468071 -6.750941 2.026024 2 6 0 6.880372 -6.894300 3.478519 3 8 0 5.568085 -7.776969 1.749222 4 7 0 5.945935 -3.277131 0.822358 5 6 0 4.013732 -4.020968 2.039442 6 6 0 4.597448 -5.196875 2.238531 7 7 0 5.843106 -5.452659 1.738323 8 6 0 6.570918 -4.475634 1.051929 9 1 0 7.332596 -6.794623 1.388152 10 1 0 7.354430 -7.857767 3.616201 11 1 0 7.579447 -6.115049 3.756060 12 1 0 6.015813 -6.843987 4.129906 13 1 0 5.348876 -7.773691 0.826175 14 6 0 4.760938 -3.054596 1.266287 15 8 0 7.689948 -4.702107 0.687863 16 7 0 4.151785 -1.884097 1.023338 17 8 0 2.786881 -3.728143 2.573137 18 1 0 4.617194 -1.203008 0.464365 19 6 0 2.818374 -1.666854 1.384349 20 6 0 2.149246 -2.603710 2.146118 21 6 0 0.834277 -2.401369 2.523034 22 6 0 2.158861 -0.511545 0.977384 23 6 0 0.194688 -1.244884 2.120636 24 6 0 0.841653 -0.295985 1.339834 25 8 0 2.893537 0.301183 0.186383 26 1 0 0.326620 0.593811 1.027723 27 6 0 2.716862 1.705888 0.263780 28 6 0 2.109410 2.201431 -1.041362 29 1 0 3.698999 2.139872 0.422361 30 1 0 2.089101 1.968767 1.100490 31 7 0 1.854786 3.627094 -1.051551 32 1 0 1.174233 1.695731 -1.222762 33 1 0 2.777833 1.965007 -1.860162 34 1 0 2.669280 4.202086 -1.027855 35 1 0 4.120781 -5.989146 2.780218 36 1 0 0.342359 -3.145343 3.120530 37 1 0 -0.826769 -1.076010 2.407676 38 6 0 0.772583 4.138598 -0.370667 39 7 0 -0.060446 3.373214 0.199170 40 7 0 0.758895 5.519859 -0.370189 41 1 0 -0.834454 3.882601 0.581377 42 1 0 1.124959 5.946580 -1.193042 43 1 0 -0.097243 5.934669 -0.077304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516670 0.000000 3 O 1.392597 2.343432 0.000000 4 N 3.713326 4.583915 4.609814 0.000000 5 C 3.671064 4.306345 4.075264 2.401665 0.000000 6 C 2.441211 3.103316 2.799722 2.740325 1.327824 7 N 1.469315 2.486470 2.340549 2.362729 2.342440 8 C 2.477188 3.440064 3.520043 1.371028 2.778687 9 H 1.075264 2.141045 2.051554 3.823048 4.374036 10 H 2.130577 1.082569 2.585182 5.547219 5.326111 11 H 2.152334 1.083036 3.291649 4.396448 4.477307 12 H 2.153953 1.083651 2.595876 4.864897 4.043242 13 H 1.933455 3.186493 0.948724 4.536027 4.163839 14 C 4.141795 4.912158 4.815134 1.284840 1.445669 15 O 2.735211 3.639901 3.883756 2.256153 3.975585 16 N 5.482401 6.210896 6.103994 2.280331 2.370177 17 O 4.794560 5.253660 4.980655 3.639816 1.369577 18 H 6.053436 6.826266 6.765502 2.489116 3.284194 19 C 6.291262 6.943455 6.710257 3.562368 2.720272 20 C 5.988839 6.524417 6.213581 4.076847 2.344421 21 C 7.134804 7.593066 7.204498 5.457867 3.600819 22 C 7.654999 8.323936 8.062563 4.691954 4.109084 23 C 8.347512 8.857659 8.466373 6.236377 4.722111 24 C 8.590337 9.196622 8.858435 5.933693 4.942371 25 O 8.117513 8.860473 8.651717 4.746149 4.834217 26 H 9.625976 10.248409 9.902700 6.826644 5.992876 27 C 9.417804 10.081300 10.013021 5.964009 6.134471 28 C 10.418817 11.221574 10.923289 6.943127 7.199725 29 H 9.449129 10.053730 10.178299 5.878149 6.377300 30 H 9.801290 10.352065 10.368391 6.517052 6.361034 31 N 11.766795 12.509108 12.316069 8.241199 8.526907 32 H 10.484541 11.333609 10.856825 7.188951 7.168359 33 H 10.231718 11.127429 10.757289 6.686763 7.250259 34 H 11.988569 12.695293 12.633802 8.372481 8.878878 35 H 2.580487 2.987017 2.520705 3.810437 2.105691 36 H 7.191844 7.545094 7.116225 6.057972 3.926124 37 H 9.250145 9.715926 9.286041 7.295731 5.677924 38 C 12.520574 13.185074 13.018122 9.120303 9.104515 39 N 12.184311 12.819943 12.586087 8.982876 8.640570 40 N 13.744419 14.366502 14.297756 10.281760 10.364731 41 H 12.980219 13.566634 13.352974 9.863747 9.386014 42 H 14.147023 14.826883 14.721891 10.600966 10.869497 43 H 14.437868 15.030417 14.947947 11.053807 10.977041 6 7 8 9 10 6 C 0.000000 7 N 1.366492 0.000000 8 C 2.413047 1.398365 0.000000 9 H 3.279783 2.035206 2.463921 0.000000 10 H 4.071765 3.405153 4.316040 2.468795 0.000000 11 H 3.469619 2.743156 3.319207 2.475832 1.762742 12 H 2.881326 2.772236 3.923159 3.041968 1.756001 13 H 3.033047 2.542334 3.524419 2.282441 3.437085 14 C 2.358250 2.672941 2.311131 4.540493 5.942957 15 O 3.494700 2.253357 1.198358 2.235336 4.318092 16 N 3.556656 4.013279 3.545291 5.862074 7.257038 17 O 2.355268 3.607130 4.146294 5.609903 6.245341 18 H 4.370243 4.602757 3.856469 6.284342 7.855721 19 C 4.044228 4.858665 4.699078 6.831707 7.992770 20 C 3.567455 4.682672 4.924686 6.708605 7.540570 21 C 4.696515 5.917307 6.275012 7.925704 8.572029 22 C 5.430425 6.210258 5.931763 8.149438 9.376794 23 C 5.917468 7.053806 7.227461 9.071156 9.860469 24 C 6.239581 7.194763 7.097664 9.185149 10.236144 25 O 6.110913 6.649449 6.090179 8.455764 9.911189 26 H 7.296442 8.215618 8.043079 10.188354 11.292453 27 C 7.421885 7.949370 7.327084 9.737962 11.144921 28 C 8.466579 8.958361 8.298802 10.682378 12.263384 29 H 7.611408 7.998467 7.239419 9.693347 11.113755 30 H 7.676806 8.341280 7.849799 10.216358 11.428615 31 N 9.808632 10.302039 9.608368 12.023757 13.562301 32 H 8.438421 9.036918 8.507889 10.808719 12.364453 33 H 8.450020 8.795839 8.021823 10.393678 12.141774 34 H 10.135460 10.532759 9.739153 12.186517 13.746196 35 H 1.071602 2.083212 3.358701 3.591991 3.827153 36 H 4.805464 6.123106 6.696546 8.073524 8.462964 37 H 6.814122 8.005643 8.253561 10.015847 10.695081 38 C 10.420583 11.052161 10.480910 12.870996 14.252319 39 N 9.965008 10.729257 10.310510 12.627575 13.884935 40 N 11.678539 12.275633 11.649545 14.069533 15.438693 41 H 10.709276 11.535832 11.176809 13.466800 14.632300 42 H 12.165954 12.680555 11.971671 14.406095 15.890094 43 H 12.300995 12.971334 12.414264 14.811648 16.105921 11 12 13 14 15 11 H 0.000000 12 H 1.765237 0.000000 13 H 4.038659 3.496254 0.000000 14 C 4.848643 4.912688 4.775900 0.000000 15 O 3.379711 4.386118 3.864502 3.409981 0.000000 16 N 6.092421 6.142139 6.013253 1.341700 4.535672 17 O 5.483185 4.749528 5.097269 2.461387 5.342559 18 H 6.613498 6.871170 6.621189 2.022899 4.662132 19 C 6.933922 6.675658 6.633887 2.390256 5.781876 20 C 6.663970 6.071713 6.221622 2.792550 6.101570 21 C 7.798018 7.011933 7.219611 4.174301 7.460662 22 C 8.276657 8.056941 7.933337 3.649847 6.945327 23 C 8.995987 8.323018 8.418231 4.985540 8.377599 24 C 9.224832 8.799588 8.746141 4.793343 8.169341 25 O 8.710246 8.738045 8.464136 3.989315 6.949097 26 H 10.249689 9.864649 9.761084 5.747257 9.076390 27 C 9.849255 9.946375 9.854248 5.276882 8.122429 28 C 11.049905 11.127515 10.652929 6.323106 9.043864 29 H 9.711598 9.991158 10.058026 5.368652 7.925329 30 H 10.126402 10.112421 10.277006 5.692133 8.720109 31 N 12.279830 12.401822 12.071140 7.646115 10.317474 32 H 11.261604 11.181177 10.549679 6.451777 9.329382 33 H 10.949190 11.133904 10.424438 6.237292 8.664395 34 H 12.387044 12.641894 12.411159 7.892880 10.365107 35 H 3.595899 2.478620 2.917379 3.363536 4.332825 36 H 7.848471 6.847400 7.193808 4.792734 7.894837 37 H 9.893155 9.113537 9.246548 6.036559 9.414925 38 C 12.980777 12.975508 12.817079 8.386217 11.275128 39 N 12.690412 12.520495 12.405942 8.105629 11.203493 40 N 14.103792 14.168653 14.114449 9.602899 12.395465 41 H 13.447132 13.212793 13.197069 8.938804 12.098512 42 H 14.547746 14.691930 14.497053 10.014480 12.650353 43 H 14.792632 14.777148 14.778214 10.306020 13.204804 16 17 18 19 20 16 N 0.000000 17 O 2.768636 0.000000 18 H 0.996463 3.764740 0.000000 19 C 1.398395 2.379731 2.072987 0.000000 20 C 2.405959 1.361350 3.298640 1.380480 0.000000 21 C 3.677298 2.361250 4.470419 2.402657 1.382806 22 C 2.420281 3.645180 2.604748 1.391157 2.396494 23 C 4.155872 3.618121 4.722663 2.757518 2.380621 24 C 3.685003 4.133358 3.980432 2.405969 2.772271 25 O 2.656902 4.684382 2.304529 2.305198 3.582308 26 H 4.557624 5.207732 4.685611 3.383287 3.846676 27 C 3.940042 5.904805 3.480398 3.555470 4.736879 28 C 5.012567 6.977350 4.488474 4.620642 5.766367 29 H 4.093717 6.315963 3.466942 4.023938 5.279644 30 H 4.370947 5.925399 4.105613 3.718891 4.690895 31 N 6.320965 8.252676 5.767043 5.906606 7.009615 32 H 5.169715 6.813801 4.806564 4.561491 5.548441 33 H 5.001792 7.215690 4.338548 4.870206 6.108893 34 H 6.591421 8.710309 5.936002 6.347078 7.527509 35 H 4.465312 2.633308 5.340105 4.725138 3.968654 36 H 4.527768 2.571961 5.394635 3.366142 2.123131 37 H 5.230239 4.485493 5.781809 3.831888 3.355435 38 C 7.045220 8.637649 6.634084 6.400673 7.327218 39 N 6.786860 8.010759 6.549232 5.924064 6.663105 40 N 8.262698 9.914707 7.796145 7.679107 8.617264 41 H 7.636277 8.660519 7.456378 6.692112 7.309111 42 H 8.682944 10.514102 8.127687 8.214315 9.236157 43 H 8.966535 10.426549 8.571216 8.271662 9.104626 21 22 23 24 25 21 C 0.000000 22 C 2.777587 0.000000 23 C 1.381469 2.388050 0.000000 24 C 2.415089 1.383066 1.388749 0.000000 25 O 4.123624 1.351280 3.662710 2.428433 0.000000 26 H 3.385967 2.140433 2.143050 1.074435 2.717085 27 C 5.051526 2.395330 4.303060 2.946489 1.417887 28 C 5.959585 3.382014 5.053858 3.676193 2.394401 29 H 5.765616 3.116101 5.159545 3.865176 2.021196 30 H 4.764063 2.484344 3.867434 2.596635 2.064835 31 N 7.082476 4.619239 6.046062 4.704861 3.697725 32 H 5.561725 3.268364 4.559060 3.262582 2.624207 33 H 6.484987 3.816819 5.729118 4.370453 2.640085 34 H 7.718915 5.147798 6.760626 5.401741 4.091663 35 H 4.872309 6.091261 6.193326 6.726029 6.913924 36 H 1.073538 3.850928 2.152520 3.396912 5.195794 37 H 2.128134 3.358324 1.074376 2.128934 4.546590 38 C 7.151816 5.036153 5.960069 4.753537 4.419786 39 N 6.288615 4.541177 5.008388 3.946887 4.261872 40 N 8.433402 6.336693 7.230787 6.062596 5.665779 41 H 6.785497 5.331535 5.451564 4.565652 5.184640 42 H 9.142317 6.891086 7.972641 6.742799 6.074635 43 H 8.781743 6.910574 7.514129 6.458394 6.383609 26 27 28 29 30 26 H 0.000000 27 C 2.744737 0.000000 28 C 3.169211 1.522483 0.000000 29 H 3.758951 1.085396 2.161728 0.000000 30 H 2.236546 1.078550 2.154548 1.755251 0.000000 31 N 3.982396 2.482801 1.448258 2.790228 2.726946 32 H 2.645252 2.142339 1.078516 3.046004 2.511779 33 H 4.028462 2.140559 1.083106 2.467598 3.039708 34 H 4.767924 2.810976 2.077560 2.723265 3.139135 35 H 7.797578 8.216873 9.259354 8.474569 8.383173 36 H 4.285016 6.110134 7.002272 6.817672 5.769384 37 H 2.454156 4.989245 5.590942 5.896266 4.413808 38 C 3.836651 3.178179 2.447357 3.631490 2.933546 39 N 2.925987 3.239998 2.760484 3.962875 2.721287 40 N 5.138771 4.333811 3.645041 4.549358 4.067260 41 H 3.516171 4.177414 3.758451 4.859485 3.532622 42 H 5.849895 4.758145 3.875344 4.870958 4.691786 43 H 5.470421 5.090983 4.442498 5.390882 4.679282 31 32 33 34 35 31 N 0.000000 32 H 2.054904 0.000000 33 H 2.066010 1.746517 0.000000 34 H 0.997285 2.924888 2.389359 0.000000 35 H 10.596663 9.152231 9.306191 10.975859 0.000000 36 H 8.096889 6.556844 7.540193 8.752621 4.741255 37 H 6.424654 4.986646 6.360455 7.203022 6.982545 38 C 1.377100 2.618204 3.311211 2.008329 11.122487 39 N 2.301493 2.521959 3.778852 3.105482 10.573469 40 N 2.290805 3.939967 4.351217 2.412181 12.396957 41 H 3.156541 3.474499 4.763076 3.868830 11.262355 42 H 2.435710 4.251239 4.362334 2.335695 12.931485 43 H 3.175606 4.571359 5.215635 3.399859 12.966670 36 37 38 39 40 36 H 0.000000 37 H 2.481362 0.000000 38 C 8.088841 6.121214 0.000000 39 N 7.154592 5.025968 1.266674 0.000000 40 N 9.351168 7.330509 1.381328 2.367186 0.000000 41 H 7.564667 5.284246 1.885335 1.002320 2.474844 42 H 10.093683 8.129649 2.017243 3.156842 0.996584 43 H 9.636701 7.473751 2.017059 2.576595 0.995400 41 42 43 41 H 0.000000 42 H 3.353785 0.000000 43 H 2.277789 1.654929 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.903839 -0.425343 -0.120853 2 6 0 -6.513799 -0.005684 1.202825 3 8 0 -6.314070 0.500844 -1.076476 4 7 0 -2.422515 -1.708414 0.030485 5 6 0 -2.413350 0.692550 0.087748 6 6 0 -3.738524 0.695082 0.003932 7 7 0 -4.436029 -0.477053 -0.079055 8 6 0 -3.792523 -1.717225 -0.021645 9 1 0 -6.213537 -1.423698 -0.372978 10 1 0 -7.592449 -0.012599 1.111055 11 1 0 -6.223124 -0.688914 1.991286 12 1 0 -6.201112 0.997148 1.469010 13 1 0 -6.022034 0.227738 -1.936828 14 6 0 -1.770421 -0.602215 0.074190 15 8 0 -4.433585 -2.729698 -0.022467 16 7 0 -0.429190 -0.603741 0.109621 17 8 0 -1.699450 1.853804 0.220331 18 1 0 0.055228 -1.473460 0.066411 19 6 0 0.304110 0.584177 0.028195 20 6 0 -0.347329 1.800520 0.071324 21 6 0 0.361330 2.986032 0.004118 22 6 0 1.688937 0.548468 -0.099466 23 6 0 1.736989 2.936001 -0.112138 24 6 0 2.412967 1.724482 -0.174581 25 8 0 2.208866 -0.695291 -0.192721 26 1 0 3.482556 1.703377 -0.274293 27 6 0 3.486077 -0.967116 0.359770 28 6 0 4.460347 -1.270149 -0.770241 29 1 0 3.371807 -1.826699 1.012567 30 1 0 3.834387 -0.134638 0.950475 31 7 0 5.809609 -1.528173 -0.311584 32 1 0 4.495617 -0.436671 -1.453810 33 1 0 4.112319 -2.135422 -1.320965 34 1 0 5.922138 -2.362934 0.222353 35 1 0 -4.310042 1.601359 -0.015019 36 1 0 -0.172803 3.916316 0.046043 37 1 0 2.298717 3.850324 -0.164647 38 6 0 6.614945 -0.483056 0.082839 39 7 0 6.226408 0.717442 -0.028095 40 7 0 7.811860 -0.917071 0.618651 41 1 0 6.947409 1.367571 0.221175 42 1 0 8.176725 -1.752787 0.216615 43 1 0 8.507616 -0.213343 0.725941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6327600 0.0796727 0.0722187 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2142.4110712763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.89D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000794 -0.000011 0.000467 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64587634 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0014 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 -0.000090107 0.001326194 -0.001019024 2 6 0.000049183 0.000086228 -0.000734582 3 8 -0.001662139 -0.000301548 0.000553968 4 7 0.001992892 -0.001109052 -0.001858047 5 6 0.000515607 0.001497106 0.000111627 6 6 -0.003669047 0.000032722 0.000674592 7 7 0.004403466 -0.002053601 0.000874592 8 6 -0.003058881 0.004007635 0.001135806 9 1 -0.000008352 -0.000642760 -0.000841434 10 1 0.000187143 -0.000427908 0.000715137 11 1 -0.000043452 0.000411730 -0.000793246 12 1 -0.000187609 -0.000043295 0.000829801 13 1 0.001608001 -0.000229335 -0.000365077 14 6 -0.002554996 -0.002375615 0.003261729 15 8 0.002252746 -0.001943133 -0.000543574 16 7 0.000511615 0.001988868 -0.000605799 17 8 0.000503863 -0.001502589 -0.000794662 18 1 0.000109994 -0.001763081 -0.000117112 19 6 -0.002069894 0.001434679 -0.000040840 20 6 -0.000086436 0.000620775 0.000799697 21 6 0.000806609 -0.000646492 -0.000100130 22 6 0.000776278 -0.005639356 -0.001313607 23 6 -0.000467547 0.001071519 -0.000500938 24 6 -0.000724529 0.000092372 0.001651973 25 8 0.001383916 0.007407820 0.001479621 26 1 0.000262838 -0.000368084 -0.000575798 27 6 -0.000415488 -0.001050141 -0.000315466 28 6 -0.001556743 0.000139439 -0.000553820 29 1 -0.000329188 -0.000434081 -0.000805014 30 1 0.000254595 -0.000161895 0.000115377 31 7 0.001648587 -0.000434901 0.000365418 32 1 0.000128104 -0.000702198 0.000088734 33 1 0.000170269 0.000697230 -0.000472022 34 1 -0.000690998 0.000986698 -0.000720280 35 1 -0.000008445 0.000357554 -0.000330049 36 1 -0.000059353 0.000160790 0.000049248 37 1 -0.000132137 -0.000294421 0.000069122 38 6 0.000199395 -0.005658495 0.003711299 39 7 0.000808532 0.002979671 -0.002213508 40 7 0.000583433 0.001454140 -0.000364268 41 1 -0.000180691 -0.000195692 0.000025491 42 1 -0.000370290 0.000700792 -0.001209040 43 1 -0.000790746 0.000523711 0.000674102 ------------------------------------------------------------------- Cartesian Forces: Max 0.007407820 RMS 0.001567155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005375211 RMS 0.000955219 Search for a local minimum. Step number 33 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 33 DE= -2.29D-04 DEPred=-1.86D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.39D-02 DXNew= 5.0454D+00 2.8183D-01 Trust test= 1.23D+00 RLast= 9.39D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00262 0.00265 0.00488 0.00712 Eigenvalues --- 0.00842 0.00901 0.00957 0.01166 0.01217 Eigenvalues --- 0.01316 0.01348 0.01481 0.01576 0.01646 Eigenvalues --- 0.01857 0.01899 0.01984 0.02081 0.02106 Eigenvalues --- 0.02164 0.02207 0.02316 0.02382 0.02457 Eigenvalues --- 0.02577 0.02653 0.02720 0.03045 0.03162 Eigenvalues --- 0.04167 0.04800 0.05201 0.05431 0.05456 Eigenvalues --- 0.05533 0.05756 0.05765 0.06060 0.08384 Eigenvalues --- 0.08682 0.09585 0.11690 0.13269 0.13953 Eigenvalues --- 0.14123 0.14606 0.15725 0.15773 0.15851 Eigenvalues --- 0.15988 0.16009 0.16019 0.16041 0.16109 Eigenvalues --- 0.16216 0.16339 0.17062 0.19156 0.21287 Eigenvalues --- 0.21695 0.22158 0.22317 0.22785 0.23571 Eigenvalues --- 0.23664 0.23863 0.24560 0.24659 0.24877 Eigenvalues --- 0.24945 0.25375 0.25770 0.26056 0.26429 Eigenvalues --- 0.27942 0.28348 0.29746 0.31037 0.32631 Eigenvalues --- 0.33475 0.33543 0.33602 0.33716 0.33820 Eigenvalues --- 0.34069 0.34347 0.34628 0.35064 0.35524 Eigenvalues --- 0.36494 0.37171 0.37465 0.37558 0.38818 Eigenvalues --- 0.38928 0.38940 0.39156 0.39503 0.39900 Eigenvalues --- 0.41045 0.42098 0.42387 0.43043 0.43787 Eigenvalues --- 0.44569 0.45228 0.46971 0.48212 0.48754 Eigenvalues --- 0.49083 0.49607 0.51515 0.52901 0.56595 Eigenvalues --- 0.56889 0.57486 0.57983 0.58861 0.66784 Eigenvalues --- 0.73670 0.82692 0.94381 RFO step: Lambda=-6.49255990D-04 EMin= 4.94712218D-04 Quartic linear search produced a step of 0.28233. Iteration 1 RMS(Cart)= 0.05150892 RMS(Int)= 0.00052624 Iteration 2 RMS(Cart)= 0.00181176 RMS(Int)= 0.00003442 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00003442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86609 0.00002 -0.00016 0.00057 0.00041 2.86650 R2 2.63163 0.00039 -0.00053 0.00167 0.00114 2.63276 R3 2.77660 -0.00055 0.00047 -0.00038 0.00009 2.77669 R4 2.03195 0.00052 0.00029 0.00056 0.00085 2.03280 R5 2.04576 0.00055 0.00003 0.00059 0.00062 2.04638 R6 2.04664 0.00006 -0.00022 -0.00007 -0.00030 2.04634 R7 2.04780 0.00065 -0.00004 0.00047 0.00043 2.04824 R8 1.79283 -0.00002 -0.00034 0.00005 -0.00029 1.79254 R9 2.59087 -0.00087 -0.00003 -0.00210 -0.00212 2.58874 R10 2.42799 0.00240 0.00006 0.00199 0.00205 2.43004 R11 2.50922 0.00029 0.00020 0.00034 0.00054 2.50976 R12 2.73192 -0.00163 -0.00001 -0.00310 -0.00311 2.72881 R13 2.58813 -0.00123 0.00035 -0.00135 -0.00101 2.58712 R14 2.58230 0.00347 0.00001 0.00175 0.00176 2.58406 R15 2.02503 -0.00043 -0.00017 -0.00065 -0.00082 2.02422 R16 2.64253 0.00014 -0.00027 0.00101 0.00074 2.64326 R17 2.26457 0.00264 -0.00009 0.00205 0.00196 2.26653 R18 2.53545 0.00188 0.00011 0.00133 0.00145 2.53689 R19 1.88304 -0.00109 0.00027 -0.00114 -0.00087 1.88217 R20 2.64258 0.00141 -0.00021 0.00284 0.00263 2.64522 R21 2.57258 0.00089 0.00015 0.00096 0.00111 2.57368 R22 2.60873 0.00139 -0.00011 0.00159 0.00149 2.61021 R23 2.62891 0.00101 -0.00032 0.00118 0.00087 2.62977 R24 2.61312 -0.00062 0.00015 -0.00118 -0.00105 2.61208 R25 2.61060 -0.00010 0.00011 0.00001 0.00011 2.61071 R26 2.02869 -0.00006 0.00007 -0.00009 -0.00002 2.02867 R27 2.61362 0.00108 -0.00005 0.00191 0.00187 2.61549 R28 2.55355 0.00433 0.00043 0.00268 0.00311 2.55666 R29 2.62435 -0.00077 0.00013 -0.00129 -0.00116 2.62320 R30 2.03028 0.00010 0.00002 0.00005 0.00007 2.03034 R31 2.03039 -0.00026 0.00005 -0.00090 -0.00085 2.02953 R32 2.67942 -0.00117 0.00044 -0.00578 -0.00534 2.67408 R33 2.87708 0.00075 0.00021 0.00307 0.00328 2.88036 R34 2.05110 -0.00059 -0.00028 -0.00141 -0.00168 2.04942 R35 2.03816 -0.00010 0.00056 0.00186 0.00243 2.04059 R36 2.73681 0.00014 -0.00037 0.00077 0.00040 2.73721 R37 2.03810 0.00020 -0.00007 0.00040 0.00033 2.03843 R38 2.04677 0.00031 0.00001 0.00006 0.00007 2.04684 R39 1.88460 -0.00001 -0.00011 -0.00062 -0.00073 1.88387 R40 2.60234 0.00004 -0.00097 -0.00098 -0.00194 2.60040 R41 2.39367 -0.00308 -0.00041 -0.00138 -0.00179 2.39188 R42 2.61033 0.00268 0.00049 0.00387 0.00436 2.61469 R43 1.89411 0.00005 -0.00006 -0.00016 -0.00022 1.89389 R44 1.88327 0.00116 0.00016 0.00067 0.00083 1.88411 R45 1.88103 0.00110 0.00011 0.00066 0.00077 1.88180 A1 1.87172 0.00093 -0.00017 0.00549 0.00533 1.87704 A2 1.96781 -0.00178 0.00041 -0.00446 -0.00405 1.96376 A3 1.92380 0.00015 -0.00018 -0.00111 -0.00129 1.92251 A4 1.91474 0.00070 -0.00001 0.00080 0.00079 1.91554 A5 1.95170 -0.00079 -0.00047 -0.00240 -0.00287 1.94883 A6 1.83560 0.00073 0.00041 0.00137 0.00178 1.83738 A7 1.90177 0.00104 -0.00023 0.00229 0.00206 1.90383 A8 1.93144 -0.00163 -0.00015 -0.00401 -0.00416 1.92729 A9 1.93306 0.00090 0.00025 0.00221 0.00245 1.93552 A10 1.90192 0.00019 -0.00018 0.00064 0.00046 1.90237 A11 1.89045 -0.00068 -0.00023 -0.00096 -0.00119 1.88926 A12 1.90448 0.00018 0.00053 -0.00012 0.00041 1.90489 A13 1.91789 -0.00151 -0.00054 -0.00071 -0.00125 1.91664 A14 2.11061 -0.00014 -0.00002 -0.00101 -0.00105 2.10956 A15 2.03192 0.00036 -0.00007 0.00148 0.00140 2.03332 A16 2.12317 -0.00014 -0.00031 -0.00030 -0.00061 2.12256 A17 2.12760 -0.00021 0.00040 -0.00098 -0.00061 2.12700 A18 2.10786 -0.00023 0.00011 -0.00094 -0.00084 2.10702 A19 2.13530 -0.00005 -0.00032 0.00021 -0.00011 2.13519 A20 2.03995 0.00028 0.00024 0.00070 0.00094 2.04089 A21 2.07311 0.00096 0.00184 0.00286 0.00464 2.07774 A22 2.08529 -0.00009 -0.00157 -0.00051 -0.00216 2.08312 A23 2.12157 -0.00085 -0.00013 -0.00077 -0.00098 2.12058 A24 2.04396 0.00063 0.00023 0.00178 0.00200 2.04596 A25 2.14124 0.00132 0.00068 0.00064 0.00132 2.14256 A26 2.09798 -0.00194 -0.00091 -0.00242 -0.00333 2.09465 A27 2.14802 0.00024 -0.00009 0.00056 0.00044 2.14846 A28 2.10281 -0.00114 0.00006 -0.00268 -0.00264 2.10017 A29 2.03235 0.00089 0.00007 0.00212 0.00216 2.03452 A30 2.07809 -0.00106 0.00071 -0.00585 -0.00514 2.07295 A31 2.11964 0.00003 -0.00049 0.00116 0.00067 2.12031 A32 2.07600 0.00100 -0.00049 0.00418 0.00368 2.07969 A33 2.06456 0.00041 -0.00018 0.00221 0.00200 2.06656 A34 2.09348 -0.00198 0.00057 -0.00380 -0.00325 2.09024 A35 2.10080 0.00232 -0.00076 0.00478 0.00400 2.10480 A36 2.08890 -0.00034 0.00020 -0.00097 -0.00075 2.08814 A37 2.10203 0.00093 -0.00008 0.00193 0.00184 2.10387 A38 2.07233 -0.00134 0.00050 -0.00346 -0.00297 2.06936 A39 2.10835 0.00042 -0.00043 0.00172 0.00129 2.10964 A40 2.07529 0.00020 0.00021 -0.00054 -0.00034 2.07495 A41 2.07835 0.00004 0.00006 0.00023 0.00029 2.07865 A42 2.12954 -0.00024 -0.00027 0.00031 0.00005 2.12959 A43 2.09933 -0.00117 0.00039 -0.00171 -0.00136 2.09798 A44 1.99652 0.00538 -0.00174 0.00769 0.00587 2.00239 A45 2.18642 -0.00419 0.00132 -0.00508 -0.00385 2.18257 A46 2.11775 -0.00036 0.00009 -0.00029 -0.00020 2.11755 A47 2.08741 -0.00012 -0.00027 -0.00037 -0.00064 2.08677 A48 2.07799 0.00047 0.00018 0.00067 0.00085 2.07884 A49 2.07662 0.00125 -0.00047 0.00188 0.00142 2.07804 A50 2.10537 -0.00101 0.00023 -0.00011 0.00011 2.10547 A51 2.10118 -0.00024 0.00023 -0.00173 -0.00151 2.09967 A52 2.08997 0.00175 -0.00427 -0.00003 -0.00430 2.08567 A53 1.90221 0.00076 0.00098 0.00370 0.00465 1.90686 A54 1.86643 -0.00043 -0.00224 -0.00690 -0.00914 1.85729 A55 1.93514 -0.00019 -0.00076 0.00072 -0.00009 1.93506 A56 1.93493 -0.00004 -0.00027 -0.00460 -0.00487 1.93006 A57 1.93207 -0.00039 0.00200 0.00402 0.00601 1.93808 A58 1.89217 0.00029 0.00015 0.00262 0.00277 1.89494 A59 1.97859 -0.00018 -0.00038 0.00303 0.00262 1.98121 A60 1.91509 -0.00076 0.00057 0.00355 0.00408 1.91917 A61 1.90793 0.00091 -0.00001 -0.00464 -0.00466 1.90327 A62 1.88382 0.00083 -0.00032 0.00710 0.00675 1.89057 A63 1.89448 -0.00079 0.00029 -0.00821 -0.00793 1.88655 A64 1.88138 -0.00001 -0.00014 -0.00100 -0.00112 1.88026 A65 2.00844 0.00113 0.00066 0.00599 0.00642 2.01485 A66 2.09477 0.00013 0.00014 0.01241 0.01233 2.10710 A67 1.99975 -0.00098 0.00020 0.00186 0.00179 2.00154 A68 2.11158 0.00139 -0.00030 0.00425 0.00394 2.11552 A69 1.95992 -0.00040 -0.00010 -0.00189 -0.00200 1.95792 A70 2.21123 -0.00097 0.00036 -0.00210 -0.00175 2.20948 A71 1.95229 0.00047 -0.00009 0.00107 0.00097 1.95327 A72 2.00892 0.00025 -0.00100 0.00022 -0.00079 2.00812 A73 2.01012 -0.00005 -0.00090 -0.00148 -0.00239 2.00773 A74 1.96107 -0.00027 -0.00087 -0.00140 -0.00229 1.95877 D1 1.05722 -0.00010 0.00023 0.00332 0.00356 1.06078 D2 -3.13505 -0.00020 -0.00023 0.00311 0.00288 -3.13217 D3 -1.02059 -0.00046 0.00051 0.00174 0.00225 -1.01834 D4 -3.11653 0.00030 0.00037 0.00528 0.00565 -3.11088 D5 -1.02561 0.00020 -0.00010 0.00506 0.00497 -1.02065 D6 1.08885 -0.00006 0.00064 0.00370 0.00433 1.09319 D7 -1.07120 0.00020 0.00102 0.00346 0.00449 -1.06672 D8 1.01971 0.00009 0.00056 0.00325 0.00381 1.02352 D9 3.13418 -0.00017 0.00129 0.00188 0.00318 3.13735 D10 -3.04683 0.00031 0.00526 0.03779 0.04306 -3.00378 D11 1.09368 0.00149 0.00486 0.03932 0.04418 1.13786 D12 -0.93595 0.00063 0.00464 0.03856 0.04321 -0.89274 D13 -1.22861 -0.00067 -0.00354 -0.03124 -0.03479 -1.26339 D14 1.82818 -0.00055 -0.00181 -0.01047 -0.01227 1.81591 D15 0.85609 -0.00018 -0.00349 -0.02665 -0.03015 0.82594 D16 -2.37031 -0.00006 -0.00176 -0.00588 -0.00763 -2.37795 D17 2.95775 -0.00034 -0.00381 -0.02828 -0.03210 2.92564 D18 -0.26865 -0.00021 -0.00208 -0.00752 -0.00959 -0.27824 D19 0.04356 0.00038 -0.00104 -0.00408 -0.00511 0.03845 D20 -3.10111 -0.00009 -0.00037 -0.00641 -0.00676 -3.10787 D21 0.01299 -0.00037 0.00150 -0.00947 -0.00797 0.00502 D22 -3.12826 -0.00010 -0.00412 0.00570 0.00156 -3.12670 D23 0.00876 0.00018 0.00224 0.00004 0.00229 0.01105 D24 -3.11874 0.00016 0.00029 0.00235 0.00266 -3.11608 D25 -3.09973 -0.00010 0.00156 -0.00647 -0.00492 -3.10464 D26 0.05595 -0.00012 -0.00039 -0.00416 -0.00455 0.05141 D27 -0.04073 0.00011 -0.00208 0.01173 0.00965 -0.03108 D28 3.10054 -0.00015 0.00333 -0.00287 0.00045 3.10099 D29 3.06768 0.00039 -0.00141 0.01827 0.01687 3.08455 D30 -0.07424 0.00013 0.00400 0.00368 0.00767 -0.06657 D31 -2.94886 -0.00002 -0.00257 -0.00442 -0.00698 -2.95584 D32 0.22765 -0.00033 -0.00327 -0.01134 -0.01461 0.21304 D33 3.10331 -0.00005 -0.00029 0.00770 0.00745 3.11076 D34 0.04836 -0.00022 -0.00198 -0.01354 -0.01551 0.03284 D35 -0.05163 -0.00004 0.00155 0.00550 0.00709 -0.04454 D36 -3.10658 -0.00021 -0.00014 -0.01573 -0.01587 -3.12245 D37 -3.12935 -0.00026 -0.00062 -0.00586 -0.00642 -3.13577 D38 0.01524 0.00019 -0.00128 -0.00358 -0.00482 0.01041 D39 -0.07500 -0.00004 0.00126 0.01569 0.01695 -0.05805 D40 3.06959 0.00041 0.00061 0.01796 0.01854 3.08814 D41 0.04042 -0.00003 0.00443 -0.00573 -0.00130 0.03912 D42 3.03312 -0.00021 0.00228 -0.00929 -0.00701 3.02612 D43 -3.10086 0.00023 -0.00082 0.00846 0.00763 -3.09323 D44 -0.10815 0.00005 -0.00298 0.00490 0.00192 -0.10623 D45 0.13650 -0.00028 0.00142 -0.00610 -0.00466 0.13184 D46 -3.00244 -0.00017 0.00058 -0.00462 -0.00403 -3.00647 D47 3.12938 -0.00063 -0.00064 -0.01049 -0.01113 3.11826 D48 -0.00956 -0.00052 -0.00148 -0.00901 -0.01049 -0.02006 D49 -0.19895 0.00018 0.00153 0.01019 0.01173 -0.18722 D50 2.97551 -0.00015 0.00188 0.00382 0.00573 2.98124 D51 0.02352 -0.00002 -0.00056 -0.00207 -0.00263 0.02088 D52 3.13156 0.00029 -0.00090 0.00434 0.00343 3.13499 D53 -3.12071 -0.00012 0.00028 -0.00352 -0.00325 -3.12396 D54 -0.01266 0.00018 -0.00006 0.00288 0.00281 -0.00985 D55 -3.13716 -0.00025 0.00100 -0.00150 -0.00050 -3.13766 D56 0.04809 -0.00060 0.00176 -0.02280 -0.02109 0.02700 D57 0.00707 -0.00013 0.00016 -0.00002 0.00014 0.00721 D58 -3.09086 -0.00049 0.00092 -0.02132 -0.02045 -3.11131 D59 3.11257 0.00029 -0.00019 0.00442 0.00421 3.11678 D60 -0.02659 0.00022 -0.00005 0.00405 0.00399 -0.02261 D61 0.00396 -0.00005 0.00015 -0.00198 -0.00183 0.00214 D62 -3.13520 -0.00012 0.00029 -0.00234 -0.00205 -3.13725 D63 0.01049 -0.00014 -0.00033 -0.00180 -0.00213 0.00836 D64 -3.14094 -0.00010 0.00026 -0.00100 -0.00075 3.14149 D65 -3.13361 -0.00006 -0.00047 -0.00143 -0.00190 -3.13551 D66 -0.00186 -0.00002 0.00011 -0.00063 -0.00052 -0.00238 D67 0.00696 -0.00005 -0.00033 -0.00365 -0.00397 0.00299 D68 -3.14044 0.00014 -0.00123 0.00415 0.00294 -3.13751 D69 3.09985 0.00062 -0.00126 0.02046 0.01914 3.11898 D70 -0.04756 0.00080 -0.00216 0.02826 0.02605 -0.02151 D71 -2.56050 -0.00022 -0.01118 -0.01444 -0.02562 -2.58612 D72 0.62727 -0.00070 -0.01034 -0.03710 -0.04745 0.57982 D73 -0.01591 0.00018 0.00042 0.00459 0.00501 -0.01090 D74 3.13148 -0.00001 0.00132 -0.00319 -0.00189 3.12960 D75 3.13547 0.00014 -0.00016 0.00380 0.00364 3.13912 D76 -0.00032 -0.00004 0.00074 -0.00398 -0.00325 -0.00357 D77 -1.97013 0.00127 0.00419 -0.02030 -0.01611 -1.98624 D78 2.22038 0.00115 0.00526 -0.01290 -0.00763 2.21274 D79 0.16081 0.00116 0.00685 -0.01235 -0.00551 0.15530 D80 3.11469 0.00038 0.00091 0.05982 0.06074 -3.10776 D81 1.00723 -0.00001 0.00117 0.04614 0.04731 1.05455 D82 -1.05253 -0.00009 0.00101 0.04801 0.04904 -1.00350 D83 -1.11872 0.00029 -0.00139 0.05096 0.04957 -1.06915 D84 3.05701 -0.00011 -0.00113 0.03728 0.03614 3.09315 D85 0.99725 -0.00019 -0.00129 0.03915 0.03787 1.03511 D86 0.98190 0.00037 -0.00006 0.05388 0.05381 1.03570 D87 -1.12556 -0.00003 0.00020 0.04020 0.04038 -1.08518 D88 3.09786 -0.00011 0.00004 0.04207 0.04211 3.13997 D89 1.16708 0.00073 0.00018 0.02342 0.02363 1.19071 D90 -1.33223 0.00062 -0.00146 -0.00899 -0.01049 -1.34272 D91 -2.99109 0.00023 0.00043 0.03491 0.03540 -2.95569 D92 0.79280 0.00012 -0.00121 0.00250 0.00127 0.79406 D93 -0.95643 0.00026 0.00024 0.03320 0.03347 -0.92296 D94 2.82745 0.00015 -0.00140 0.00079 -0.00066 2.82679 D95 -0.07962 0.00018 0.00182 0.00581 0.00762 -0.07200 D96 3.03171 0.00090 0.00035 0.01413 0.01449 3.04620 D97 -2.58192 -0.00065 0.00002 -0.02784 -0.02782 -2.60974 D98 0.52941 0.00007 -0.00144 -0.01952 -0.02095 0.50846 D99 -3.05211 0.00050 -0.00184 0.00685 0.00502 -3.04709 D100 0.12441 -0.00035 -0.00014 -0.00278 -0.00292 0.12148 D101 0.58441 0.00021 0.00410 0.02418 0.02829 0.61270 D102 2.90894 0.00000 0.00065 0.02065 0.02132 2.93026 D103 -2.58954 0.00103 0.00252 0.03322 0.03573 -2.55381 D104 -0.26501 0.00082 -0.00092 0.02969 0.02876 -0.23625 Item Value Threshold Converged? Maximum Force 0.005375 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.242669 0.001800 NO RMS Displacement 0.051130 0.001200 NO Predicted change in Energy=-3.522141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.480347 -6.761430 2.017003 2 6 0 6.929607 -6.898044 3.459380 3 8 0 5.574090 -7.787985 1.760323 4 7 0 5.940392 -3.286618 0.826417 5 6 0 4.013034 -4.039141 2.045343 6 6 0 4.600018 -5.214229 2.241541 7 7 0 5.849574 -5.462572 1.744764 8 6 0 6.567806 -4.483655 1.050228 9 1 0 7.329603 -6.807632 1.358376 10 1 0 7.412249 -7.858545 3.590375 11 1 0 7.631607 -6.113341 3.712486 12 1 0 6.082959 -6.848810 4.134331 13 1 0 5.364379 -7.807993 0.835440 14 6 0 4.756676 -3.067462 1.278505 15 8 0 7.683428 -4.712057 0.673701 16 7 0 4.145187 -1.896749 1.038242 17 8 0 2.780852 -3.755871 2.570473 18 1 0 4.611392 -1.218688 0.477078 19 6 0 2.809866 -1.681852 1.399000 20 6 0 2.142861 -2.627119 2.153633 21 6 0 0.826599 -2.434883 2.529286 22 6 0 2.145914 -0.525438 1.000917 23 6 0 0.182192 -1.278184 2.135063 24 6 0 0.826957 -0.319056 1.366121 25 8 0 2.880766 0.314118 0.235705 26 1 0 0.306777 0.569130 1.059561 27 6 0 2.656955 1.708879 0.319052 28 6 0 2.093276 2.207598 -1.006389 29 1 0 3.621626 2.162712 0.518041 30 1 0 1.991328 1.943529 1.136318 31 7 0 1.870350 3.638464 -1.037791 32 1 0 1.157746 1.713948 -1.217731 33 1 0 2.785194 1.957461 -1.801298 34 1 0 2.693449 4.200622 -1.020644 35 1 0 4.123688 -6.010349 2.776991 36 1 0 0.336996 -3.186339 3.119252 37 1 0 -0.840978 -1.117650 2.420916 38 6 0 0.781564 4.194464 -0.406140 39 7 0 -0.093755 3.470019 0.151587 40 7 0 0.805376 5.577364 -0.444401 41 1 0 -0.866131 4.011016 0.490954 42 1 0 1.185584 5.970233 -1.278160 43 1 0 -0.043398 6.021134 -0.171850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516888 0.000000 3 O 1.393199 2.348662 0.000000 4 N 3.712596 4.577493 4.611797 0.000000 5 C 3.674139 4.321947 4.070867 2.401412 0.000000 6 C 2.445381 3.121754 2.793673 2.741325 1.328110 7 N 1.469361 2.483336 2.341726 2.363554 2.342942 8 C 2.475997 3.429897 3.522827 1.369904 2.777536 9 H 1.075714 2.140652 2.050483 3.822359 4.374482 10 H 2.132511 1.082897 2.594783 5.541512 5.341314 11 H 2.149437 1.082879 3.293744 4.379494 4.491741 12 H 2.156069 1.083880 2.603250 4.863316 4.067272 13 H 1.933073 3.187947 0.948572 4.557928 4.182612 14 C 4.142683 4.914388 4.814941 1.285923 1.444023 15 O 2.729797 3.620330 3.884764 2.256851 3.975677 16 N 5.484165 6.215131 6.104902 2.280211 2.370983 17 O 4.798540 5.279733 4.971566 3.639316 1.369042 18 H 6.048665 6.820801 6.762335 2.482863 3.282140 19 C 6.297338 6.958885 6.712402 3.564171 2.724368 20 C 5.993745 6.546657 6.209876 4.076479 2.345865 21 C 7.137669 7.617847 7.196226 5.456748 3.600169 22 C 7.662071 8.338937 8.066826 4.696022 4.113766 23 C 8.351448 8.880554 8.461117 6.237245 4.722953 24 C 8.595851 9.214508 8.858644 5.936743 4.944842 25 O 8.135932 8.876964 8.673093 4.761885 4.848473 26 H 9.631551 10.265461 9.903385 6.830722 5.995354 27 C 9.447090 10.109221 10.038793 5.999447 6.152948 28 C 10.432198 11.235920 10.939947 6.953120 7.212509 29 H 9.489968 10.084221 10.216250 5.930174 6.399128 30 H 9.833779 10.390218 10.388836 6.560913 6.380122 31 N 11.778864 12.523523 12.333324 8.246046 8.546486 32 H 10.517871 11.373484 10.893100 7.215116 7.204051 33 H 10.210419 11.102742 10.744153 6.660370 7.229348 34 H 11.988931 12.696300 12.639564 8.367379 8.890178 35 H 2.587575 3.021065 2.509435 3.811019 2.105520 36 H 7.192843 7.573305 7.102744 6.055179 3.923494 37 H 9.252956 9.740295 9.278084 7.296151 5.677816 38 C 12.584886 13.258371 13.085906 9.170565 9.178475 39 N 12.303704 12.952445 12.706500 9.083967 8.765815 40 N 13.802524 14.435426 14.360850 10.322478 10.438634 41 H 13.128029 13.732905 13.502006 9.984826 9.540828 42 H 14.177019 14.867100 14.757369 10.617285 10.919145 43 H 14.517034 15.123286 15.032672 11.110199 11.071573 6 7 8 9 10 6 C 0.000000 7 N 1.367425 0.000000 8 C 2.413536 1.398755 0.000000 9 H 3.281699 2.036902 2.464987 0.000000 10 H 4.089059 3.404251 4.307589 2.468414 0.000000 11 H 3.487494 2.733326 3.297752 2.472869 1.763170 12 H 2.907512 2.772392 3.916724 3.043312 1.755695 13 H 3.047783 2.561892 3.541977 2.266339 3.433074 14 C 2.358090 2.673644 2.310390 4.540397 5.945695 15 O 3.495385 2.252437 1.199397 2.232802 4.298943 16 N 3.558155 4.014872 3.544193 5.861720 7.261548 17 O 2.354649 3.607170 4.145098 5.610131 6.270724 18 H 4.367815 4.598986 3.849164 6.277074 7.850167 19 C 4.048729 4.863457 4.700409 6.833981 8.008470 20 C 3.569101 4.684729 4.923856 6.709055 7.562969 21 C 4.695344 5.917149 6.272682 7.923448 8.597256 22 C 5.435672 6.216566 5.934900 8.152568 9.392233 23 C 5.917852 7.055540 7.226892 9.069924 9.883967 24 C 6.242201 7.199014 7.099367 9.186190 10.254622 25 O 6.127139 6.667925 6.105435 8.471828 9.928775 26 H 7.299057 8.220312 8.045570 10.189504 11.310104 27 C 7.443177 7.978419 7.360492 9.769586 11.173629 28 C 8.480349 8.972743 8.308065 10.690445 12.277986 29 H 7.638519 8.038256 7.289540 9.742810 11.146015 30 H 7.698070 8.372968 7.890516 10.253258 11.466884 31 N 9.827272 10.315313 9.612217 12.027717 13.576221 32 H 8.474399 9.071497 8.533619 10.832611 12.404407 33 H 8.430378 8.776211 7.995457 10.366391 12.117498 34 H 10.144766 10.534985 9.732205 12.179299 13.745984 35 H 1.071169 2.084282 3.359496 3.595277 3.859022 36 H 4.801673 6.120372 6.692299 8.069138 8.491800 37 H 6.813117 8.006185 8.252202 10.013155 10.720217 38 C 10.493536 11.116179 10.531445 12.924258 14.325262 39 N 10.090370 10.846775 10.413686 12.735489 14.017907 40 N 11.750408 12.333554 11.690321 14.113954 15.506575 41 H 10.865012 11.679965 11.302019 13.600207 14.799475 42 H 12.212242 12.712195 11.986387 14.421309 15.928249 43 H 12.394319 13.048985 12.472052 14.875482 16.198349 11 12 13 14 15 11 H 0.000000 12 H 1.765554 0.000000 13 H 4.036033 3.509854 0.000000 14 C 4.844261 4.920707 4.799818 0.000000 15 O 3.346714 4.370718 3.871559 3.411211 0.000000 16 N 6.089856 6.153343 6.039070 1.342465 4.536298 17 O 5.512865 4.787049 5.109271 2.459058 5.342967 18 H 6.599029 6.873084 6.641864 2.020237 4.656146 19 C 6.945465 6.700196 6.661287 2.392593 5.784445 20 C 6.686561 6.104933 6.241576 2.791376 6.102053 21 C 7.825545 7.048989 7.234009 4.172543 7.459546 22 C 8.286742 8.081067 7.963762 3.654452 6.949742 23 C 9.020021 8.357511 8.436971 4.986091 8.378282 24 C 9.240261 8.827584 8.772343 4.796259 8.172460 25 O 8.716119 8.761328 8.514500 4.005191 6.965619 26 H 10.263847 9.891629 9.788042 5.751029 9.080463 27 C 9.871661 9.976367 9.907960 5.304980 8.162085 28 C 11.053457 11.151820 10.696005 6.335669 9.052852 29 H 9.735372 10.017148 10.126841 5.405679 7.986546 30 H 10.166736 10.150603 10.322799 5.725154 8.769883 31 N 12.282301 12.428992 12.113572 7.659344 10.317572 32 H 11.290897 11.234906 10.610308 6.484240 9.351769 33 H 10.909967 11.120133 10.438807 6.214643 8.637176 34 H 12.376015 12.655137 12.441292 7.897343 10.354059 35 H 3.631976 2.526683 2.922406 3.362546 4.333721 36 H 7.882297 6.889134 7.200698 4.789159 7.891679 37 H 9.920170 9.150021 9.261797 6.036605 9.414777 38 C 13.043657 13.064247 12.907466 8.448378 11.319359 39 N 12.814133 12.668554 12.548005 8.217985 11.300599 40 N 14.161558 14.255787 14.198250 9.659927 12.426985 41 H 13.604867 13.397756 13.365138 9.074196 12.215579 42 H 14.576369 14.751516 14.552291 10.048342 12.654765 43 H 14.874113 14.889960 14.882992 10.380116 13.252177 16 17 18 19 20 16 N 0.000000 17 O 2.768659 0.000000 18 H 0.996002 3.764369 0.000000 19 C 1.399789 2.382172 2.076044 0.000000 20 C 2.405586 1.361935 3.299721 1.381266 0.000000 21 C 3.677748 2.359197 4.473852 2.403737 1.382251 22 C 2.424661 3.647238 2.614113 1.391617 2.397046 23 C 4.158241 3.616841 4.729722 2.758515 2.379956 24 C 3.688804 4.132779 3.990199 2.406288 2.771089 25 O 2.670349 4.693180 2.324397 2.311316 3.588012 26 H 4.562281 5.206681 4.697371 3.383430 3.845024 27 C 3.966438 5.911661 3.523556 3.561844 4.736123 28 C 5.023597 6.987822 4.503445 4.628955 5.776044 29 H 4.126010 6.320522 3.523519 4.026875 5.272987 30 H 4.404142 5.929865 4.159200 3.725908 4.684945 31 N 6.334302 8.277969 5.779279 5.926753 7.036830 32 H 5.201092 6.848640 4.837396 4.594370 5.584031 33 H 4.976697 7.194064 4.314385 4.846351 6.088715 34 H 6.597309 8.729807 5.940589 6.361740 7.549651 35 H 4.466029 2.632211 5.337366 4.728729 3.969698 36 H 4.527246 2.568648 5.396591 3.367170 2.122803 37 H 5.232650 4.483327 5.789392 3.832923 3.354584 38 C 7.106551 8.721536 6.689534 6.473301 7.412122 39 N 6.896157 8.144191 6.650438 6.043908 6.796008 40 N 8.319552 10.005061 7.843546 7.753214 8.709316 41 H 7.766242 8.828896 7.573193 6.837123 7.475518 42 H 8.718623 10.580830 8.154607 8.268004 9.306345 43 H 9.038885 10.539760 8.631524 8.363294 9.218453 21 22 23 24 25 21 C 0.000000 22 C 2.778937 0.000000 23 C 1.381529 2.389376 0.000000 24 C 2.414473 1.384057 1.388137 0.000000 25 O 4.127606 1.352927 3.664054 2.428349 0.000000 26 H 3.384436 2.141015 2.141214 1.073983 2.714625 27 C 5.040447 2.391291 4.283094 2.925365 1.415060 28 C 5.971440 3.391391 5.066719 3.690033 2.397541 29 H 5.744142 3.104359 5.126816 3.832569 2.011439 30 H 4.739984 2.477504 3.827519 2.554967 2.063294 31 N 7.120323 4.644388 6.090181 4.746516 3.700541 32 H 5.600232 3.303592 4.598455 3.304363 2.653450 33 H 6.471688 3.798141 5.721884 4.364603 2.618986 34 H 7.753519 5.169346 6.803103 5.441316 4.088815 35 H 4.869920 6.095103 6.191999 6.726798 6.928339 36 H 1.073525 3.852262 2.152591 3.396299 5.199886 37 H 2.127830 3.359857 1.074412 2.128933 4.547141 38 C 7.250310 5.110648 6.063566 4.849208 4.458216 39 N 6.431825 4.658450 5.153228 4.084102 4.337575 40 N 8.546308 6.413282 7.351227 6.168162 5.698381 41 H 6.969200 5.469176 5.637173 4.730960 5.269862 42 H 9.234257 6.950552 8.074432 6.831983 6.095660 43 H 8.919488 7.001862 7.658511 6.581859 6.425486 26 27 28 29 30 26 H 0.000000 27 C 2.714906 0.000000 28 C 3.185012 1.524220 0.000000 29 H 3.717657 1.084506 2.159110 0.000000 30 H 2.175448 1.079835 2.161323 1.757322 0.000000 31 N 4.032921 2.486577 1.448468 2.768650 2.759382 32 H 2.687157 2.146940 1.078690 3.047129 2.507810 33 H 4.031690 2.138720 1.083143 2.474082 3.043026 34 H 4.817799 2.829293 2.081479 2.717009 3.199989 35 H 7.797944 8.232816 9.272065 8.494343 8.396603 36 H 4.283315 6.098073 7.014270 6.794663 5.743203 37 H 2.452724 4.964135 5.604778 5.856325 4.363825 38 C 3.939130 3.197049 2.455304 3.612212 2.984864 39 N 3.065941 3.270483 2.778078 3.955679 2.765400 40 N 5.252895 4.356189 3.651006 4.529615 4.136414 41 H 3.680435 4.212068 3.775240 4.853547 3.585536 42 H 5.950559 4.782798 3.880102 4.863934 4.763747 43 H 5.600298 5.111598 4.450268 5.366169 4.741126 31 32 33 34 35 31 N 0.000000 32 H 2.060083 0.000000 33 H 2.060498 1.745977 0.000000 34 H 0.996899 2.929296 2.376891 0.000000 35 H 10.617424 9.188002 9.286458 10.987791 0.000000 36 H 8.136960 6.595139 7.527560 8.789698 4.736160 37 H 6.475691 5.025196 6.358657 7.254001 6.979485 38 C 1.376071 2.636883 3.311371 2.008222 11.200014 39 N 2.302325 2.554422 3.793407 3.110693 10.703128 40 N 2.290331 3.955779 4.343334 2.406719 12.476525 41 H 3.156609 3.506024 4.775319 3.871884 11.425936 42 H 2.442095 4.256805 4.351409 2.339123 12.985032 43 H 3.176381 4.592218 5.212434 3.394856 13.069692 36 37 38 39 40 36 H 0.000000 37 H 2.480881 0.000000 38 C 8.191598 6.232450 0.000000 39 N 7.300663 5.172514 1.265727 0.000000 40 N 9.472143 7.466173 1.383635 2.367392 0.000000 41 H 7.756119 5.479836 1.885028 1.002204 2.474322 42 H 10.193143 8.247922 2.019161 3.151501 0.997026 43 H 9.785378 7.636806 2.017964 2.572030 0.995807 41 42 43 41 H 0.000000 42 H 3.343327 0.000000 43 H 2.270853 1.654361 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.915544 -0.449054 -0.128706 2 6 0 -6.534720 -0.074916 1.204557 3 8 0 -6.329533 0.496681 -1.064229 4 7 0 -2.425492 -1.706475 0.018932 5 6 0 -2.430519 0.693900 0.089353 6 6 0 -3.755959 0.690302 0.005273 7 7 0 -4.447583 -0.486473 -0.076630 8 6 0 -3.794200 -1.722579 -0.035987 9 1 0 -6.214557 -1.443294 -0.410196 10 1 0 -7.613462 -0.094347 1.111802 11 1 0 -6.234120 -0.777925 1.971397 12 1 0 -6.237617 0.924097 1.502048 13 1 0 -6.061619 0.227740 -1.933529 14 6 0 -1.780437 -0.595432 0.074485 15 8 0 -4.431082 -2.738742 -0.054619 16 7 0 -0.438467 -0.591725 0.110731 17 8 0 -1.722568 1.858921 0.215085 18 1 0 0.044879 -1.461087 0.059684 19 6 0 0.291664 0.600072 0.033678 20 6 0 -0.368621 1.812586 0.075278 21 6 0 0.330107 3.003373 0.008783 22 6 0 1.677681 0.574985 -0.088490 23 6 0 1.706537 2.964142 -0.103135 24 6 0 2.391987 1.758354 -0.159331 25 8 0 2.217508 -0.663717 -0.156433 26 1 0 3.461420 1.747024 -0.257438 27 6 0 3.507516 -0.891940 0.378534 28 6 0 4.468286 -1.233508 -0.754382 29 1 0 3.412071 -1.728013 1.062656 30 1 0 3.851854 -0.031571 0.932828 31 7 0 5.812372 -1.529470 -0.302833 32 1 0 4.518401 -0.414255 -1.454300 33 1 0 4.093869 -2.099493 -1.286436 34 1 0 5.912901 -2.372995 0.218864 35 1 0 -4.331247 1.593648 -0.015049 36 1 0 -0.211589 3.929393 0.047627 37 1 0 2.260511 3.883220 -0.155748 38 6 0 6.667585 -0.517937 0.069973 39 7 0 6.334291 0.697851 -0.043331 40 7 0 7.857473 -1.002602 0.583501 41 1 0 7.089546 1.315620 0.185502 42 1 0 8.190011 -1.841296 0.159152 43 1 0 8.577795 -0.323447 0.690819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6290862 0.0789826 0.0715731 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2138.3807158533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.92D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002865 -0.000077 -0.000651 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64619795 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0014 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 -0.000216182 0.000676961 -0.000771344 2 6 -0.000163594 -0.000519391 -0.000836195 3 8 -0.000937176 0.000058738 0.001104423 4 7 0.000994358 -0.000447358 -0.000902048 5 6 0.000463125 0.001307667 0.000236222 6 6 -0.001947702 -0.000198845 0.000426269 7 7 0.002897064 -0.000989593 -0.000130846 8 6 -0.001511003 0.002313299 0.000790275 9 1 -0.000284767 -0.000264866 -0.000497465 10 1 0.000192592 -0.000244671 0.000549267 11 1 -0.000002191 0.000373012 -0.000553026 12 1 -0.000314195 0.000165362 0.000524707 13 1 0.001201891 -0.000085288 -0.000367939 14 6 -0.001851040 -0.002064369 0.001315750 15 8 0.001177591 -0.001103177 -0.000072667 16 7 -0.000076722 0.001808888 -0.000010379 17 8 -0.000012839 -0.000550643 -0.000491110 18 1 0.000074526 -0.000964431 -0.000201517 19 6 -0.001272862 0.000991260 -0.000497087 20 6 0.000105117 -0.000217826 0.000168856 21 6 0.000512441 -0.000286853 0.000036425 22 6 0.001493405 -0.003547725 -0.000170801 23 6 -0.000665948 0.000737907 -0.000292507 24 6 -0.000405812 -0.000935647 0.000731408 25 8 -0.001192911 0.002580780 0.001711489 26 1 0.000022848 -0.000291489 -0.000489055 27 6 0.000422528 0.001341101 -0.000225331 28 6 -0.000499936 0.000414044 -0.000276266 29 1 -0.000264790 0.000944136 -0.000388713 30 1 0.001250946 0.000596053 -0.001067464 31 7 0.000598348 -0.000598319 0.000671409 32 1 -0.000338820 -0.000215752 0.000303613 33 1 0.000193010 0.000059727 -0.000319011 34 1 -0.000341939 0.000409295 -0.000435428 35 1 0.000008736 0.000043377 -0.000083437 36 1 -0.000033037 0.000157567 0.000008734 37 1 -0.000082166 -0.000178646 0.000022994 38 6 -0.000423091 -0.003978796 0.002552942 39 7 0.001417912 0.001179733 -0.001397507 40 7 0.000712846 0.001004412 -0.000229735 41 1 -0.000113363 -0.000213385 0.000032010 42 1 -0.000219212 0.000446265 -0.000886825 43 1 -0.000567980 0.000287487 0.000406912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978796 RMS 0.000972256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004804752 RMS 0.000765847 Search for a local minimum. Step number 34 out of a maximum of 233 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 32 33 34 DE= -3.22D-04 DEPred=-3.52D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D+00 6.4408D-01 Trust test= 9.13D-01 RLast= 2.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00050 0.00263 0.00286 0.00515 0.00646 Eigenvalues --- 0.00746 0.00907 0.00939 0.01097 0.01219 Eigenvalues --- 0.01316 0.01341 0.01463 0.01572 0.01626 Eigenvalues --- 0.01836 0.01881 0.01952 0.02079 0.02104 Eigenvalues --- 0.02147 0.02248 0.02315 0.02396 0.02442 Eigenvalues --- 0.02575 0.02690 0.02755 0.03039 0.03160 Eigenvalues --- 0.04371 0.04849 0.05317 0.05437 0.05478 Eigenvalues --- 0.05543 0.05724 0.06032 0.06205 0.08383 Eigenvalues --- 0.08667 0.09619 0.11912 0.13308 0.13975 Eigenvalues --- 0.14134 0.14715 0.15659 0.15754 0.15825 Eigenvalues --- 0.15989 0.16003 0.16022 0.16041 0.16111 Eigenvalues --- 0.16222 0.16265 0.16916 0.19138 0.21125 Eigenvalues --- 0.22093 0.22144 0.22458 0.22816 0.23527 Eigenvalues --- 0.23638 0.24048 0.24580 0.24863 0.24908 Eigenvalues --- 0.24950 0.25377 0.25745 0.26149 0.27714 Eigenvalues --- 0.28000 0.28362 0.30086 0.31334 0.32533 Eigenvalues --- 0.33386 0.33546 0.33601 0.33689 0.33774 Eigenvalues --- 0.33944 0.34357 0.34853 0.35264 0.35554 Eigenvalues --- 0.36697 0.37299 0.37541 0.38235 0.38786 Eigenvalues --- 0.38935 0.38955 0.39178 0.39815 0.40228 Eigenvalues --- 0.40944 0.42079 0.42334 0.42531 0.43921 Eigenvalues --- 0.44112 0.45305 0.46978 0.47945 0.48858 Eigenvalues --- 0.49283 0.49523 0.52155 0.52527 0.56590 Eigenvalues --- 0.56901 0.57497 0.58428 0.58774 0.67456 Eigenvalues --- 0.73774 0.78867 0.88801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 RFO step: Lambda=-8.92495747D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27582 -0.27582 Iteration 1 RMS(Cart)= 0.13267127 RMS(Int)= 0.00765297 Iteration 2 RMS(Cart)= 0.03519743 RMS(Int)= 0.00054379 Iteration 3 RMS(Cart)= 0.00089248 RMS(Int)= 0.00003445 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86650 -0.00036 0.00011 -0.00078 -0.00067 2.86584 R2 2.63276 -0.00029 0.00031 -0.00154 -0.00123 2.63154 R3 2.77669 -0.00052 0.00002 0.00035 0.00037 2.77706 R4 2.03280 0.00009 0.00023 0.00021 0.00044 2.03325 R5 2.04638 0.00037 0.00017 -0.00008 0.00009 2.04647 R6 2.04634 0.00014 -0.00008 -0.00084 -0.00092 2.04542 R7 2.04824 0.00058 0.00012 -0.00059 -0.00047 2.04777 R8 1.79254 0.00009 -0.00008 -0.00143 -0.00151 1.79103 R9 2.58874 -0.00038 -0.00059 0.00001 -0.00057 2.58817 R10 2.43004 0.00133 0.00056 -0.00001 0.00056 2.43060 R11 2.50976 0.00025 0.00015 0.00076 0.00091 2.51068 R12 2.72881 -0.00110 -0.00086 0.00033 -0.00053 2.72828 R13 2.58712 -0.00063 -0.00028 0.00174 0.00146 2.58857 R14 2.58406 0.00188 0.00049 -0.00207 -0.00159 2.58247 R15 2.02422 -0.00008 -0.00023 -0.00032 -0.00055 2.02367 R16 2.64326 -0.00010 0.00020 0.00035 0.00055 2.64381 R17 2.26653 0.00133 0.00054 -0.00078 -0.00024 2.26629 R18 2.53689 0.00115 0.00040 -0.00015 0.00026 2.53715 R19 1.88217 -0.00051 -0.00024 0.00160 0.00136 1.88353 R20 2.64522 0.00018 0.00073 -0.00226 -0.00153 2.64369 R21 2.57368 0.00007 0.00031 0.00135 0.00165 2.57534 R22 2.61021 0.00083 0.00041 -0.00438 -0.00397 2.60625 R23 2.62977 -0.00040 0.00024 0.00056 0.00081 2.63058 R24 2.61208 -0.00026 -0.00029 0.00266 0.00237 2.61445 R25 2.61071 -0.00012 0.00003 -0.00187 -0.00185 2.60887 R26 2.02867 -0.00009 -0.00001 0.00024 0.00024 2.02890 R27 2.61549 0.00077 0.00052 -0.00307 -0.00255 2.61294 R28 2.55666 0.00273 0.00086 -0.00000 0.00086 2.55752 R29 2.62320 -0.00050 -0.00032 0.00351 0.00319 2.62639 R30 2.03034 0.00006 0.00002 0.00015 0.00017 2.03051 R31 2.02953 -0.00011 -0.00024 -0.00018 -0.00042 2.02912 R32 2.67408 0.00129 -0.00147 0.00137 -0.00011 2.67397 R33 2.88036 -0.00092 0.00091 0.00090 0.00181 2.88217 R34 2.04942 0.00009 -0.00046 -0.00220 -0.00266 2.04676 R35 2.04059 -0.00145 0.00067 0.00362 0.00429 2.04489 R36 2.73721 -0.00162 0.00011 -0.00375 -0.00364 2.73357 R37 2.03843 0.00033 0.00009 -0.00003 0.00007 2.03849 R38 2.04684 0.00034 0.00002 0.00006 0.00008 2.04693 R39 1.88387 -0.00006 -0.00020 -0.00031 -0.00051 1.88336 R40 2.60040 -0.00093 -0.00054 -0.00516 -0.00569 2.59470 R41 2.39188 -0.00206 -0.00049 -0.00156 -0.00205 2.38982 R42 2.61469 0.00176 0.00120 0.00174 0.00294 2.61763 R43 1.89389 -0.00002 -0.00006 -0.00035 -0.00041 1.89348 R44 1.88411 0.00083 0.00023 0.00062 0.00085 1.88496 R45 1.88180 0.00072 0.00021 0.00046 0.00067 1.88247 A1 1.87704 0.00021 0.00147 -0.00198 -0.00051 1.87653 A2 1.96376 -0.00123 -0.00112 0.00403 0.00291 1.96668 A3 1.92251 0.00032 -0.00036 -0.00088 -0.00124 1.92127 A4 1.91554 0.00068 0.00022 -0.00062 -0.00040 1.91513 A5 1.94883 -0.00039 -0.00079 -0.00039 -0.00118 1.94765 A6 1.83738 0.00039 0.00049 -0.00005 0.00044 1.83782 A7 1.90383 0.00091 0.00057 -0.00314 -0.00257 1.90126 A8 1.92729 -0.00117 -0.00115 0.00112 -0.00003 1.92726 A9 1.93552 0.00033 0.00068 0.00241 0.00308 1.93860 A10 1.90237 0.00010 0.00013 -0.00095 -0.00082 1.90155 A11 1.88926 -0.00036 -0.00033 -0.00172 -0.00205 1.88721 A12 1.90489 0.00020 0.00011 0.00216 0.00227 1.90716 A13 1.91664 -0.00130 -0.00034 -0.00116 -0.00151 1.91513 A14 2.10956 -0.00007 -0.00029 0.00046 0.00017 2.10974 A15 2.03332 0.00010 0.00039 -0.00072 -0.00033 2.03300 A16 2.12256 -0.00005 -0.00017 -0.00061 -0.00077 2.12179 A17 2.12700 -0.00004 -0.00017 0.00133 0.00115 2.12814 A18 2.10702 -0.00014 -0.00023 0.00108 0.00083 2.10785 A19 2.13519 0.00006 -0.00003 -0.00180 -0.00184 2.13335 A20 2.04089 0.00007 0.00026 0.00084 0.00109 2.04198 A21 2.07774 -0.00022 0.00128 0.00522 0.00640 2.08414 A22 2.08312 0.00055 -0.00060 -0.00417 -0.00487 2.07825 A23 2.12058 -0.00034 -0.00027 -0.00005 -0.00043 2.12015 A24 2.04596 0.00020 0.00055 0.00001 0.00055 2.04652 A25 2.14256 0.00094 0.00036 0.00125 0.00162 2.14418 A26 2.09465 -0.00114 -0.00092 -0.00124 -0.00216 2.09249 A27 2.14846 0.00023 0.00012 -0.00041 -0.00035 2.14810 A28 2.10017 -0.00074 -0.00073 0.00112 0.00033 2.10050 A29 2.03452 0.00051 0.00060 -0.00052 0.00001 2.03452 A30 2.07295 -0.00050 -0.00142 0.00322 0.00174 2.07468 A31 2.12031 -0.00017 0.00019 -0.00333 -0.00321 2.11710 A32 2.07969 0.00066 0.00102 -0.00245 -0.00149 2.07820 A33 2.06656 0.00010 0.00055 -0.00282 -0.00230 2.06426 A34 2.09024 -0.00086 -0.00090 0.00411 0.00321 2.09344 A35 2.10480 0.00083 0.00110 -0.00663 -0.00553 2.09927 A36 2.08814 0.00003 -0.00021 0.00253 0.00233 2.09047 A37 2.10387 0.00051 0.00051 -0.00112 -0.00063 2.10324 A38 2.06936 -0.00074 -0.00082 0.00318 0.00236 2.07172 A39 2.10964 0.00023 0.00036 -0.00214 -0.00178 2.10786 A40 2.07495 0.00006 -0.00009 -0.00049 -0.00059 2.07436 A41 2.07865 0.00009 0.00008 0.00072 0.00080 2.07945 A42 2.12959 -0.00014 0.00001 -0.00022 -0.00021 2.12938 A43 2.09798 -0.00086 -0.00037 0.00134 0.00095 2.09893 A44 2.00239 0.00260 0.00162 -0.01905 -0.01745 1.98493 A45 2.18257 -0.00174 -0.00106 0.01763 0.01654 2.19911 A46 2.11755 -0.00049 -0.00005 0.00245 0.00239 2.11994 A47 2.08677 0.00007 -0.00018 -0.00108 -0.00126 2.08551 A48 2.07884 0.00042 0.00023 -0.00135 -0.00112 2.07772 A49 2.07804 0.00104 0.00039 -0.00366 -0.00327 2.07477 A50 2.10547 -0.00068 0.00003 0.00680 0.00683 2.11230 A51 2.09967 -0.00036 -0.00042 -0.00314 -0.00356 2.09611 A52 2.08567 0.00480 -0.00118 -0.01975 -0.02093 2.06474 A53 1.90686 -0.00109 0.00128 0.01479 0.01600 1.92286 A54 1.85729 0.00114 -0.00252 -0.01423 -0.01674 1.84054 A55 1.93506 0.00072 -0.00002 -0.00788 -0.00816 1.92689 A56 1.93006 0.00042 -0.00134 -0.00507 -0.00633 1.92373 A57 1.93808 -0.00091 0.00166 0.01371 0.01531 1.95339 A58 1.89494 -0.00018 0.00076 -0.00276 -0.00204 1.89290 A59 1.98121 -0.00170 0.00072 -0.00433 -0.00362 1.97759 A60 1.91917 -0.00033 0.00113 0.00871 0.00983 1.92900 A61 1.90327 0.00114 -0.00128 -0.00397 -0.00525 1.89802 A62 1.89057 0.00047 0.00186 -0.00716 -0.00529 1.88528 A63 1.88655 0.00062 -0.00219 0.00777 0.00557 1.89212 A64 1.88026 -0.00011 -0.00031 -0.00089 -0.00118 1.87909 A65 2.01485 0.00193 0.00177 -0.00006 0.00164 2.01650 A66 2.10710 -0.00302 0.00340 -0.00413 -0.00079 2.10631 A67 2.00154 0.00068 0.00049 -0.00035 0.00007 2.00161 A68 2.11552 -0.00067 0.00109 -0.00391 -0.00283 2.11269 A69 1.95792 0.00029 -0.00055 0.00034 -0.00021 1.95770 A70 2.20948 0.00038 -0.00048 0.00355 0.00306 2.21254 A71 1.95327 0.00045 0.00027 0.00000 0.00027 1.95354 A72 2.00812 0.00015 -0.00022 -0.00208 -0.00230 2.00582 A73 2.00773 -0.00017 -0.00066 -0.00156 -0.00223 2.00551 A74 1.95877 -0.00013 -0.00063 0.00009 -0.00056 1.95822 D1 1.06078 -0.00004 0.00098 0.00741 0.00839 1.06917 D2 -3.13217 -0.00007 0.00079 0.00497 0.00576 -3.12641 D3 -1.01834 -0.00038 0.00062 0.01004 0.01067 -1.00767 D4 -3.11088 0.00018 0.00156 0.00779 0.00935 -3.10154 D5 -1.02065 0.00016 0.00137 0.00535 0.00671 -1.01393 D6 1.09319 -0.00016 0.00120 0.01042 0.01162 1.10481 D7 -1.06672 0.00012 0.00124 0.00967 0.01090 -1.05581 D8 1.02352 0.00009 0.00105 0.00722 0.00827 1.03179 D9 3.13735 -0.00022 0.00088 0.01230 0.01318 -3.13265 D10 -3.00378 0.00016 0.01188 0.00675 0.01862 -2.98516 D11 1.13786 0.00112 0.01219 0.00344 0.01563 1.15349 D12 -0.89274 0.00045 0.01192 0.00412 0.01604 -0.87670 D13 -1.26339 -0.00022 -0.00959 0.01027 0.00067 -1.26273 D14 1.81591 -0.00029 -0.00338 0.02839 0.02501 1.84092 D15 0.82594 -0.00029 -0.00832 0.00996 0.00164 0.82758 D16 -2.37795 -0.00036 -0.00211 0.02808 0.02598 -2.35197 D17 2.92564 -0.00017 -0.00885 0.00914 0.00028 2.92592 D18 -0.27824 -0.00024 -0.00264 0.02726 0.02462 -0.25362 D19 0.03845 0.00026 -0.00141 -0.00974 -0.01114 0.02731 D20 -3.10787 0.00009 -0.00187 -0.00639 -0.00822 -3.11609 D21 0.00502 -0.00014 -0.00220 0.00801 0.00580 0.01081 D22 -3.12670 -0.00027 0.00043 -0.01643 -0.01601 3.14047 D23 0.01105 0.00019 0.00063 0.01144 0.01208 0.02313 D24 -3.11608 0.00010 0.00073 0.00130 0.00207 -3.11401 D25 -3.10464 0.00001 -0.00136 0.01139 0.01003 -3.09461 D26 0.05141 -0.00008 -0.00125 0.00126 0.00002 0.05143 D27 -0.03108 -0.00008 0.00266 -0.00865 -0.00599 -0.03707 D28 3.10099 0.00004 0.00012 0.01494 0.01505 3.11604 D29 3.08455 0.00010 0.00465 -0.00864 -0.00396 3.08058 D30 -0.06657 0.00022 0.00212 0.01495 0.01708 -0.04949 D31 -2.95584 -0.00008 -0.00193 -0.00026 -0.00217 -2.95801 D32 0.21304 -0.00027 -0.00403 -0.00028 -0.00431 0.20874 D33 3.11076 -0.00013 0.00205 0.00410 0.00623 3.11699 D34 0.03284 -0.00009 -0.00428 -0.01428 -0.01856 0.01429 D35 -0.04454 -0.00005 0.00196 0.01368 0.01571 -0.02883 D36 -3.12245 -0.00001 -0.00438 -0.00469 -0.00908 -3.13153 D37 -3.13577 -0.00006 -0.00177 -0.00594 -0.00762 3.13979 D38 0.01041 0.00010 -0.00133 -0.00920 -0.01046 -0.00004 D39 -0.05805 -0.00013 0.00467 0.01282 0.01749 -0.04056 D40 3.08814 0.00003 0.00511 0.00957 0.01465 3.10279 D41 0.03912 0.00017 -0.00036 0.02035 0.02001 0.05912 D42 3.02612 0.00006 -0.00193 0.00099 -0.00093 3.02519 D43 -3.09323 0.00005 0.00210 -0.00255 -0.00042 -3.09365 D44 -0.10623 -0.00006 0.00053 -0.02190 -0.02136 -0.12759 D45 0.13184 -0.00016 -0.00129 0.01510 0.01382 0.14566 D46 -3.00647 -0.00013 -0.00111 0.01092 0.00982 -2.99666 D47 3.11826 -0.00037 -0.00307 -0.00384 -0.00688 3.11138 D48 -0.02006 -0.00034 -0.00289 -0.00802 -0.01088 -0.03094 D49 -0.18722 0.00008 0.00324 -0.00754 -0.00430 -0.19152 D50 2.98124 -0.00002 0.00158 -0.00398 -0.00239 2.97885 D51 0.02088 0.00007 -0.00073 0.00083 0.00010 0.02098 D52 3.13499 0.00015 0.00095 -0.00273 -0.00179 3.13320 D53 -3.12396 0.00004 -0.00090 0.00496 0.00407 -3.11989 D54 -0.00985 0.00012 0.00078 0.00139 0.00218 -0.00767 D55 -3.13766 -0.00032 -0.00014 0.00335 0.00320 -3.13446 D56 0.02700 0.00006 -0.00582 0.00681 0.00099 0.02799 D57 0.00721 -0.00029 0.00004 -0.00083 -0.00080 0.00641 D58 -3.11131 0.00010 -0.00564 0.00263 -0.00301 -3.11433 D59 3.11678 0.00019 0.00116 -0.00367 -0.00252 3.11426 D60 -0.02261 0.00006 0.00110 -0.00243 -0.00134 -0.02395 D61 0.00214 0.00010 -0.00050 -0.00011 -0.00061 0.00152 D62 -3.13725 -0.00004 -0.00056 0.00113 0.00056 -3.13669 D63 0.00836 -0.00017 -0.00059 -0.00176 -0.00235 0.00601 D64 3.14149 -0.00021 -0.00021 0.00157 0.00136 -3.14033 D65 -3.13551 -0.00003 -0.00052 -0.00303 -0.00356 -3.13907 D66 -0.00238 -0.00007 -0.00014 0.00030 0.00015 -0.00222 D67 0.00299 0.00022 -0.00110 -0.00098 -0.00208 0.00091 D68 -3.13751 0.00045 0.00081 -0.00562 -0.00481 3.14087 D69 3.11898 -0.00014 0.00528 -0.00536 -0.00008 3.11891 D70 -0.02151 0.00009 0.00719 -0.01000 -0.00281 -0.02432 D71 -2.58612 0.00023 -0.00707 -0.16903 -0.17609 -2.76222 D72 0.57982 0.00061 -0.01309 -0.16509 -0.17818 0.40164 D73 -0.01090 0.00000 0.00138 0.00231 0.00370 -0.00720 D74 3.12960 -0.00022 -0.00052 0.00694 0.00641 3.13601 D75 3.13912 0.00005 0.00101 -0.00101 -0.00000 3.13912 D76 -0.00357 -0.00018 -0.00090 0.00362 0.00272 -0.00085 D77 -1.98624 0.00238 -0.00444 0.24838 0.24395 -1.74228 D78 2.21274 0.00182 -0.00211 0.25456 0.25257 2.46532 D79 0.15530 0.00097 -0.00152 0.27044 0.26880 0.42409 D80 -3.10776 -0.00108 0.01675 -0.00796 0.00886 -3.09890 D81 1.05455 -0.00025 0.01305 -0.00210 0.01102 1.06557 D82 -1.00350 -0.00060 0.01353 -0.00374 0.00987 -0.99363 D83 -1.06915 -0.00010 0.01367 -0.01939 -0.00572 -1.07487 D84 3.09315 0.00073 0.00997 -0.01353 -0.00356 3.08959 D85 1.03511 0.00038 0.01044 -0.01517 -0.00471 1.03040 D86 1.03570 -0.00064 0.01484 -0.01716 -0.00240 1.03330 D87 -1.08518 0.00018 0.01114 -0.01130 -0.00024 -1.08542 D88 3.13997 -0.00016 0.01161 -0.01293 -0.00139 3.13857 D89 1.19071 0.00095 0.00652 -0.01299 -0.00647 1.18424 D90 -1.34272 0.00132 -0.00289 -0.00520 -0.00812 -1.35084 D91 -2.95569 -0.00028 0.00976 -0.00994 -0.00016 -2.95585 D92 0.79406 0.00010 0.00035 -0.00216 -0.00181 0.79226 D93 -0.92296 0.00016 0.00923 -0.01065 -0.00140 -0.92437 D94 2.82679 0.00054 -0.00018 -0.00286 -0.00306 2.82374 D95 -0.07200 0.00017 0.00210 0.00309 0.00519 -0.06681 D96 3.04620 0.00047 0.00400 0.00201 0.00601 3.05221 D97 -2.60974 0.00012 -0.00767 0.01071 0.00304 -2.60671 D98 0.50846 0.00043 -0.00578 0.00963 0.00385 0.51231 D99 -3.04709 0.00021 0.00138 -0.00510 -0.00371 -3.05080 D100 0.12148 -0.00013 -0.00081 -0.00378 -0.00459 0.11689 D101 0.61270 0.00029 0.00780 0.00337 0.01117 0.62387 D102 2.93026 0.00007 0.00588 -0.00038 0.00551 2.93577 D103 -2.55381 0.00060 0.00985 0.00210 0.01194 -2.54187 D104 -0.23625 0.00037 0.00793 -0.00165 0.00628 -0.22996 Item Value Threshold Converged? Maximum Force 0.004805 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.550011 0.001800 NO RMS Displacement 0.140388 0.001200 NO Predicted change in Energy=-5.658649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.436443 -6.791251 1.991104 2 6 0 6.816415 -7.014115 3.442252 3 8 0 5.525721 -7.784145 1.639049 4 7 0 6.013473 -3.263664 0.920276 5 6 0 4.023817 -4.015847 2.034366 6 6 0 4.576795 -5.211638 2.206005 7 7 0 5.842142 -5.467633 1.757772 8 6 0 6.604692 -4.482710 1.120767 9 1 0 7.314787 -6.821501 1.370409 10 1 0 7.283177 -7.986614 3.537908 11 1 0 7.514788 -6.255180 3.770678 12 1 0 5.941513 -6.995696 4.081363 13 1 0 5.371710 -7.760121 0.704180 14 6 0 4.816780 -3.034621 1.332367 15 8 0 7.726667 -4.726469 0.774354 16 7 0 4.247953 -1.835217 1.131260 17 8 0 2.778324 -3.724652 2.524611 18 1 0 4.748620 -1.145777 0.614097 19 6 0 2.904151 -1.606208 1.445738 20 6 0 2.184311 -2.563495 2.129500 21 6 0 0.857300 -2.350791 2.457957 22 6 0 2.289075 -0.414619 1.072129 23 6 0 0.261734 -1.161605 2.087736 24 6 0 0.963237 -0.185162 1.390547 25 8 0 3.097012 0.421443 0.379398 26 1 0 0.476787 0.729762 1.109041 27 6 0 2.772511 1.798468 0.352239 28 6 0 2.068663 2.147262 -0.955089 29 1 0 3.719726 2.319575 0.418058 30 1 0 2.175595 2.062472 1.215344 31 7 0 1.755402 3.554046 -1.078831 32 1 0 1.149216 1.591099 -1.049667 33 1 0 2.709690 1.865544 -1.781535 34 1 0 2.539361 4.162048 -1.173770 35 1 0 4.061344 -6.014864 2.691724 36 1 0 0.323008 -3.111888 2.994601 37 1 0 -0.768066 -0.985162 2.338602 38 6 0 0.687645 4.095842 -0.406788 39 7 0 -0.089042 3.369345 0.277517 40 7 0 0.616873 5.470737 -0.559792 41 1 0 -0.865496 3.889016 0.639512 42 1 0 0.894531 5.808786 -1.456222 43 1 0 -0.234389 5.884203 -0.248766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516535 0.000000 3 O 1.392550 2.347420 0.000000 4 N 3.710720 4.590312 4.603181 0.000000 5 C 3.677703 4.332477 4.075789 2.401189 0.000000 6 C 2.449419 3.129398 2.799945 2.740756 1.328593 7 N 1.469558 2.485616 2.341034 2.363944 2.343180 8 C 2.472884 3.441240 3.511733 1.369601 2.777326 9 H 1.075948 2.139628 2.049294 3.815001 4.375272 10 H 2.130364 1.082946 2.595248 5.547107 5.352668 11 H 2.148740 1.082391 3.292106 4.396352 4.496251 12 H 2.157762 1.083631 2.599891 4.891392 4.092340 13 H 1.930943 3.184453 0.947775 4.547162 4.195926 14 C 4.143611 4.928136 4.811925 1.286217 1.443745 15 O 2.721853 3.630367 3.865390 2.257460 3.975388 16 N 5.485535 6.225646 6.105758 2.280798 2.370862 17 O 4.803175 5.288555 4.981154 3.640411 1.369813 18 H 6.051137 6.834590 6.761829 2.485768 3.283262 19 C 6.297554 6.966875 6.713933 3.562465 2.721488 20 C 5.997808 6.556503 6.217776 4.076143 2.345668 21 C 7.145801 7.630628 7.210139 5.457465 3.602593 22 C 7.662024 8.346714 8.068902 4.691616 4.111456 23 C 8.356392 8.891031 8.471654 6.234110 4.722586 24 C 8.599829 9.225171 8.866935 5.933229 4.945281 25 O 8.110015 8.860167 8.649683 4.730572 4.825705 26 H 9.636451 10.276303 9.912581 6.829201 5.996538 27 C 9.481221 10.176589 10.052985 6.037523 6.180743 28 C 10.375672 11.216443 10.831142 6.953894 7.123440 29 H 9.636502 10.288489 10.336227 6.056902 6.545418 30 H 9.856218 10.434594 10.409550 6.571461 6.405676 31 N 11.762730 12.559462 12.253846 8.283041 8.493585 32 H 10.366525 11.240293 10.690097 7.149154 7.015158 33 H 10.151926 11.090604 10.618235 6.672596 7.132937 34 H 12.049002 12.826047 12.630987 8.461424 8.909193 35 H 2.595138 3.025263 2.526436 3.810241 2.104660 36 H 7.205471 7.588946 7.122902 6.058651 3.928763 37 H 9.259394 9.751445 9.291248 7.293318 5.678006 38 C 12.543020 13.259264 12.989477 9.180843 9.104328 39 N 12.196559 12.865346 12.561038 9.036075 8.633840 40 N 13.810532 14.502490 14.304670 10.373218 10.408276 41 H 13.008198 13.628844 13.345764 9.927733 9.398823 42 H 14.190059 14.949601 14.690010 10.684600 10.885774 43 H 14.497729 15.155991 14.952139 11.139386 11.016171 6 7 8 9 10 6 C 0.000000 7 N 1.366584 0.000000 8 C 2.412767 1.399046 0.000000 9 H 3.284277 2.037569 2.456929 0.000000 10 H 4.098654 3.404516 4.310482 2.461003 0.000000 11 H 3.488407 2.733087 3.315412 2.474269 1.762297 12 H 2.926138 2.782791 3.939548 3.043928 1.754231 13 H 3.063027 2.566489 3.526360 2.258411 3.425641 14 C 2.358016 2.674301 2.310490 4.536732 5.955649 15 O 3.493810 2.251193 1.199271 2.216774 4.296796 16 N 3.558572 4.016019 3.544509 5.858813 7.269403 17 O 2.355236 3.607355 4.145663 5.612677 6.283693 18 H 4.369773 4.602415 3.851861 6.274636 7.859370 19 C 4.046587 4.862074 4.698284 6.830714 8.016397 20 C 3.569663 4.685289 4.923484 6.710336 7.575768 21 C 4.699209 5.920610 6.274206 7.929006 8.615143 22 C 5.434218 6.215090 5.930959 8.148305 9.399799 23 C 5.919165 7.056325 7.224810 9.071633 9.898708 24 C 6.244055 7.200213 7.097021 9.186053 10.267202 25 O 6.103921 6.642053 6.074879 8.439902 9.909368 26 H 7.301619 8.222871 8.044950 10.190590 11.322613 27 C 7.472180 8.012140 7.397935 9.796570 11.235765 28 C 8.392655 8.921065 8.297063 10.647463 12.250454 29 H 7.787842 8.181693 7.422123 9.868672 11.342362 30 H 7.723978 8.392871 7.903495 10.264516 11.509380 31 N 9.776892 10.302352 9.640710 12.023207 13.603581 32 H 8.284016 8.929220 8.447730 10.707140 12.263927 33 H 8.335050 8.724359 7.993417 10.325038 12.094556 34 H 10.170546 10.594011 9.824645 12.244014 13.867000 35 H 1.070880 2.083979 3.359169 3.602974 3.870922 36 H 4.808902 6.127000 6.697011 8.079863 8.514816 37 H 6.815293 8.007794 8.250668 10.016624 10.736907 38 C 10.420238 11.077645 10.532636 12.894410 14.319477 39 N 9.956022 10.745338 10.352386 12.643750 13.926147 40 N 11.723640 12.341899 11.736667 14.131059 15.566986 41 H 10.718878 11.566754 11.230365 13.496903 14.691228 42 H 12.182805 12.726597 12.048307 14.447618 16.002163 43 H 12.340627 13.031294 12.494860 14.867639 16.225051 11 12 13 14 15 11 H 0.000000 12 H 1.766376 0.000000 13 H 4.032499 3.509186 0.000000 14 C 4.857634 4.950971 4.799262 0.000000 15 O 3.370432 4.390043 3.841067 3.411916 0.000000 16 N 6.097115 6.180760 6.045636 1.342602 4.537419 17 O 5.512744 4.809258 5.130753 2.460263 5.343514 18 H 6.612238 6.904091 6.644238 2.021952 4.660021 19 C 6.948112 6.724483 6.671537 2.389847 5.783031 20 C 6.688497 6.129498 6.260668 2.790569 6.101851 21 C 7.828770 7.075296 7.260612 4.172776 7.461003 22 C 8.288691 8.105946 7.974611 3.649853 6.946087 23 C 9.021286 8.382783 8.459699 4.982692 8.376065 24 C 9.242995 8.854778 8.791230 4.792973 8.169892 25 O 8.694528 8.764113 8.498101 3.976195 6.934745 26 H 10.266801 9.918701 9.808278 5.749435 9.079826 27 C 9.951691 10.064107 9.911928 5.338393 8.203453 28 C 11.072226 11.133665 10.574476 6.295754 9.069298 29 H 9.958362 10.253312 10.218179 5.541381 8.113523 30 H 10.208822 10.219912 10.342136 5.741943 8.780580 31 N 12.365645 12.467886 12.011128 7.654832 10.375800 32 H 11.194656 11.091737 10.409167 6.365721 9.300622 33 H 10.948160 11.105846 10.291674 6.176393 8.669329 34 H 12.558706 12.793995 12.397057 7.953579 10.474210 35 H 3.626041 2.535383 2.951832 3.361604 4.332535 36 H 7.886969 6.916113 7.234742 4.791971 7.896236 37 H 9.921170 9.175085 9.288071 6.033515 9.413009 38 C 13.084524 13.067855 12.796038 8.421278 11.347956 39 N 12.753505 12.580577 12.404309 8.135760 11.263852 40 N 14.276951 14.328435 14.116009 9.672673 12.502485 41 H 13.525461 13.291300 13.213982 8.983600 12.168403 42 H 14.720312 14.835486 14.450873 10.068075 12.753241 43 H 14.952268 14.925937 14.781882 10.371100 13.304569 16 17 18 19 20 16 N 0.000000 17 O 2.769694 0.000000 18 H 0.996721 3.765996 0.000000 19 C 1.398980 2.380674 2.075015 0.000000 20 C 2.405305 1.362810 3.298796 1.379166 0.000000 21 C 3.677291 2.362683 4.471493 2.401789 1.383505 22 C 2.420495 3.647655 2.606482 1.392044 2.397223 23 C 4.154340 3.618466 4.722712 2.755395 2.379778 24 C 3.685006 4.136258 3.981806 2.406151 2.773723 25 O 2.642437 4.679060 2.288902 2.299053 3.578510 26 H 4.560845 5.209868 4.691607 3.385590 3.847404 27 C 3.998433 5.934989 3.555581 3.578391 4.746721 28 C 4.996228 6.862311 4.526436 4.533271 5.631989 29 H 4.248526 6.469659 3.620182 4.139210 5.397306 30 H 4.415169 5.963914 4.156299 3.747410 4.715435 31 N 6.335730 8.186001 5.823547 5.858438 6.921103 32 H 5.108645 6.609589 4.818123 4.419232 5.332839 33 H 4.954418 7.056763 4.354807 4.744066 5.931998 34 H 6.648281 8.714079 6.020823 6.345681 7.501372 35 H 4.465346 2.630425 5.338247 4.725232 3.968790 36 H 4.528479 2.573897 5.396150 3.365761 2.124520 37 H 5.228835 4.485118 5.782175 3.829893 3.354309 38 C 7.086525 8.609539 6.708822 6.392036 7.281451 39 N 6.828314 7.974711 6.625903 5.922843 6.617898 40 N 8.331948 9.936830 7.888448 7.703047 8.616150 41 H 7.691295 8.648640 7.541094 6.712505 7.290836 42 H 8.739067 10.501531 8.216215 8.212313 9.198697 43 H 9.032459 10.445007 8.659997 8.296266 9.103289 21 22 23 24 25 21 C 0.000000 22 C 2.778356 0.000000 23 C 1.380553 2.387375 0.000000 24 C 2.416720 1.382710 1.389827 0.000000 25 O 4.125773 1.353380 3.669232 2.437906 0.000000 26 H 3.384402 2.143679 2.140412 1.073763 2.737338 27 C 5.031742 2.376911 4.251821 2.878601 1.415004 28 C 5.774839 3.274359 4.844830 3.487718 2.411806 29 H 5.845254 3.154423 5.183063 3.849373 1.998042 30 H 4.770626 2.483821 3.849494 2.559759 2.059318 31 N 6.941366 4.545519 5.873291 4.550498 3.706690 32 H 5.284613 3.134358 4.267118 3.023960 2.684070 33 H 6.259562 3.676881 5.488841 4.161441 2.627751 34 H 7.644334 5.104174 6.645772 5.287544 4.088451 35 H 4.872984 6.093173 6.193219 6.728799 6.906723 36 H 1.073649 3.851828 2.151688 3.398324 5.197962 37 H 2.126265 3.357914 1.074502 2.129840 4.555859 38 C 7.056531 5.009594 5.834792 4.651168 4.463670 39 N 6.194339 4.539299 4.891773 3.870485 4.341826 40 N 8.386949 6.332207 7.150069 5.992744 5.703380 41 H 6.723835 5.353481 5.373711 4.528493 5.271925 42 H 9.049911 6.860619 7.845153 6.635980 6.102778 43 H 8.736891 6.912872 7.439677 6.399911 6.429197 26 27 28 29 30 26 H 0.000000 27 C 2.642958 0.000000 28 C 2.967155 1.525177 0.000000 29 H 3.677175 1.083098 2.154352 0.000000 30 H 2.161796 1.082107 2.174719 1.756732 0.000000 31 N 3.794498 2.482847 1.446543 2.761008 2.768500 32 H 2.419521 2.154862 1.078724 3.048346 2.530992 33 H 3.825086 2.135752 1.083186 2.462625 3.050462 34 H 4.609341 2.823044 2.080563 2.705898 3.201314 35 H 7.800251 8.257265 9.159166 8.645757 8.424909 36 H 4.282203 6.090462 6.804853 6.904857 5.776836 37 H 2.449989 4.922389 5.357940 5.894918 4.383483 38 C 3.697660 3.193856 2.450471 3.609572 2.996648 39 N 2.824711 3.265230 2.769205 3.953288 2.777772 40 N 5.028068 4.354783 3.648210 4.529206 4.146926 41 H 3.464544 4.205712 3.766397 4.851438 3.593895 42 H 5.705398 4.783304 3.877690 4.865105 4.776323 43 H 5.377515 5.108414 4.446085 5.365282 4.749450 31 32 33 34 35 31 N 0.000000 32 H 2.054623 0.000000 33 H 2.062886 1.745288 0.000000 34 H 0.996630 2.925352 2.381664 0.000000 35 H 10.540326 8.962653 9.161759 10.992179 0.000000 36 H 7.942246 6.257540 7.299490 8.671660 4.742801 37 H 6.217005 4.668347 6.098921 7.054758 6.981818 38 C 1.373058 2.626800 3.309505 2.005367 11.099954 39 N 2.296904 2.541035 3.786028 3.105336 10.541227 40 N 2.288963 3.946512 4.343956 2.405326 12.423999 41 H 3.151826 3.491821 4.768423 3.867245 11.250429 42 H 2.442821 4.244884 4.353136 2.344566 12.924119 43 H 3.174572 4.581108 5.212159 3.393396 12.987979 36 37 38 39 40 36 H 0.000000 37 H 2.478657 0.000000 38 C 7.978332 5.955910 0.000000 39 N 7.039795 4.865273 1.264640 0.000000 40 N 9.294165 7.210921 1.385191 2.369652 0.000000 41 H 7.481420 5.162753 1.884082 1.001987 2.477416 42 H 9.985734 7.957553 2.019478 3.150260 0.997476 43 H 9.579132 7.359855 2.018255 2.573443 0.996162 41 42 43 41 H 0.000000 42 H 3.342949 0.000000 43 H 2.273346 1.654720 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.916060 -0.376013 -0.200516 2 6 0 -6.577553 0.086029 1.083549 3 8 0 -6.274795 0.521261 -1.203215 4 7 0 -2.465573 -1.705836 0.107946 5 6 0 -2.408360 0.694439 0.074576 6 6 0 -3.730773 0.720233 -0.050804 7 7 0 -4.451866 -0.439867 -0.092537 8 6 0 -3.831675 -1.689618 0.011464 9 1 0 -6.227328 -1.378573 -0.436415 10 1 0 -7.652143 0.072028 0.950017 11 1 0 -6.316342 -0.573119 1.901389 12 1 0 -6.281786 1.098533 1.331768 13 1 0 -5.993974 0.189076 -2.045278 14 6 0 -1.792471 -0.610073 0.132256 15 8 0 -4.495778 -2.688226 0.011500 16 7 0 -0.453613 -0.638338 0.228377 17 8 0 -1.674688 1.847035 0.172733 18 1 0 0.010327 -1.520502 0.228841 19 6 0 0.307811 0.530096 0.118195 20 6 0 -0.317943 1.758529 0.079682 21 6 0 0.418786 2.925391 -0.019057 22 6 0 1.696266 0.459055 0.047981 23 6 0 1.795380 2.840907 -0.080526 24 6 0 2.448894 1.614633 -0.052414 25 8 0 2.178306 -0.805488 0.062425 26 1 0 3.520521 1.574193 -0.106687 27 6 0 3.520982 -1.007092 0.460939 28 6 0 4.413199 -1.178052 -0.764168 29 1 0 3.514076 -1.916678 1.048907 30 1 0 3.853291 -0.193555 1.092353 31 7 0 5.795694 -1.445009 -0.432615 32 1 0 4.382743 -0.293353 -1.380629 33 1 0 4.037657 -2.004005 -1.355829 34 1 0 5.972213 -2.327713 -0.004893 35 1 0 -4.279451 1.636675 -0.127419 36 1 0 -0.095072 3.867796 -0.042412 37 1 0 2.377711 3.740753 -0.156170 38 6 0 6.625540 -0.431816 -0.020199 39 7 0 6.224943 0.767278 0.011571 40 7 0 7.873227 -0.899501 0.358355 41 1 0 6.962121 1.401845 0.252138 42 1 0 8.215108 -1.667291 -0.178835 43 1 0 8.564155 -0.193736 0.488172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6565664 0.0791958 0.0721074 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2143.9305943588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.87D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.001830 0.000138 0.002324 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64677035 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0014 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 -0.000712161 0.000526861 -0.000547814 2 6 0.000046166 -0.000770036 -0.000934627 3 8 -0.001207104 -0.000625138 0.001569144 4 7 0.000861550 -0.000656047 -0.001696625 5 6 -0.000094030 0.000454247 -0.000369049 6 6 -0.002079796 0.000109833 0.001457121 7 7 0.003921202 -0.000985066 -0.001481896 8 6 -0.002113299 0.002246672 0.001248864 9 1 -0.000589671 0.000047244 -0.000263843 10 1 0.000201955 -0.000286852 0.000578350 11 1 0.000128957 0.000692059 -0.000241522 12 1 -0.000566443 0.000490017 0.000480313 13 1 0.000795944 -0.000120368 -0.001098027 14 6 -0.000594948 -0.000716799 0.003840817 15 8 0.001764930 -0.000460356 -0.000541595 16 7 0.000676680 0.000718349 -0.001435747 17 8 -0.000116929 -0.000206690 -0.001202668 18 1 -0.000018188 -0.001617762 0.000412296 19 6 -0.001822742 0.000723174 0.000056997 20 6 0.000452674 -0.000450988 0.000778503 21 6 0.000287926 -0.000558129 0.000019554 22 6 0.003797698 -0.006320844 -0.001836998 23 6 -0.000225465 0.000456538 0.000121285 24 6 -0.001056463 -0.000421063 0.000927660 25 8 -0.005718170 0.006139688 0.003166925 26 1 -0.000215726 -0.000658768 -0.000183758 27 6 0.002825677 0.000297909 0.000173602 28 6 -0.001041583 -0.000608052 0.000441343 29 1 -0.000129575 0.001337884 -0.000467638 30 1 0.001207013 0.000962579 -0.002773234 31 7 0.002535123 0.000070610 -0.001193934 32 1 0.000237155 -0.000498242 0.000273494 33 1 0.000163817 0.000544457 -0.000441971 34 1 -0.000160555 0.000493890 -0.000650074 35 1 -0.000011399 -0.000274823 0.000063528 36 1 0.000040976 0.000160538 -0.000075585 37 1 -0.000010237 -0.000028344 -0.000076261 38 6 -0.000029735 -0.001577789 0.002322349 39 7 -0.000453048 0.001109261 -0.000248752 40 7 0.000124534 -0.000036460 0.000014203 41 1 -0.000433392 -0.000243551 0.000043290 42 1 -0.000375584 0.000235965 -0.000509982 43 1 -0.000293735 0.000304394 0.000281961 ------------------------------------------------------------------- Cartesian Forces: Max 0.006320844 RMS 0.001436347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012911017 RMS 0.001209287 Search for a local minimum. Step number 35 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 DE= -5.72D-04 DEPred=-5.66D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 5.0454D+00 1.5579D+00 Trust test= 1.01D+00 RLast= 5.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00265 0.00283 0.00331 0.00517 Eigenvalues --- 0.00760 0.00902 0.00996 0.01120 0.01218 Eigenvalues --- 0.01324 0.01395 0.01469 0.01618 0.01666 Eigenvalues --- 0.01822 0.01891 0.01943 0.02080 0.02104 Eigenvalues --- 0.02147 0.02289 0.02315 0.02404 0.02466 Eigenvalues --- 0.02578 0.02684 0.02788 0.03074 0.03151 Eigenvalues --- 0.04428 0.04839 0.05208 0.05426 0.05452 Eigenvalues --- 0.05521 0.05730 0.06023 0.06195 0.08377 Eigenvalues --- 0.08675 0.09604 0.12061 0.13307 0.13905 Eigenvalues --- 0.14139 0.14729 0.15325 0.15752 0.15820 Eigenvalues --- 0.15990 0.16002 0.16028 0.16050 0.16101 Eigenvalues --- 0.16201 0.16243 0.16912 0.19146 0.20790 Eigenvalues --- 0.22031 0.22150 0.22334 0.23021 0.23506 Eigenvalues --- 0.23646 0.24108 0.24546 0.24805 0.24924 Eigenvalues --- 0.24956 0.25359 0.25766 0.26143 0.27771 Eigenvalues --- 0.27821 0.28239 0.29481 0.31572 0.32988 Eigenvalues --- 0.33307 0.33549 0.33600 0.33627 0.33842 Eigenvalues --- 0.33911 0.34388 0.34855 0.35305 0.35778 Eigenvalues --- 0.37119 0.37292 0.37721 0.38743 0.38915 Eigenvalues --- 0.38935 0.38997 0.39522 0.40207 0.40635 Eigenvalues --- 0.40727 0.41647 0.42203 0.42589 0.43867 Eigenvalues --- 0.44062 0.45313 0.46979 0.47832 0.48899 Eigenvalues --- 0.49264 0.49668 0.52208 0.53073 0.56591 Eigenvalues --- 0.56899 0.57523 0.58453 0.59293 0.68630 Eigenvalues --- 0.75691 0.80985 0.92385 RFO step: Lambda=-9.80174926D-04 EMin= 7.16380360D-04 Quartic linear search produced a step of 0.06252. Iteration 1 RMS(Cart)= 0.10406356 RMS(Int)= 0.00213111 Iteration 2 RMS(Cart)= 0.01273385 RMS(Int)= 0.00004209 Iteration 3 RMS(Cart)= 0.00006704 RMS(Int)= 0.00003727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86584 -0.00018 -0.00004 -0.00053 -0.00057 2.86527 R2 2.63154 0.00068 -0.00008 0.00062 0.00054 2.63208 R3 2.77706 -0.00080 0.00002 -0.00006 -0.00003 2.77703 R4 2.03325 -0.00033 0.00003 0.00044 0.00047 2.03372 R5 2.04647 0.00040 0.00001 0.00108 0.00109 2.04756 R6 2.04542 0.00050 -0.00006 0.00017 0.00011 2.04553 R7 2.04777 0.00075 -0.00003 0.00132 0.00129 2.04906 R8 1.79103 0.00095 -0.00009 -0.00007 -0.00017 1.79087 R9 2.58817 -0.00044 -0.00004 -0.00360 -0.00364 2.58453 R10 2.43060 0.00127 0.00003 0.00351 0.00354 2.43414 R11 2.51068 -0.00022 0.00006 0.00102 0.00108 2.51175 R12 2.72828 -0.00107 -0.00003 -0.00564 -0.00569 2.72260 R13 2.58857 -0.00125 0.00009 -0.00172 -0.00165 2.58692 R14 2.58247 0.00201 -0.00010 0.00270 0.00261 2.58507 R15 2.02367 0.00024 -0.00003 -0.00064 -0.00068 2.02299 R16 2.64381 0.00050 0.00003 0.00103 0.00107 2.64489 R17 2.26629 0.00190 -0.00001 0.00275 0.00273 2.26902 R18 2.53715 0.00095 0.00002 0.00208 0.00211 2.53926 R19 1.88353 -0.00134 0.00008 -0.00102 -0.00094 1.88259 R20 2.64369 0.00151 -0.00010 0.00176 0.00168 2.64537 R21 2.57534 -0.00054 0.00010 0.00143 0.00152 2.57686 R22 2.60625 0.00132 -0.00025 0.00117 0.00092 2.60717 R23 2.63058 0.00178 0.00005 0.00006 0.00011 2.63070 R24 2.61445 -0.00063 0.00015 -0.00095 -0.00081 2.61363 R25 2.60887 -0.00061 -0.00012 -0.00046 -0.00058 2.60828 R26 2.02890 -0.00017 0.00001 -0.00022 -0.00021 2.02870 R27 2.61294 0.00176 -0.00016 0.00307 0.00292 2.61587 R28 2.55752 0.00413 0.00005 0.00461 0.00466 2.56218 R29 2.62639 -0.00053 0.00020 -0.00094 -0.00073 2.62566 R30 2.03051 -0.00001 0.00001 0.00019 0.00020 2.03071 R31 2.02912 -0.00042 -0.00003 -0.00182 -0.00185 2.02727 R32 2.67397 0.00142 -0.00001 -0.00746 -0.00747 2.66651 R33 2.88217 -0.00046 0.00011 0.00342 0.00353 2.88570 R34 2.04676 0.00050 -0.00017 -0.00136 -0.00153 2.04523 R35 2.04489 -0.00264 0.00027 -0.00007 0.00019 2.04508 R36 2.73357 0.00014 -0.00023 -0.00257 -0.00279 2.73077 R37 2.03849 0.00003 0.00000 0.00045 0.00045 2.03895 R38 2.04693 0.00029 0.00001 0.00059 0.00060 2.04752 R39 1.88336 0.00024 -0.00003 -0.00088 -0.00091 1.88244 R40 2.59470 0.00199 -0.00036 -0.00351 -0.00387 2.59084 R41 2.38982 -0.00006 -0.00013 -0.00299 -0.00311 2.38671 R42 2.61763 0.00055 0.00018 0.00714 0.00732 2.62495 R43 1.89348 0.00023 -0.00003 -0.00032 -0.00034 1.89314 R44 1.88496 0.00043 0.00005 0.00195 0.00200 1.88696 R45 1.88247 0.00047 0.00004 0.00167 0.00172 1.88419 A1 1.87653 0.00032 -0.00003 0.00666 0.00664 1.88317 A2 1.96668 -0.00187 0.00018 -0.00857 -0.00839 1.95828 A3 1.92127 0.00054 -0.00008 -0.00028 -0.00036 1.92091 A4 1.91513 0.00095 -0.00003 0.00288 0.00287 1.91801 A5 1.94765 -0.00039 -0.00007 -0.00392 -0.00400 1.94365 A6 1.83782 0.00043 0.00003 0.00283 0.00285 1.84067 A7 1.90126 0.00106 -0.00016 0.00737 0.00720 1.90846 A8 1.92726 -0.00095 -0.00000 -0.00872 -0.00871 1.91855 A9 1.93860 -0.00007 0.00019 0.00148 0.00166 1.94026 A10 1.90155 0.00004 -0.00005 0.00108 0.00105 1.90260 A11 1.88721 -0.00017 -0.00013 -0.00015 -0.00029 1.88691 A12 1.90716 0.00012 0.00014 -0.00086 -0.00072 1.90644 A13 1.91513 -0.00091 -0.00009 -0.00378 -0.00388 1.91125 A14 2.10974 -0.00001 0.00001 -0.00194 -0.00196 2.10777 A15 2.03300 0.00025 -0.00002 0.00148 0.00144 2.03444 A16 2.12179 -0.00009 -0.00005 -0.00039 -0.00043 2.12136 A17 2.12814 -0.00015 0.00007 -0.00082 -0.00082 2.12732 A18 2.10785 -0.00021 0.00005 -0.00150 -0.00146 2.10639 A19 2.13335 0.00025 -0.00012 0.00081 0.00070 2.13405 A20 2.04198 -0.00004 0.00007 0.00068 0.00076 2.04274 A21 2.08414 -0.00228 0.00040 0.00230 0.00265 2.08679 A22 2.07825 0.00256 -0.00030 -0.00041 -0.00077 2.07748 A23 2.12015 -0.00029 -0.00003 -0.00133 -0.00142 2.11873 A24 2.04652 -0.00003 0.00003 0.00236 0.00238 2.04889 A25 2.14418 0.00010 0.00010 0.00306 0.00317 2.14735 A26 2.09249 -0.00007 -0.00014 -0.00542 -0.00555 2.08694 A27 2.14810 0.00029 -0.00002 0.00144 0.00139 2.14950 A28 2.10050 -0.00080 0.00002 -0.00505 -0.00502 2.09548 A29 2.03452 0.00052 0.00000 0.00371 0.00368 2.03820 A30 2.07468 -0.00093 0.00011 -0.00845 -0.00836 2.06633 A31 2.11710 0.00016 -0.00020 0.00035 0.00013 2.11723 A32 2.07820 0.00077 -0.00009 0.00669 0.00658 2.08478 A33 2.06426 0.00051 -0.00014 0.00245 0.00222 2.06648 A34 2.09344 -0.00192 0.00020 -0.00380 -0.00362 2.08983 A35 2.09927 0.00209 -0.00035 0.00317 0.00282 2.10209 A36 2.09047 -0.00017 0.00015 0.00063 0.00079 2.09126 A37 2.10324 0.00094 -0.00004 0.00278 0.00270 2.10594 A38 2.07172 -0.00161 0.00015 -0.00463 -0.00447 2.06725 A39 2.10786 0.00067 -0.00011 0.00202 0.00191 2.10977 A40 2.07436 0.00003 -0.00004 -0.00130 -0.00135 2.07301 A41 2.07945 0.00005 0.00005 0.00067 0.00073 2.08018 A42 2.12938 -0.00007 -0.00001 0.00063 0.00062 2.13000 A43 2.09893 -0.00184 0.00006 -0.00411 -0.00409 2.09484 A44 1.98493 0.00423 -0.00109 0.00054 -0.00062 1.98431 A45 2.19911 -0.00239 0.00103 0.00397 0.00493 2.20403 A46 2.11994 -0.00005 0.00015 -0.00058 -0.00043 2.11951 A47 2.08551 0.00003 -0.00008 -0.00010 -0.00018 2.08533 A48 2.07772 0.00001 -0.00007 0.00069 0.00061 2.07834 A49 2.07477 0.00136 -0.00020 0.00337 0.00318 2.07796 A50 2.11230 -0.00036 0.00043 0.00290 0.00331 2.11561 A51 2.09611 -0.00100 -0.00022 -0.00626 -0.00650 2.08961 A52 2.06474 0.01291 -0.00131 0.01422 0.01291 2.07765 A53 1.92286 -0.00092 0.00100 0.00843 0.00941 1.93227 A54 1.84054 0.00126 -0.00105 -0.00290 -0.00392 1.83663 A55 1.92689 0.00138 -0.00051 0.00009 -0.00049 1.92641 A56 1.92373 -0.00010 -0.00040 -0.00804 -0.00841 1.91532 A57 1.95339 -0.00150 0.00096 0.00302 0.00394 1.95733 A58 1.89290 0.00007 -0.00013 -0.00121 -0.00133 1.89157 A59 1.97759 -0.00078 -0.00023 -0.00194 -0.00217 1.97542 A60 1.92900 -0.00065 0.00061 0.00417 0.00479 1.93379 A61 1.89802 0.00101 -0.00033 -0.00116 -0.00149 1.89653 A62 1.88528 0.00066 -0.00033 0.00201 0.00168 1.88696 A63 1.89212 -0.00017 0.00035 -0.00276 -0.00242 1.88971 A64 1.87909 -0.00003 -0.00007 -0.00039 -0.00046 1.87862 A65 2.01650 0.00138 0.00010 0.01160 0.01146 2.02796 A66 2.10631 -0.00202 -0.00005 0.00533 0.00504 2.11135 A67 2.00161 0.00043 0.00000 0.00465 0.00435 2.00596 A68 2.11269 0.00091 -0.00018 0.00272 0.00253 2.11522 A69 1.95770 0.00012 -0.00001 -0.00241 -0.00244 1.95526 A70 2.21254 -0.00103 0.00019 -0.00010 0.00007 2.21261 A71 1.95354 0.00071 0.00002 0.00332 0.00333 1.95687 A72 2.00582 0.00012 -0.00014 -0.00244 -0.00261 2.00321 A73 2.00551 0.00004 -0.00014 -0.00449 -0.00465 2.00085 A74 1.95822 -0.00021 -0.00003 -0.00330 -0.00338 1.95484 D1 1.06917 -0.00003 0.00052 -0.00494 -0.00440 1.06477 D2 -3.12641 0.00010 0.00036 -0.00430 -0.00394 -3.13036 D3 -1.00767 -0.00045 0.00067 -0.01030 -0.00963 -1.01731 D4 -3.10154 0.00021 0.00058 -0.00214 -0.00155 -3.10309 D5 -1.01393 0.00034 0.00042 -0.00150 -0.00110 -1.01503 D6 1.10481 -0.00021 0.00073 -0.00750 -0.00679 1.09802 D7 -1.05581 -0.00008 0.00068 -0.00415 -0.00345 -1.05926 D8 1.03179 0.00006 0.00052 -0.00351 -0.00300 1.02879 D9 -3.13265 -0.00049 0.00082 -0.00951 -0.00869 -3.14134 D10 -2.98516 -0.00025 0.00116 0.07531 0.07648 -2.90867 D11 1.15349 0.00126 0.00098 0.07984 0.08081 1.23430 D12 -0.87670 0.00039 0.00100 0.07692 0.07792 -0.79878 D13 -1.26273 -0.00016 0.00004 -0.05039 -0.05036 -1.31308 D14 1.84092 -0.00037 0.00156 -0.03389 -0.03232 1.80860 D15 0.82758 -0.00033 0.00010 -0.04557 -0.04548 0.78210 D16 -2.35197 -0.00053 0.00162 -0.02907 -0.02744 -2.37941 D17 2.92592 -0.00004 0.00002 -0.04709 -0.04707 2.87885 D18 -0.25362 -0.00025 0.00154 -0.03058 -0.02903 -0.28266 D19 0.02731 0.00029 -0.00070 0.00065 -0.00006 0.02725 D20 -3.11609 0.00012 -0.00051 -0.00204 -0.00256 -3.11865 D21 0.01081 -0.00036 0.00036 -0.01262 -0.01226 -0.00145 D22 3.14047 0.00040 -0.00100 -0.00277 -0.00380 3.13667 D23 0.02313 -0.00027 0.00076 0.00349 0.00426 0.02739 D24 -3.11401 0.00001 0.00013 0.00362 0.00377 -3.11024 D25 -3.09461 -0.00044 0.00063 -0.00910 -0.00847 -3.10308 D26 0.05143 -0.00017 0.00000 -0.00897 -0.00896 0.04247 D27 -0.03707 0.00034 -0.00037 0.01065 0.01028 -0.02678 D28 3.11604 -0.00038 0.00094 0.00121 0.00213 3.11818 D29 3.08058 0.00052 -0.00025 0.02330 0.02306 3.10365 D30 -0.04949 -0.00020 0.00107 0.01385 0.01491 -0.03458 D31 -2.95801 0.00010 -0.00014 -0.01155 -0.01168 -2.96968 D32 0.20874 -0.00009 -0.00027 -0.02486 -0.02511 0.18363 D33 3.11699 0.00007 0.00039 0.00161 0.00202 3.11901 D34 0.01429 0.00022 -0.00116 -0.01532 -0.01647 -0.00219 D35 -0.02883 -0.00019 0.00098 0.00149 0.00249 -0.02634 D36 -3.13153 -0.00004 -0.00057 -0.01545 -0.01601 3.13565 D37 3.13979 0.00005 -0.00048 -0.00359 -0.00403 3.13577 D38 -0.00004 0.00021 -0.00065 -0.00099 -0.00163 -0.00167 D39 -0.04056 -0.00021 0.00109 0.01335 0.01444 -0.02612 D40 3.10279 -0.00004 0.00092 0.01595 0.01684 3.11963 D41 0.05912 -0.00047 0.00125 0.00272 0.00395 0.06307 D42 3.02519 -0.00039 -0.00006 -0.00588 -0.00591 3.01927 D43 -3.09365 0.00023 -0.00003 0.01193 0.01188 -3.08178 D44 -0.12759 0.00032 -0.00134 0.00334 0.00201 -0.12558 D45 0.14566 -0.00030 0.00086 -0.00968 -0.00881 0.13685 D46 -2.99666 -0.00022 0.00061 -0.00748 -0.00685 -3.00350 D47 3.11138 -0.00039 -0.00043 -0.01978 -0.02025 3.09113 D48 -0.03094 -0.00031 -0.00068 -0.01759 -0.01829 -0.04922 D49 -0.19152 0.00019 -0.00027 0.01826 0.01802 -0.17350 D50 2.97885 -0.00009 -0.00015 0.01169 0.01156 2.99041 D51 0.02098 -0.00010 0.00001 -0.00187 -0.00187 0.01911 D52 3.13320 0.00015 -0.00011 0.00473 0.00464 3.13784 D53 -3.11989 -0.00019 0.00025 -0.00406 -0.00382 -3.12371 D54 -0.00767 0.00006 0.00014 0.00254 0.00269 -0.00498 D55 -3.13446 -0.00022 0.00020 -0.00190 -0.00173 -3.13618 D56 0.02799 -0.00020 0.00006 -0.02165 -0.02156 0.00643 D57 0.00641 -0.00013 -0.00005 0.00029 0.00023 0.00665 D58 -3.11433 -0.00012 -0.00019 -0.01946 -0.01960 -3.13392 D59 3.11426 0.00029 -0.00016 0.00465 0.00448 3.11874 D60 -0.02395 0.00019 -0.00008 0.00527 0.00518 -0.01877 D61 0.00152 0.00001 -0.00004 -0.00196 -0.00200 -0.00048 D62 -3.13669 -0.00010 0.00003 -0.00134 -0.00130 -3.13799 D63 0.00601 -0.00001 -0.00015 -0.00149 -0.00164 0.00437 D64 -3.14033 -0.00013 0.00009 0.00010 0.00020 -3.14013 D65 -3.13907 0.00009 -0.00022 -0.00213 -0.00236 -3.14143 D66 -0.00222 -0.00002 0.00001 -0.00053 -0.00052 -0.00274 D67 0.00091 0.00012 -0.00013 -0.00363 -0.00375 -0.00284 D68 3.14087 0.00026 -0.00030 0.00340 0.00311 -3.13921 D69 3.11891 0.00019 -0.00000 0.01866 0.01868 3.13758 D70 -0.02432 0.00033 -0.00018 0.02569 0.02554 0.00122 D71 -2.76222 -0.00010 -0.01101 -0.14101 -0.15200 -2.91421 D72 0.40164 -0.00010 -0.01114 -0.16199 -0.17316 0.22848 D73 -0.00720 -0.00005 0.00023 0.00426 0.00450 -0.00270 D74 3.13601 -0.00019 0.00040 -0.00270 -0.00227 3.13374 D75 3.13912 0.00006 -0.00000 0.00267 0.00267 -3.14140 D76 -0.00085 -0.00008 0.00017 -0.00429 -0.00410 -0.00496 D77 -1.74228 0.00157 0.01525 0.07551 0.09075 -1.65153 D78 2.46532 0.00144 0.01579 0.08232 0.09812 2.56343 D79 0.42409 -0.00003 0.01681 0.08531 0.10210 0.52620 D80 -3.09890 -0.00052 0.00055 0.00416 0.00474 -3.09416 D81 1.06557 -0.00034 0.00069 -0.00014 0.00057 1.06614 D82 -0.99363 -0.00053 0.00062 -0.00140 -0.00076 -0.99438 D83 -1.07487 0.00041 -0.00036 0.00087 0.00051 -1.07437 D84 3.08959 0.00058 -0.00022 -0.00343 -0.00366 3.08593 D85 1.03040 0.00039 -0.00029 -0.00469 -0.00499 1.02541 D86 1.03330 -0.00057 -0.00015 -0.00417 -0.00434 1.02897 D87 -1.08542 -0.00039 -0.00001 -0.00847 -0.00851 -1.09392 D88 3.13857 -0.00058 -0.00009 -0.00973 -0.00984 3.12874 D89 1.18424 0.00080 -0.00040 0.05553 0.05518 1.23942 D90 -1.35084 0.00095 -0.00051 0.01689 0.01633 -1.33451 D91 -2.95585 -0.00008 -0.00001 0.06102 0.06106 -2.89479 D92 0.79226 0.00007 -0.00011 0.02238 0.02221 0.81447 D93 -0.92437 0.00015 -0.00009 0.06017 0.06013 -0.86424 D94 2.82374 0.00030 -0.00019 0.02153 0.02128 2.84502 D95 -0.06681 0.00005 0.00032 0.01572 0.01603 -0.05078 D96 3.05221 0.00035 0.00038 0.02498 0.02535 3.07756 D97 -2.60671 -0.00012 0.00019 -0.02487 -0.02467 -2.63137 D98 0.51231 0.00018 0.00024 -0.01560 -0.01534 0.49697 D99 -3.05080 0.00040 -0.00023 0.00909 0.00887 -3.04193 D100 0.11689 0.00003 -0.00029 -0.00160 -0.00190 0.11500 D101 0.62387 0.00018 0.00070 0.05244 0.05313 0.67700 D102 2.93577 0.00004 0.00034 0.04008 0.04045 2.97622 D103 -2.54187 0.00053 0.00075 0.06239 0.06312 -2.47875 D104 -0.22996 0.00040 0.00039 0.05004 0.05044 -0.17953 Item Value Threshold Converged? Maximum Force 0.012911 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.454562 0.001800 NO RMS Displacement 0.104269 0.001200 NO Predicted change in Energy=-5.722876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.405418 -6.807517 1.921542 2 6 0 6.810493 -7.064428 3.359902 3 8 0 5.477317 -7.780355 1.557932 4 7 0 6.027267 -3.237240 0.986226 5 6 0 4.013183 -4.013612 2.037706 6 6 0 4.550663 -5.222162 2.168830 7 7 0 5.825348 -5.469773 1.738494 8 6 0 6.602685 -4.467559 1.146692 9 1 0 7.271771 -6.834330 1.283643 10 1 0 7.266351 -8.044527 3.434853 11 1 0 7.525296 -6.317600 3.680843 12 1 0 5.949870 -7.041643 4.019107 13 1 0 5.362629 -7.772416 0.617245 14 6 0 4.826811 -3.012803 1.395749 15 8 0 7.725752 -4.714970 0.801400 16 7 0 4.277333 -1.797026 1.235938 17 8 0 2.756029 -3.734647 2.502188 18 1 0 4.798764 -1.101837 0.748821 19 6 0 2.930558 -1.562152 1.537044 20 6 0 2.186785 -2.544271 2.158083 21 6 0 0.855647 -2.335893 2.470407 22 6 0 2.337132 -0.345351 1.212703 23 6 0 0.279952 -1.123103 2.149799 24 6 0 1.006423 -0.119912 1.520203 25 8 0 3.177201 0.524046 0.598902 26 1 0 0.529381 0.809706 1.277080 27 6 0 2.790114 1.874761 0.469263 28 6 0 2.131397 2.120040 -0.886392 29 1 0 3.709512 2.441757 0.536863 30 1 0 2.149651 2.163829 1.292321 31 7 0 1.769492 3.502458 -1.101228 32 1 0 1.241415 1.519634 -0.994124 33 1 0 2.823016 1.824771 -1.666430 34 1 0 2.523575 4.136889 -1.246709 35 1 0 4.016988 -6.040704 2.606092 36 1 0 0.303435 -3.117638 2.956646 37 1 0 -0.753159 -0.948535 2.388513 38 6 0 0.666220 4.045373 -0.494837 39 7 0 -0.096966 3.342253 0.225105 40 7 0 0.538583 5.402142 -0.763881 41 1 0 -0.906719 3.850339 0.524709 42 1 0 0.775635 5.667863 -1.696766 43 1 0 -0.324248 5.805144 -0.468478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516235 0.000000 3 O 1.392837 2.353084 0.000000 4 N 3.710080 4.571121 4.611853 0.000000 5 C 3.679972 4.345184 4.069671 2.401021 0.000000 6 C 2.452472 3.149512 2.788590 2.742048 1.329162 7 N 1.469540 2.478386 2.343611 2.364505 2.343902 8 C 2.472794 3.418364 3.522809 1.367677 2.775877 9 H 1.076198 2.139293 2.047013 3.817892 4.375324 10 H 2.135769 1.083521 2.606389 5.535441 5.365016 11 H 2.142262 1.082450 3.292509 4.358172 4.510343 12 H 2.159194 1.084316 2.612735 4.865988 4.104349 13 H 1.928634 3.181152 0.947686 4.598447 4.238789 14 C 4.143467 4.920219 4.814459 1.288091 1.440735 15 O 2.716018 3.592156 3.876131 2.258914 3.975365 16 N 5.486696 6.218814 6.110963 2.280098 2.371890 17 O 4.806009 5.316182 4.966365 3.639581 1.368941 18 H 6.042466 6.813023 6.761486 2.474980 3.279755 19 C 6.303677 6.975080 6.719558 3.563556 2.726242 20 C 6.002340 6.576843 6.213241 4.074649 2.347165 21 C 7.148191 7.655745 7.199625 5.455353 3.601667 22 C 7.668963 8.352688 8.078318 4.693763 4.116541 23 C 8.359785 8.911322 8.466517 6.233387 4.722777 24 C 8.604318 9.235693 8.869764 5.933949 4.946647 25 O 8.119272 8.854878 8.670256 4.734994 4.833152 26 H 9.641848 10.285548 9.917162 6.832944 5.998318 27 C 9.516380 10.219018 10.081047 6.072805 6.215211 28 C 10.288490 11.148067 10.732554 6.883673 7.050755 29 H 9.733156 10.390052 10.423977 6.150197 6.634496 30 H 9.949499 10.543200 10.489552 6.655911 6.495316 31 N 11.701476 12.528864 12.170495 8.240731 8.448571 32 H 10.222988 11.120175 10.533074 7.032355 6.891407 33 H 10.011171 10.962748 10.473789 6.551928 7.015970 34 H 12.036883 12.847880 12.594098 8.464020 8.912742 35 H 2.600233 3.069187 2.501517 3.811115 2.105274 36 H 7.205612 7.621127 7.103970 6.054677 3.925487 37 H 9.262341 9.775304 9.283451 7.292377 5.677656 38 C 12.512494 13.267960 12.930907 9.163560 9.086428 39 N 12.172787 12.877847 12.512452 9.020824 8.619025 40 N 13.809672 14.551901 14.267451 10.384000 10.420085 41 H 13.000323 13.664766 13.307762 9.926074 9.398741 42 H 14.157038 14.969991 14.613468 10.680775 10.870094 43 H 14.494131 15.204832 14.910744 11.145520 11.022805 6 7 8 9 10 6 C 0.000000 7 N 1.367962 0.000000 8 C 2.413501 1.399613 0.000000 9 H 3.284367 2.039864 2.463338 0.000000 10 H 4.116251 3.403451 4.297771 2.468261 0.000000 11 H 3.512066 2.716864 3.270441 2.465330 1.763474 12 H 2.948189 2.772629 3.911885 3.045187 1.755064 13 H 3.093623 2.602590 3.569332 2.229106 3.411322 14 C 2.356943 2.674183 2.309129 4.538113 5.952105 15 O 3.494038 2.249314 1.200716 2.220438 4.269904 16 N 3.560415 4.017212 3.542171 5.860322 7.266411 17 O 2.354684 3.607576 4.143825 5.611132 6.307768 18 H 4.365210 4.594801 3.839338 6.266041 7.842493 19 C 4.052107 4.867226 4.698753 6.834193 8.026329 20 C 3.571993 4.687617 4.921598 6.710167 7.595061 21 C 4.698366 5.920712 6.270938 7.925338 8.638043 22 C 5.440329 6.221238 5.932276 8.152456 9.408106 23 C 5.919596 7.057912 7.222781 9.069392 9.918026 24 C 6.246224 7.203521 7.096457 9.186619 10.278721 25 O 6.113099 6.651107 6.078663 8.448673 9.908794 26 H 7.304064 8.227516 8.046835 10.192701 11.333146 27 C 7.506955 8.047718 7.430991 9.828363 11.279348 28 C 8.312349 8.839715 8.217196 10.550508 12.180284 29 H 7.880768 8.277258 7.515384 9.964595 11.446030 30 H 7.815753 8.484203 7.989120 10.353891 11.618158 31 N 9.723538 10.247679 9.588226 11.950392 13.569243 32 H 8.149062 8.793830 8.317018 10.551878 12.140381 33 H 8.206902 8.591733 7.860850 10.172235 11.965340 34 H 10.166948 10.587781 9.818555 12.219480 13.885166 35 H 1.070522 2.085390 3.360128 3.601712 3.906471 36 H 4.805062 6.124374 6.691694 8.072821 8.543133 37 H 6.814887 8.008800 8.248278 10.013133 10.759204 38 C 10.395731 11.051804 10.507438 12.851623 14.323752 39 N 9.936183 10.724549 10.330915 12.608792 13.934837 40 N 11.729170 12.345457 11.740300 14.115928 15.611059 41 H 10.714310 11.561077 11.223433 13.476863 14.722631 42 H 12.156739 12.702266 12.031897 14.400953 16.015384 43 H 12.341865 13.031194 12.494783 14.850109 16.268576 11 12 13 14 15 11 H 0.000000 12 H 1.766529 0.000000 13 H 4.022344 3.528675 0.000000 14 C 4.839955 4.937087 4.852535 0.000000 15 O 3.301485 4.349805 3.868623 3.413867 0.000000 16 N 6.079672 6.168421 6.104584 1.343718 4.538151 17 O 5.550385 4.841269 5.162456 2.456298 5.343394 18 H 6.575326 6.877580 6.695662 2.017695 4.650242 19 C 6.951386 6.730654 6.732636 2.391678 5.785785 20 C 6.712414 6.152282 6.308223 2.787546 6.101859 21 C 7.861511 7.105889 7.300882 4.169321 7.459486 22 C 8.287129 8.109753 8.041735 3.653396 6.949817 23 C 9.045546 8.406628 8.508566 4.981313 8.376134 24 C 9.250698 8.865244 8.851706 4.793712 8.171941 25 O 8.672509 8.753579 8.579494 3.983149 6.941009 26 H 10.272263 9.926938 9.871600 5.752700 9.084936 27 C 9.992545 10.103846 9.985377 5.375387 8.239865 28 C 11.006704 11.071634 10.514869 6.230529 8.992374 29 H 10.058387 10.347952 10.347396 5.633672 8.210901 30 H 10.321687 10.325587 10.464604 5.828842 8.868584 31 N 12.346295 12.444736 11.957699 7.617789 10.325848 32 H 11.079923 10.981689 10.291895 6.253762 9.172830 33 H 10.816791 10.987076 10.186796 6.065826 8.537869 34 H 12.593423 12.822944 12.384107 7.962761 10.469613 35 H 3.679672 2.595096 2.960590 3.359900 4.332368 36 H 7.932181 6.957648 7.261901 4.786263 7.892233 37 H 9.951371 9.204097 9.333039 6.031819 9.412592 38 C 13.110089 13.084898 12.765310 8.408488 11.325229 39 N 12.780992 12.600951 12.389383 8.124082 11.244815 40 N 14.349986 14.387731 14.097799 9.688354 12.508455 41 H 13.581128 13.336375 13.206125 8.985254 12.163907 42 H 14.769154 14.865243 14.388755 10.066262 12.741592 43 H 15.026414 14.984756 14.760404 10.380989 13.307437 16 17 18 19 20 16 N 0.000000 17 O 2.769861 0.000000 18 H 0.996223 3.765468 0.000000 19 C 1.399868 2.383631 2.079273 0.000000 20 C 2.403979 1.363614 3.299859 1.379654 0.000000 21 C 3.677258 2.359868 4.476039 2.403144 1.383075 22 C 2.423278 3.650420 2.616694 1.392104 2.398248 23 C 4.155522 3.615978 4.731052 2.755711 2.378192 24 C 3.686783 4.134214 3.992626 2.404712 2.770860 25 O 2.646409 4.683625 2.301182 2.300688 3.581416 26 H 4.565510 5.206726 4.707514 3.385106 3.843477 27 C 4.035050 5.966523 3.601800 3.601701 4.769063 28 C 4.944970 6.793379 4.491020 4.479982 5.570251 29 H 4.333406 6.551305 3.713281 4.199812 5.459627 30 H 4.496507 6.051735 4.240020 3.814792 4.787184 31 N 6.311587 8.144541 5.813665 5.827420 6.881873 32 H 5.018984 6.490433 4.750232 4.330984 5.229288 33 H 4.863763 6.949028 4.278090 4.663159 5.841251 34 H 6.667124 8.721774 6.050031 6.355626 7.506259 35 H 4.466979 2.630344 5.334138 4.730816 3.971825 36 H 4.527330 2.569524 5.398697 3.366984 2.124490 37 H 5.230126 4.482159 5.791023 3.830313 3.353020 38 C 7.083032 8.595241 6.717021 6.379663 7.264538 39 N 6.824109 7.962864 6.632676 5.911030 6.603263 40 N 8.354971 9.953150 7.920805 7.714739 8.625540 41 H 7.698894 8.652061 7.558228 6.711526 7.288945 42 H 8.751411 10.486199 8.245926 8.208187 9.180977 43 H 9.048346 10.455648 8.685244 8.300177 9.105869 21 22 23 24 25 21 C 0.000000 22 C 2.781883 0.000000 23 C 1.380245 2.390614 0.000000 24 C 2.415822 1.384257 1.389439 0.000000 25 O 4.131755 1.355846 3.675925 2.444536 0.000000 26 H 3.380129 2.146221 2.135322 1.072784 2.748177 27 C 5.047410 2.384700 4.255854 2.874848 1.411054 28 C 5.722847 3.244485 4.812928 3.474860 2.418057 29 H 5.891442 3.179333 5.203044 3.851727 1.991186 30 H 4.828026 2.517434 3.877494 2.564054 2.055621 31 N 6.904928 4.525719 5.846684 4.536049 3.707158 32 H 5.197777 3.090122 4.218141 3.010842 2.697442 33 H 6.188302 3.637983 5.451672 4.151678 2.636107 34 H 7.648258 5.116048 6.651136 5.298859 4.109275 35 H 4.872177 6.099220 6.193258 6.730411 6.915923 36 H 1.073541 3.855234 2.151679 3.397634 5.203782 37 H 2.125965 3.360991 1.074606 2.129955 4.562777 38 C 7.039113 4.998610 5.818629 4.639582 4.461057 39 N 6.179822 4.527539 4.877080 3.857633 4.336148 40 N 8.392756 6.338403 7.150891 5.994080 5.710981 41 H 6.720205 5.347872 5.365094 4.518187 5.267650 42 H 9.023960 6.860177 7.820420 6.625744 6.123436 43 H 8.735313 6.909263 7.431086 6.389979 6.425686 26 27 28 29 30 26 H 0.000000 27 C 2.626371 0.000000 28 C 2.994001 1.527046 0.000000 29 H 3.650307 1.082288 2.149326 0.000000 30 H 2.111672 1.082210 2.179230 1.755314 0.000000 31 N 3.800676 2.481433 1.445064 2.751746 2.768668 32 H 2.483819 2.160112 1.078963 3.047250 2.543169 33 H 3.867217 2.136531 1.083503 2.453781 3.053291 34 H 4.627793 2.851811 2.085980 2.731491 3.237199 35 H 7.801140 8.290104 9.074725 8.736612 8.516296 36 H 4.277385 6.106938 6.748603 6.954393 5.837155 37 H 2.443687 4.920295 5.334962 5.902383 4.394856 38 C 3.691606 3.186216 2.450912 3.591324 2.989098 39 N 2.812962 3.247827 2.773956 3.923947 2.752258 40 N 5.025543 4.362621 3.650242 4.528864 4.160551 41 H 3.445852 4.191964 3.770318 4.826369 3.574205 42 H 5.701411 4.810138 3.883535 4.899437 4.806330 43 H 5.360043 5.101620 4.448015 5.347364 4.741283 31 32 33 34 35 31 N 0.000000 32 H 2.054733 0.000000 33 H 2.060097 1.745441 0.000000 34 H 0.996147 2.925365 2.368907 0.000000 35 H 10.481765 8.821795 9.030266 10.984432 0.000000 36 H 7.901982 6.163819 7.221393 8.673256 4.738953 37 H 6.193012 4.638148 6.076415 7.057858 6.980818 38 C 1.371013 2.638086 3.309905 2.005855 11.071240 39 N 2.295319 2.568992 3.795649 3.108845 10.518250 40 N 2.288611 3.952323 4.339449 2.402953 12.425568 41 H 3.150683 3.514758 4.776499 3.871298 11.243121 42 H 2.455890 4.233020 4.354543 2.366797 12.888424 43 H 3.175923 4.592734 5.213802 3.390990 12.985508 36 37 38 39 40 36 H 0.000000 37 H 2.478744 0.000000 38 C 7.959464 5.938641 0.000000 39 N 7.025085 4.849926 1.262992 0.000000 40 N 9.299692 7.206753 1.389064 2.371743 0.000000 41 H 7.478736 5.150392 1.884582 1.001806 2.481423 42 H 9.953001 7.924862 2.022147 3.140618 0.998536 43 H 9.578178 7.345648 2.019534 2.568764 0.997071 41 42 43 41 H 0.000000 42 H 3.326960 0.000000 43 H 2.268691 1.654472 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.904051 -0.380768 -0.288278 2 6 0 -6.603011 0.065665 0.981021 3 8 0 -6.235754 0.518758 -1.298635 4 7 0 -2.464794 -1.696313 0.165094 5 6 0 -2.404258 0.701682 0.060926 6 6 0 -3.722388 0.724946 -0.108377 7 7 0 -4.444347 -0.436824 -0.128064 8 6 0 -3.825271 -1.682635 0.025609 9 1 0 -6.203577 -1.382895 -0.541707 10 1 0 -7.675005 0.053204 0.823881 11 1 0 -6.357840 -0.606676 1.793146 12 1 0 -6.313903 1.074697 1.253071 13 1 0 -5.986640 0.157267 -2.138502 14 6 0 -1.793270 -0.597277 0.183868 15 8 0 -4.493342 -2.680332 0.025831 16 7 0 -0.457558 -0.626950 0.327306 17 8 0 -1.670330 1.855306 0.128012 18 1 0 -0.004468 -1.513485 0.362317 19 6 0 0.313010 0.535504 0.206651 20 6 0 -0.310293 1.761475 0.097404 21 6 0 0.427904 2.925317 -0.018500 22 6 0 1.703129 0.462147 0.194737 23 6 0 1.805544 2.840656 -0.022611 24 6 0 2.456789 1.617714 0.081475 25 8 0 2.182941 -0.801586 0.299998 26 1 0 3.528934 1.583160 0.068120 27 6 0 3.553014 -0.993131 0.577994 28 6 0 4.343765 -1.189779 -0.713483 29 1 0 3.598621 -1.894466 1.175373 30 1 0 3.935824 -0.171855 1.169720 31 7 0 5.746483 -1.453165 -0.487169 32 1 0 4.263703 -0.320667 -1.347830 33 1 0 3.923104 -2.029930 -1.253084 34 1 0 5.970094 -2.344676 -0.103091 35 1 0 -4.266004 1.638016 -0.238004 36 1 0 -0.085192 3.864902 -0.098512 37 1 0 2.390268 3.737935 -0.110734 38 6 0 6.607445 -0.443193 -0.143109 39 7 0 6.213663 0.754398 -0.066575 40 7 0 7.889591 -0.914664 0.108522 41 1 0 6.969164 1.389735 0.104248 42 1 0 8.194971 -1.643094 -0.502384 43 1 0 8.580203 -0.203656 0.216569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6527570 0.0793896 0.0723235 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2144.3287970920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.87D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000352 -0.000111 0.000403 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64733674 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0014 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 -0.000397368 -0.000379107 0.000087841 2 6 0.000080326 -0.000861169 -0.000463541 3 8 -0.000443029 -0.000142254 0.001403926 4 7 -0.000602139 0.000087223 -0.000388148 5 6 -0.000433058 -0.000445040 -0.000239730 6 6 0.000072592 0.000004315 0.001197123 7 7 0.001164291 0.000364872 -0.002494086 8 6 -0.000157310 -0.000634945 0.000675786 9 1 -0.000571820 0.000493608 0.000091460 10 1 0.000090318 0.000069558 0.000099527 11 1 0.000176367 0.000401106 0.000287607 12 1 -0.000435711 0.000556382 0.000013193 13 1 -0.000104015 -0.000022041 -0.000911595 14 6 0.001152775 0.000798395 0.001395938 15 8 0.000486120 0.000701378 0.000026157 16 7 0.000849331 -0.000613996 -0.001003289 17 8 -0.000618184 0.000812258 -0.000757652 18 1 -0.000318491 -0.000560784 0.000496652 19 6 -0.000822188 -0.000259847 -0.000155140 20 6 0.000561564 -0.001226999 0.000480195 21 6 -0.000049931 -0.000087858 0.000196162 22 6 0.003855070 -0.002880384 -0.000591275 23 6 0.000129517 -0.000277790 0.000287845 24 6 -0.000425642 0.000038195 -0.000062546 25 8 -0.006630458 0.000849454 0.002154919 26 1 -0.000154275 -0.000124632 -0.000839135 27 6 0.002134480 0.001830670 0.000859648 28 6 -0.000422613 -0.001345257 0.001111438 29 1 0.000221126 0.001225075 -0.000050932 30 1 0.001241223 0.001230984 -0.003234489 31 7 0.001901385 0.000636850 -0.001560779 32 1 0.000045042 -0.000578555 0.000752190 33 1 -0.000001919 0.000358397 -0.000256032 34 1 0.000152611 0.000083172 -0.000219195 35 1 -0.000028056 -0.000494153 0.000178365 36 1 0.000068417 0.000058027 -0.000103466 37 1 0.000102164 0.000131619 -0.000176586 38 6 -0.000420543 0.001892803 -0.000541693 39 7 -0.001064882 -0.000473775 0.001660737 40 7 -0.000222953 -0.000926056 0.000521269 41 1 -0.000279708 -0.000033650 -0.000098136 42 1 -0.000106050 -0.000161816 0.000359123 43 1 0.000225626 -0.000094232 -0.000189658 ------------------------------------------------------------------- Cartesian Forces: Max 0.006630458 RMS 0.001067992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009911078 RMS 0.000970280 Search for a local minimum. Step number 36 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 35 36 DE= -5.66D-04 DEPred=-5.72D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D+00 1.1322D+00 Trust test= 9.90D-01 RLast= 3.77D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00266 0.00287 0.00401 0.00555 Eigenvalues --- 0.00759 0.00911 0.00990 0.01124 0.01237 Eigenvalues --- 0.01325 0.01400 0.01439 0.01619 0.01730 Eigenvalues --- 0.01820 0.01894 0.01940 0.02075 0.02107 Eigenvalues --- 0.02146 0.02297 0.02321 0.02393 0.02512 Eigenvalues --- 0.02610 0.02686 0.02921 0.03085 0.03187 Eigenvalues --- 0.04441 0.04865 0.05186 0.05435 0.05447 Eigenvalues --- 0.05554 0.05715 0.06021 0.06256 0.08411 Eigenvalues --- 0.08654 0.09610 0.12015 0.13269 0.14133 Eigenvalues --- 0.14505 0.14874 0.15188 0.15773 0.15910 Eigenvalues --- 0.15998 0.16000 0.16032 0.16066 0.16126 Eigenvalues --- 0.16210 0.16257 0.16908 0.19082 0.20580 Eigenvalues --- 0.22003 0.22190 0.22293 0.22793 0.23518 Eigenvalues --- 0.23664 0.23939 0.24554 0.24817 0.24958 Eigenvalues --- 0.25062 0.25400 0.25771 0.26141 0.26449 Eigenvalues --- 0.27774 0.28137 0.29455 0.31641 0.32643 Eigenvalues --- 0.33232 0.33550 0.33598 0.33609 0.33823 Eigenvalues --- 0.33911 0.34382 0.34849 0.35281 0.36032 Eigenvalues --- 0.37112 0.37221 0.37416 0.38539 0.38872 Eigenvalues --- 0.38935 0.38972 0.39315 0.39819 0.40348 Eigenvalues --- 0.40844 0.42135 0.42463 0.42710 0.44023 Eigenvalues --- 0.44330 0.45526 0.46975 0.47841 0.48910 Eigenvalues --- 0.49213 0.49755 0.51596 0.52317 0.56502 Eigenvalues --- 0.56951 0.57464 0.57774 0.58835 0.62222 Eigenvalues --- 0.68980 0.76551 0.85617 RFO step: Lambda=-8.34076146D-04 EMin= 6.74887455D-04 Quartic linear search produced a step of 0.16218. Iteration 1 RMS(Cart)= 0.07721466 RMS(Int)= 0.00200325 Iteration 2 RMS(Cart)= 0.00840425 RMS(Int)= 0.00002050 Iteration 3 RMS(Cart)= 0.00003520 RMS(Int)= 0.00001262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86527 -0.00011 -0.00009 0.00017 0.00008 2.86535 R2 2.63208 0.00035 0.00009 0.00047 0.00056 2.63264 R3 2.77703 -0.00066 -0.00001 -0.00065 -0.00066 2.77637 R4 2.03372 -0.00053 0.00008 -0.00023 -0.00016 2.03356 R5 2.04756 -0.00002 0.00018 -0.00021 -0.00003 2.04753 R6 2.04553 0.00048 0.00002 0.00093 0.00095 2.04649 R7 2.04906 0.00037 0.00021 0.00051 0.00072 2.04979 R8 1.79087 0.00092 -0.00003 0.00141 0.00139 1.79225 R9 2.58453 0.00031 -0.00059 0.00080 0.00021 2.58474 R10 2.43414 -0.00026 0.00057 0.00003 0.00060 2.43474 R11 2.51175 -0.00037 0.00017 -0.00033 -0.00015 2.51160 R12 2.72260 0.00018 -0.00092 0.00067 -0.00026 2.72233 R13 2.58692 -0.00040 -0.00027 -0.00086 -0.00113 2.58579 R14 2.58507 -0.00002 0.00042 0.00146 0.00188 2.58696 R15 2.02299 0.00046 -0.00011 0.00061 0.00050 2.02350 R16 2.64489 0.00005 0.00017 -0.00051 -0.00034 2.64455 R17 2.26902 0.00030 0.00044 0.00024 0.00068 2.26970 R18 2.53926 -0.00014 0.00034 0.00008 0.00042 2.53968 R19 1.88259 -0.00080 -0.00015 -0.00102 -0.00118 1.88141 R20 2.64537 0.00094 0.00027 0.00245 0.00272 2.64809 R21 2.57686 -0.00127 0.00025 -0.00078 -0.00053 2.57632 R22 2.60717 0.00064 0.00015 0.00054 0.00069 2.60786 R23 2.63070 0.00143 0.00002 0.00290 0.00292 2.63362 R24 2.61363 -0.00016 -0.00013 0.00030 0.00016 2.61380 R25 2.60828 -0.00031 -0.00009 -0.00055 -0.00065 2.60764 R26 2.02870 -0.00012 -0.00003 -0.00027 -0.00030 2.02839 R27 2.61587 0.00028 0.00047 -0.00017 0.00031 2.61618 R28 2.56218 0.00031 0.00076 -0.00320 -0.00245 2.55973 R29 2.62566 -0.00012 -0.00012 0.00059 0.00047 2.62613 R30 2.03071 -0.00012 0.00003 -0.00024 -0.00020 2.03051 R31 2.02727 0.00015 -0.00030 0.00006 -0.00024 2.02703 R32 2.66651 0.00264 -0.00121 -0.00269 -0.00390 2.66260 R33 2.88570 -0.00139 0.00057 0.00154 0.00211 2.88781 R34 2.04523 0.00083 -0.00025 0.00047 0.00022 2.04545 R35 2.04508 -0.00287 0.00003 -0.00220 -0.00216 2.04292 R36 2.73077 0.00085 -0.00045 0.00415 0.00369 2.73447 R37 2.03895 0.00021 0.00007 -0.00006 0.00001 2.03895 R38 2.04752 0.00009 0.00010 0.00014 0.00024 2.04776 R39 1.88244 0.00020 -0.00015 0.00062 0.00047 1.88292 R40 2.59084 0.00234 -0.00063 0.00574 0.00512 2.59596 R41 2.38671 0.00199 -0.00051 0.00176 0.00126 2.38797 R42 2.62495 -0.00128 0.00119 -0.00149 -0.00030 2.62465 R43 1.89314 0.00018 -0.00006 0.00025 0.00019 1.89333 R44 1.88696 -0.00040 0.00032 -0.00038 -0.00006 1.88690 R45 1.88419 -0.00029 0.00028 -0.00016 0.00011 1.88431 A1 1.88317 -0.00017 0.00108 -0.00178 -0.00071 1.88247 A2 1.95828 -0.00059 -0.00136 -0.00230 -0.00367 1.95462 A3 1.92091 0.00040 -0.00006 0.00161 0.00155 1.92246 A4 1.91801 0.00022 0.00047 0.00025 0.00071 1.91872 A5 1.94365 0.00020 -0.00065 0.00158 0.00093 1.94457 A6 1.84067 -0.00006 0.00046 0.00075 0.00121 1.84188 A7 1.90846 0.00034 0.00117 0.00201 0.00318 1.91164 A8 1.91855 0.00013 -0.00141 0.00014 -0.00127 1.91727 A9 1.94026 -0.00061 0.00027 -0.00224 -0.00198 1.93828 A10 1.90260 -0.00009 0.00017 0.00044 0.00062 1.90322 A11 1.88691 0.00028 -0.00005 0.00205 0.00200 1.88891 A12 1.90644 -0.00004 -0.00012 -0.00233 -0.00246 1.90398 A13 1.91125 0.00003 -0.00063 0.00023 -0.00040 1.91086 A14 2.10777 0.00017 -0.00032 0.00060 0.00027 2.10805 A15 2.03444 -0.00002 0.00023 -0.00037 -0.00014 2.03430 A16 2.12136 -0.00005 -0.00007 0.00105 0.00098 2.12235 A17 2.12732 0.00007 -0.00013 -0.00070 -0.00085 2.12648 A18 2.10639 -0.00007 -0.00024 -0.00014 -0.00038 2.10601 A19 2.13405 0.00028 0.00011 0.00119 0.00130 2.13535 A20 2.04274 -0.00021 0.00012 -0.00106 -0.00094 2.04179 A21 2.08679 -0.00267 0.00043 -0.00582 -0.00544 2.08135 A22 2.07748 0.00230 -0.00012 0.00466 0.00447 2.08195 A23 2.11873 0.00036 -0.00023 0.00079 0.00051 2.11924 A24 2.04889 -0.00048 0.00039 -0.00118 -0.00079 2.04810 A25 2.14735 -0.00056 0.00051 -0.00041 0.00010 2.14745 A26 2.08694 0.00104 -0.00090 0.00159 0.00069 2.08762 A27 2.14950 0.00004 0.00023 0.00013 0.00035 2.14984 A28 2.09548 0.00007 -0.00081 0.00022 -0.00059 2.09489 A29 2.03820 -0.00011 0.00060 -0.00034 0.00025 2.03845 A30 2.06633 -0.00010 -0.00136 -0.00114 -0.00250 2.06383 A31 2.11723 0.00012 0.00002 0.00064 0.00065 2.11788 A32 2.08478 0.00001 0.00107 0.00113 0.00219 2.08697 A33 2.06648 0.00024 0.00036 0.00079 0.00113 2.06761 A34 2.08983 -0.00073 -0.00059 -0.00177 -0.00236 2.08747 A35 2.10209 0.00104 0.00046 0.00261 0.00306 2.10516 A36 2.09126 -0.00032 0.00013 -0.00084 -0.00070 2.09056 A37 2.10594 0.00044 0.00044 0.00036 0.00079 2.10673 A38 2.06725 -0.00069 -0.00072 -0.00130 -0.00202 2.06523 A39 2.10977 0.00025 0.00031 0.00096 0.00127 2.11104 A40 2.07301 0.00003 -0.00022 -0.00078 -0.00100 2.07200 A41 2.08018 -0.00004 0.00012 -0.00022 -0.00010 2.08007 A42 2.13000 0.00001 0.00010 0.00101 0.00111 2.13110 A43 2.09484 -0.00053 -0.00066 -0.00030 -0.00098 2.09386 A44 1.98431 0.00273 -0.00010 0.00436 0.00423 1.98854 A45 2.20403 -0.00220 0.00080 -0.00405 -0.00328 2.20076 A46 2.11951 0.00016 -0.00007 0.00105 0.00098 2.12049 A47 2.08533 0.00012 -0.00003 0.00123 0.00120 2.08654 A48 2.07834 -0.00028 0.00010 -0.00229 -0.00219 2.07615 A49 2.07796 0.00040 0.00052 -0.00008 0.00044 2.07840 A50 2.11561 -0.00036 0.00054 0.00012 0.00065 2.11625 A51 2.08961 -0.00004 -0.00105 -0.00005 -0.00112 2.08849 A52 2.07765 0.00991 0.00209 0.01701 0.01910 2.09674 A53 1.93227 -0.00163 0.00153 0.00670 0.00822 1.94049 A54 1.83663 0.00102 -0.00064 -0.00718 -0.00781 1.82882 A55 1.92641 0.00218 -0.00008 0.00619 0.00610 1.93251 A56 1.91532 0.00106 -0.00136 0.00118 -0.00017 1.91514 A57 1.95733 -0.00225 0.00064 -0.00592 -0.00531 1.95202 A58 1.89157 -0.00012 -0.00022 -0.00119 -0.00141 1.89016 A59 1.97542 -0.00057 -0.00035 0.00234 0.00199 1.97741 A60 1.93379 -0.00095 0.00078 -0.00145 -0.00069 1.93310 A61 1.89653 0.00085 -0.00024 -0.00002 -0.00027 1.89626 A62 1.88696 0.00070 0.00027 0.00433 0.00460 1.89156 A63 1.88971 -0.00008 -0.00039 -0.00534 -0.00573 1.88397 A64 1.87862 0.00009 -0.00007 -0.00007 -0.00014 1.87848 A65 2.02796 0.00065 0.00186 -0.00125 0.00056 2.02852 A66 2.11135 -0.00144 0.00082 0.00104 0.00182 2.11316 A67 2.00596 0.00056 0.00071 -0.00219 -0.00153 2.00443 A68 2.11522 0.00059 0.00041 0.00399 0.00438 2.11961 A69 1.95526 0.00019 -0.00040 -0.00093 -0.00134 1.95392 A70 2.21261 -0.00078 0.00001 -0.00317 -0.00317 2.20944 A71 1.95687 0.00013 0.00054 -0.00004 0.00050 1.95737 A72 2.00321 -0.00012 -0.00042 -0.00197 -0.00240 2.00081 A73 2.00085 0.00007 -0.00075 0.00057 -0.00019 2.00066 A74 1.95484 -0.00003 -0.00055 0.00050 -0.00006 1.95478 D1 1.06477 0.00015 -0.00071 -0.00556 -0.00627 1.05850 D2 -3.13036 0.00033 -0.00064 -0.00369 -0.00433 -3.13469 D3 -1.01731 -0.00003 -0.00156 -0.00800 -0.00956 -1.02686 D4 -3.10309 -0.00005 -0.00025 -0.00788 -0.00813 -3.11122 D5 -1.01503 0.00013 -0.00018 -0.00602 -0.00620 -1.02123 D6 1.09802 -0.00024 -0.00110 -0.01032 -0.01142 1.08660 D7 -1.05926 -0.00023 -0.00056 -0.00734 -0.00790 -1.06716 D8 1.02879 -0.00005 -0.00049 -0.00547 -0.00596 1.02283 D9 -3.14134 -0.00041 -0.00141 -0.00978 -0.01119 3.13066 D10 -2.90867 -0.00039 0.01240 -0.02528 -0.01287 -2.92155 D11 1.23430 0.00031 0.01311 -0.02147 -0.00836 1.22594 D12 -0.79878 0.00012 0.01264 -0.02348 -0.01085 -0.80963 D13 -1.31308 0.00016 -0.00817 0.00778 -0.00040 -1.31348 D14 1.80860 -0.00021 -0.00524 -0.01301 -0.01825 1.79035 D15 0.78210 -0.00029 -0.00738 0.00419 -0.00319 0.77890 D16 -2.37941 -0.00066 -0.00445 -0.01660 -0.02104 -2.40045 D17 2.87885 0.00004 -0.00763 0.00663 -0.00101 2.87784 D18 -0.28266 -0.00034 -0.00471 -0.01416 -0.01886 -0.30152 D19 0.02725 0.00006 -0.00001 0.00687 0.00686 0.03411 D20 -3.11865 0.00030 -0.00042 0.00568 0.00528 -3.11337 D21 -0.00145 -0.00007 -0.00199 -0.00032 -0.00231 -0.00375 D22 3.13667 0.00035 -0.00062 0.00257 0.00194 3.13862 D23 0.02739 -0.00035 0.00069 -0.00515 -0.00445 0.02294 D24 -3.11024 -0.00008 0.00061 -0.00049 0.00015 -3.11010 D25 -3.10308 -0.00036 -0.00137 -0.00256 -0.00394 -3.10702 D26 0.04247 -0.00009 -0.00145 0.00210 0.00066 0.04313 D27 -0.02678 0.00021 0.00167 -0.00075 0.00092 -0.02587 D28 3.11818 -0.00020 0.00035 -0.00355 -0.00321 3.11497 D29 3.10365 0.00022 0.00374 -0.00334 0.00041 3.10406 D30 -0.03458 -0.00019 0.00242 -0.00613 -0.00371 -0.03829 D31 -2.96968 0.00004 -0.00189 0.00477 0.00289 -2.96680 D32 0.18363 0.00003 -0.00407 0.00750 0.00343 0.18705 D33 3.11901 0.00001 0.00033 -0.00908 -0.00871 3.11030 D34 -0.00219 0.00037 -0.00267 0.01216 0.00949 0.00730 D35 -0.02634 -0.00025 0.00040 -0.01351 -0.01306 -0.03941 D36 3.13565 0.00012 -0.00260 0.00774 0.00514 3.14078 D37 3.13577 0.00021 -0.00065 0.00844 0.00784 -3.13958 D38 -0.00167 -0.00001 -0.00026 0.00959 0.00937 0.00769 D39 -0.02612 -0.00021 0.00234 -0.01282 -0.01048 -0.03660 D40 3.11963 -0.00043 0.00273 -0.01166 -0.00895 3.11067 D41 0.06307 -0.00031 0.00064 -0.00617 -0.00553 0.05754 D42 3.01927 -0.00015 -0.00096 -0.00221 -0.00317 3.01610 D43 -3.08178 0.00009 0.00193 -0.00346 -0.00154 -3.08332 D44 -0.12558 0.00025 0.00033 0.00049 0.00082 -0.12476 D45 0.13685 -0.00012 -0.00143 0.00361 0.00219 0.13904 D46 -3.00350 -0.00018 -0.00111 0.00142 0.00032 -3.00319 D47 3.09113 0.00003 -0.00328 0.00737 0.00408 3.09522 D48 -0.04922 -0.00004 -0.00297 0.00518 0.00221 -0.04701 D49 -0.17350 0.00012 0.00292 -0.00315 -0.00023 -0.17373 D50 2.99041 0.00003 0.00187 -0.00403 -0.00215 2.98826 D51 0.01911 -0.00009 -0.00030 -0.00236 -0.00267 0.01644 D52 3.13784 -0.00000 0.00075 -0.00149 -0.00074 3.13710 D53 -3.12371 -0.00002 -0.00062 -0.00018 -0.00081 -3.12452 D54 -0.00498 0.00006 0.00044 0.00068 0.00112 -0.00386 D55 -3.13618 -0.00021 -0.00028 0.00087 0.00059 -3.13560 D56 0.00643 0.00026 -0.00350 -0.00495 -0.00845 -0.00202 D57 0.00665 -0.00028 0.00004 -0.00132 -0.00128 0.00536 D58 -3.13392 0.00019 -0.00318 -0.00714 -0.01033 3.13894 D59 3.11874 0.00021 0.00073 0.00103 0.00175 3.12050 D60 -0.01877 0.00002 0.00084 -0.00071 0.00013 -0.01864 D61 -0.00048 0.00012 -0.00032 0.00016 -0.00017 -0.00065 D62 -3.13799 -0.00008 -0.00021 -0.00158 -0.00179 -3.13978 D63 0.00437 -0.00008 -0.00027 -0.00037 -0.00063 0.00374 D64 -3.14013 -0.00027 0.00003 -0.00216 -0.00213 3.14092 D65 -3.14143 0.00011 -0.00038 0.00142 0.00104 -3.14039 D66 -0.00274 -0.00008 -0.00008 -0.00038 -0.00046 -0.00321 D67 -0.00284 0.00031 -0.00061 0.00110 0.00049 -0.00235 D68 -3.13921 0.00064 0.00050 0.00459 0.00510 -3.13410 D69 3.13758 -0.00023 0.00303 0.00771 0.01073 -3.13488 D70 0.00122 0.00010 0.00414 0.01120 0.01534 0.01656 D71 -2.91421 0.00089 -0.02465 -0.08055 -0.10519 -3.01940 D72 0.22848 0.00139 -0.02808 -0.08680 -0.11489 0.11360 D73 -0.00270 -0.00012 0.00073 -0.00026 0.00047 -0.00224 D74 3.13374 -0.00045 -0.00037 -0.00369 -0.00406 3.12968 D75 -3.14140 0.00006 0.00043 0.00152 0.00195 -3.13945 D76 -0.00496 -0.00026 -0.00067 -0.00191 -0.00258 -0.00754 D77 -1.65153 0.00272 0.01472 0.14740 0.16208 -1.48945 D78 2.56343 0.00172 0.01591 0.14669 0.16261 2.72604 D79 0.52620 0.00022 0.01656 0.14902 0.16561 0.69180 D80 -3.09416 -0.00054 0.00077 0.00801 0.00878 -3.08538 D81 1.06614 -0.00035 0.00009 0.00180 0.00189 1.06803 D82 -0.99438 -0.00042 -0.00012 0.00275 0.00263 -0.99176 D83 -1.07437 0.00038 0.00008 0.00386 0.00394 -1.07042 D84 3.08593 0.00057 -0.00059 -0.00235 -0.00295 3.08298 D85 1.02541 0.00050 -0.00081 -0.00139 -0.00221 1.02320 D86 1.02897 -0.00054 -0.00070 -0.00071 -0.00141 1.02755 D87 -1.09392 -0.00034 -0.00138 -0.00693 -0.00831 -1.10223 D88 3.12874 -0.00041 -0.00160 -0.00597 -0.00756 3.12117 D89 1.23942 0.00071 0.00895 -0.00645 0.00251 1.24193 D90 -1.33451 0.00093 0.00265 -0.00121 0.00142 -1.33309 D91 -2.89479 -0.00038 0.00990 -0.00360 0.00632 -2.88846 D92 0.81447 -0.00016 0.00360 0.00164 0.00524 0.81971 D93 -0.86424 0.00005 0.00975 -0.00421 0.00555 -0.85869 D94 2.84502 0.00027 0.00345 0.00102 0.00446 2.84948 D95 -0.05078 0.00008 0.00260 -0.00053 0.00207 -0.04871 D96 3.07756 -0.00007 0.00411 -0.00940 -0.00530 3.07226 D97 -2.63137 0.00026 -0.00400 0.00437 0.00038 -2.63099 D98 0.49697 0.00010 -0.00249 -0.00450 -0.00699 0.48998 D99 -3.04193 0.00012 0.00144 -0.00106 0.00038 -3.04156 D100 0.11500 0.00028 -0.00031 0.00917 0.00887 0.12386 D101 0.67700 0.00008 0.00862 0.00563 0.01423 0.69123 D102 2.97622 -0.00000 0.00656 0.00494 0.01149 2.98771 D103 -2.47875 -0.00006 0.01024 -0.00377 0.00647 -2.47228 D104 -0.17953 -0.00015 0.00818 -0.00446 0.00373 -0.17580 Item Value Threshold Converged? Maximum Force 0.009911 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.285400 0.001800 NO RMS Displacement 0.077135 0.001200 NO Predicted change in Energy=-4.638177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.395195 -6.810279 1.885491 2 6 0 6.764257 -7.099343 3.327478 3 8 0 5.467007 -7.767583 1.481938 4 7 0 6.064679 -3.207158 1.059017 5 6 0 4.018844 -4.007473 2.028943 6 6 0 4.546189 -5.223155 2.131333 7 7 0 5.829944 -5.464127 1.721509 8 6 0 6.630214 -4.445418 1.192154 9 1 0 7.275160 -6.830689 1.266404 10 1 0 7.204028 -8.087090 3.397774 11 1 0 7.481644 -6.367381 3.677302 12 1 0 5.888546 -7.071561 3.966956 13 1 0 5.365721 -7.732489 0.539595 14 6 0 4.854820 -2.989865 1.445044 15 8 0 7.762670 -4.685944 0.872349 16 7 0 4.315323 -1.766370 1.310193 17 8 0 2.752015 -3.736020 2.469187 18 1 0 4.855787 -1.059706 0.863262 19 6 0 2.960245 -1.533361 1.580630 20 6 0 2.197103 -2.532357 2.149906 21 6 0 0.858408 -2.330865 2.433513 22 6 0 2.377942 -0.303208 1.280775 23 6 0 0.294765 -1.106754 2.136879 24 6 0 1.039665 -0.085100 1.560177 25 8 0 3.233960 0.590202 0.729537 26 1 0 0.568897 0.851280 1.331786 27 6 0 2.824137 1.920417 0.510860 28 6 0 2.096558 2.061429 -0.825561 29 1 0 3.742813 2.492388 0.488890 30 1 0 2.222620 2.275923 1.335780 31 7 0 1.719949 3.424766 -1.131079 32 1 0 1.207207 1.450757 -0.843097 33 1 0 2.750934 1.710945 -1.614996 34 1 0 2.463579 4.044785 -1.366450 35 1 0 3.997535 -6.054396 2.524533 36 1 0 0.292016 -3.127018 2.877906 37 1 0 -0.744226 -0.935905 2.351020 38 6 0 0.646402 4.019171 -0.513593 39 7 0 -0.080246 3.383401 0.301642 40 7 0 0.509029 5.351770 -0.880146 41 1 0 -0.873469 3.919019 0.597833 42 1 0 0.688903 5.538947 -1.844318 43 1 0 -0.332769 5.784416 -0.566355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516276 0.000000 3 O 1.393133 2.352748 0.000000 4 N 3.711439 4.558995 4.618826 0.000000 5 C 3.677410 4.333953 4.066303 2.401395 0.000000 6 C 2.449127 3.141762 2.782756 2.742247 1.329082 7 N 1.469191 2.475077 2.344147 2.363876 2.344449 8 C 2.475584 3.408944 3.531828 1.367788 2.776917 9 H 1.076115 2.140379 2.047839 3.825997 4.376712 10 H 2.138097 1.083506 2.605716 5.530067 5.353725 11 H 2.141756 1.082954 3.292257 4.341683 4.503025 12 H 2.158115 1.084700 2.614854 4.839499 4.079255 13 H 1.929177 3.182620 0.948420 4.608358 4.231783 14 C 4.142742 4.906864 4.816921 1.288407 1.440596 15 O 2.721993 3.584548 3.890780 2.259386 3.976715 16 N 5.486151 6.205427 6.113136 2.280177 2.372139 17 O 4.802554 5.305345 4.959772 3.638958 1.368341 18 H 6.040183 6.796457 6.764020 2.472102 3.278508 19 C 6.303784 6.964348 6.720054 3.565275 2.728158 20 C 5.999542 6.565282 6.208546 4.074744 2.347198 21 C 7.142933 7.643076 7.190451 5.455491 3.600423 22 C 7.671113 8.343633 8.080822 4.698311 4.119939 23 C 8.355156 8.898481 8.458586 6.234211 4.721714 24 C 8.603230 9.224636 8.867245 5.937101 4.947753 25 O 8.129991 8.851068 8.683616 4.747786 4.841809 26 H 9.641152 10.275099 9.914576 6.837319 5.999636 27 C 9.532424 10.237869 10.088860 6.090452 6.234723 28 C 10.224250 11.088503 10.643963 6.859710 6.976743 29 H 9.773702 10.449307 10.451125 6.180690 6.685518 30 H 10.013572 10.606080 10.555540 6.700909 6.571754 31 N 11.649625 12.493224 12.088713 8.225303 8.396954 32 H 10.129418 11.017200 10.417748 6.993514 6.778362 33 H 9.906832 10.869959 10.334920 6.505305 6.898275 34 H 11.994380 12.834344 12.516627 8.452307 8.876171 35 H 2.593937 3.064537 2.486235 3.811507 2.106172 36 H 7.197228 7.607324 7.089718 6.052968 3.922396 37 H 9.257230 9.763132 9.273971 7.293082 5.676715 38 C 12.493247 13.259085 12.889839 9.167915 9.069998 39 N 12.179943 12.879861 12.510378 9.042631 8.626188 40 N 13.791705 14.555487 14.222462 10.386570 10.410429 41 H 13.023416 13.681744 13.325162 9.956554 9.424016 42 H 14.105907 14.946029 14.524394 10.668771 10.827040 43 H 14.488043 15.215813 14.882526 11.154262 11.025116 6 7 8 9 10 6 C 0.000000 7 N 1.368959 0.000000 8 C 2.414559 1.399435 0.000000 9 H 3.283222 2.040407 2.472040 0.000000 10 H 4.107324 3.402632 4.296021 2.475145 0.000000 11 H 3.509440 2.714609 3.254970 2.463680 1.764258 12 H 2.930536 2.762121 3.891816 3.045275 1.756633 13 H 3.082534 2.599594 3.581845 2.233260 3.416768 14 C 2.356656 2.673813 2.309678 4.543334 5.942528 15 O 3.495624 2.249905 1.201076 2.234475 4.272897 16 N 3.560469 4.017047 3.542592 5.865994 7.256316 17 O 2.354735 3.608188 4.144211 5.610927 6.294005 18 H 4.363274 4.591786 3.836640 6.270576 7.830844 19 C 4.053773 4.868875 4.701028 6.839511 8.016426 20 C 3.571966 4.687892 4.922354 6.711400 7.581657 21 C 4.696423 5.919498 6.271049 7.923715 8.621533 22 C 5.443402 6.224601 5.936967 8.160328 9.400086 23 C 5.917719 7.056730 7.223372 9.069017 9.902165 24 C 6.246722 7.204633 7.099440 9.190792 10.266839 25 O 6.122263 6.661685 6.091472 8.466944 9.908397 26 H 7.304580 8.228904 8.050718 10.197591 11.322002 27 C 7.524760 8.064245 7.448103 9.847045 11.299023 28 C 8.234627 8.778367 8.183170 10.500666 12.120860 29 H 7.929227 8.317548 7.547505 10.000089 11.505085 30 H 7.891010 8.548096 8.038901 10.414574 11.681536 31 N 9.665273 10.200086 9.562840 11.907252 13.531758 32 H 8.033501 8.704167 8.265357 10.481049 12.038163 33 H 8.083296 8.490833 7.799341 10.086159 11.872633 34 H 10.122572 10.549281 9.797493 12.180278 13.869106 35 H 1.070789 2.085902 3.360810 3.595601 3.895638 36 H 4.800953 6.121109 6.689746 8.067119 8.523408 37 H 6.813022 8.007546 8.248759 10.011764 10.742899 38 C 10.374226 11.036201 10.505468 12.838547 14.313030 39 N 9.941050 10.734296 10.349574 12.623802 13.936242 40 N 11.713100 12.331439 11.736619 14.099663 15.611745 41 H 10.737954 11.586277 11.252657 13.505678 14.738802 42 H 12.104020 12.657530 12.008617 14.354904 15.987348 43 H 12.338897 13.028548 12.499000 14.845216 16.276864 11 12 13 14 15 11 H 0.000000 12 H 1.765710 0.000000 13 H 4.023165 3.529445 0.000000 14 C 4.826053 4.908042 4.855239 0.000000 15 O 3.282372 4.333602 3.890698 3.414712 0.000000 16 N 6.066144 6.138280 6.106696 1.343943 4.538702 17 O 5.545538 4.817361 5.150393 2.455077 5.344053 18 H 6.556321 6.844115 6.700062 2.015933 4.647542 19 C 6.943114 6.703817 6.730473 2.393575 5.788240 20 C 6.705722 6.126401 6.298779 2.787400 6.102919 21 C 7.855426 7.080109 7.285626 4.169251 7.460058 22 C 8.280417 8.083967 8.041791 3.657873 6.954889 23 C 9.038712 8.379647 8.495074 4.981851 8.377305 24 C 9.243828 8.838262 8.845276 4.796490 8.175553 25 O 8.668339 8.730998 8.593467 3.994499 6.954662 26 H 10.266283 9.900212 9.864997 5.756418 9.089680 27 C 10.020295 10.108950 9.981937 5.395113 8.256136 28 C 10.969036 10.989036 10.414985 6.187021 8.973002 29 H 10.131157 10.400493 10.352996 5.675024 8.236185 30 H 10.384929 10.379670 10.520518 5.888033 8.909237 31 N 12.337090 12.391128 11.856102 7.590212 10.310762 32 H 10.996628 10.848108 10.175317 6.185450 9.141988 33 H 10.753948 10.869003 10.032838 5.990643 8.498505 34 H 12.610853 12.796436 12.278422 7.944107 10.455535 35 H 3.683185 2.586723 2.937331 3.360295 4.333430 36 H 7.926521 6.933008 7.240204 4.784462 7.890702 37 H 9.946099 9.178844 9.316988 6.032317 9.413635 38 C 13.121150 13.059852 12.707584 8.406761 11.328774 39 N 12.792771 12.584404 12.380557 8.141299 11.267269 40 N 14.377976 14.379595 14.028577 9.688926 12.507687 41 H 13.605185 13.336742 13.216979 9.014640 12.194410 42 H 14.778033 14.826737 14.271885 10.045666 12.726620 43 H 15.057883 14.984386 14.710630 10.389649 13.312942 16 17 18 19 20 16 N 0.000000 17 O 2.768885 0.000000 18 H 0.995601 3.763975 0.000000 19 C 1.401309 2.384241 2.081357 0.000000 20 C 2.403895 1.363331 3.300417 1.380020 0.000000 21 C 3.678419 2.358280 4.478903 2.404400 1.383162 22 C 2.427994 3.651911 2.624181 1.393652 2.399416 23 C 4.157329 3.614076 4.735740 2.756118 2.377268 24 C 3.690406 4.133722 3.999792 2.405515 2.770652 25 O 2.657054 4.687734 2.317413 2.304083 3.583699 26 H 4.570367 5.206055 4.716864 3.386292 3.843094 27 C 4.056472 5.986278 3.623938 3.618220 4.786109 28 C 4.912881 6.700404 4.495215 4.411147 5.474156 29 H 4.374852 6.610320 3.741155 4.243933 5.513280 30 H 4.551943 6.140711 4.275893 3.887760 4.876782 31 N 6.296321 8.081085 5.824206 5.785734 6.817614 32 H 4.964568 6.345101 4.746180 4.225227 5.079681 33 H 4.805805 6.808083 4.271848 4.558658 5.699722 34 H 6.660548 8.679645 6.062187 6.328323 7.462880 35 H 4.467973 2.632346 5.333230 4.733570 3.973242 36 H 4.527261 2.567008 5.400053 3.367806 2.124374 37 H 5.231828 4.480883 5.795593 3.830608 3.352689 38 C 7.089405 8.571673 6.738668 6.369478 7.240264 39 N 6.845315 7.962795 6.664911 5.920721 6.602923 40 N 8.363813 9.941678 7.939824 7.711608 8.613378 41 H 7.730114 8.674429 7.594902 6.737336 7.311470 42 H 8.744685 10.434931 8.260517 8.179658 9.130961 43 H 9.063142 10.457969 8.706717 8.306825 9.107527 21 22 23 24 25 21 C 0.000000 22 C 2.783735 0.000000 23 C 1.379903 2.391282 0.000000 24 C 2.416408 1.384421 1.389690 0.000000 25 O 4.132724 1.354552 3.674117 2.441500 0.000000 26 H 3.379891 2.146645 2.134765 1.072656 2.744708 27 C 5.063011 2.395071 4.266782 2.882274 1.408988 28 C 5.607747 3.179204 4.696796 3.378810 2.424154 29 H 5.946858 3.210189 5.249641 3.885628 1.983723 30 H 4.928345 2.584389 3.975033 2.650314 2.057181 31 N 6.824650 4.488628 5.765880 4.474908 3.713337 32 H 5.015824 2.992965 4.031584 2.857035 2.705819 33 H 6.025638 3.547031 5.296108 4.029385 2.643145 34 H 7.593761 5.091186 6.596622 5.258196 4.113489 35 H 4.871045 6.102965 6.191925 6.731379 6.925008 36 H 1.073380 3.856918 2.151881 3.398331 5.204637 37 H 2.126300 3.360604 1.074499 2.128748 4.558966 38 C 7.003809 4.990085 5.781329 4.615216 4.471986 39 N 6.170800 4.537893 4.865205 3.855983 4.355343 40 N 8.374084 6.335708 7.131682 5.983002 5.717417 41 H 6.740190 5.372642 5.384406 4.540832 5.288604 42 H 8.958934 6.837385 7.756972 6.583580 6.131241 43 H 8.733607 6.915129 7.428963 6.391942 6.432787 26 27 28 29 30 26 H 0.000000 27 C 2.627371 0.000000 28 C 2.907293 1.528162 0.000000 29 H 3.671165 1.082404 2.150270 0.000000 30 H 2.182756 1.081065 2.175614 1.753587 0.000000 31 N 3.743455 2.485611 1.447019 2.754198 2.767294 32 H 2.344552 2.160612 1.078968 3.047701 2.541548 33 H 3.766143 2.137406 1.083630 2.453735 3.050475 34 H 4.590073 2.857838 2.088293 2.736542 3.238670 35 H 7.801702 8.308392 8.983510 8.789553 8.599864 36 H 4.277149 6.123001 6.625105 7.013781 5.941140 37 H 2.440729 4.927269 5.210060 5.945943 4.488733 38 C 3.667011 3.193244 2.456223 3.594968 2.990579 39 N 2.809665 3.258763 2.785080 3.929980 2.756654 40 N 5.015042 4.366785 3.653707 4.528541 4.160236 41 H 3.468448 4.204077 3.781237 4.832928 3.581913 42 H 5.663591 4.816622 3.887479 4.904258 4.807561 43 H 5.362068 5.104599 4.453027 5.344282 4.738951 31 32 33 34 35 31 N 0.000000 32 H 2.059745 0.000000 33 H 2.057738 1.745457 0.000000 34 H 0.996398 2.929394 2.364563 0.000000 35 H 10.411792 8.686436 8.887646 10.930976 0.000000 36 H 7.812607 5.969879 7.045448 8.611911 4.735534 37 H 6.100214 4.439214 5.911957 6.994059 6.979495 38 C 1.373721 2.649496 3.312107 2.007524 11.042511 39 N 2.301109 2.589029 3.806072 3.113038 10.518628 40 N 2.289681 3.963172 4.338403 2.401034 12.404118 41 H 3.155826 3.535224 4.786282 3.874288 11.265339 42 H 2.457952 4.240800 4.354097 2.368618 12.823397 43 H 3.178130 4.607462 5.215557 3.389104 12.979314 36 37 38 39 40 36 H 0.000000 37 H 2.480400 0.000000 38 C 7.918073 5.890045 0.000000 39 N 7.011510 4.826719 1.263657 0.000000 40 N 9.276847 7.179550 1.388903 2.370305 0.000000 41 H 7.496914 5.163396 1.885551 1.001907 2.479617 42 H 9.877037 7.847192 2.020484 3.137374 0.998507 43 H 9.574285 7.337785 2.019319 2.565553 0.997132 41 42 43 41 H 0.000000 42 H 3.321035 0.000000 43 H 2.264375 1.654466 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.895897 -0.367856 -0.340329 2 6 0 -6.605072 0.106947 0.912957 3 8 0 -6.204249 0.520512 -1.368211 4 7 0 -2.475485 -1.695594 0.218846 5 6 0 -2.398678 0.698856 0.053283 6 6 0 -3.712439 0.724431 -0.146314 7 7 0 -4.439814 -0.435254 -0.156474 8 6 0 -3.832704 -1.679131 0.049941 9 1 0 -6.202493 -1.370561 -0.582410 10 1 0 -7.675235 0.112433 0.743525 11 1 0 -6.381132 -0.559148 1.736946 12 1 0 -6.298190 1.113311 1.176828 13 1 0 -5.938736 0.147652 -2.198861 14 6 0 -1.798379 -0.599469 0.224484 15 8 0 -4.506725 -2.673122 0.066115 16 7 0 -0.465728 -0.633035 0.395067 17 8 0 -1.659069 1.848834 0.106998 18 1 0 -0.021817 -1.521464 0.464776 19 6 0 0.316007 0.521884 0.258253 20 6 0 -0.299498 1.747652 0.106267 21 6 0 0.444812 2.905973 -0.025768 22 6 0 1.707341 0.443316 0.275103 23 6 0 1.821557 2.815723 -0.002152 24 6 0 2.466591 1.593744 0.145966 25 8 0 2.184854 -0.814336 0.433542 26 1 0 3.538589 1.556331 0.149354 27 6 0 3.565276 -1.028971 0.616880 28 6 0 4.294034 -1.111876 -0.723760 29 1 0 3.631299 -1.980735 1.128139 30 1 0 3.988711 -0.268917 1.258535 31 7 0 5.704704 -1.405612 -0.591115 32 1 0 4.188836 -0.189666 -1.273882 33 1 0 3.843074 -1.900036 -1.315108 34 1 0 5.936657 -2.331143 -0.304063 35 1 0 -4.249009 1.636017 -0.312726 36 1 0 -0.063454 3.844372 -0.140737 37 1 0 2.412872 3.707057 -0.104213 38 6 0 6.596317 -0.438184 -0.195872 39 7 0 6.227263 0.751823 0.015106 40 7 0 7.880571 -0.945564 -0.046508 41 1 0 7.000943 1.358934 0.206558 42 1 0 8.149535 -1.609120 -0.742473 43 1 0 8.584894 -0.255999 0.104157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6533169 0.0795085 0.0726047 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2145.2958424116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.87D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002339 -0.000069 0.000813 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64772707 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0015 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 -0.000030666 -0.000386505 0.000419249 2 6 0.000272146 -0.000364045 -0.000112923 3 8 -0.000297551 0.000329108 0.000400136 4 7 -0.000854102 0.000206409 -0.000087002 5 6 -0.000071711 -0.000369608 -0.000158817 6 6 0.000319692 0.000037057 0.000540624 7 7 -0.000171753 0.000417431 -0.001703427 8 6 0.000335605 -0.000952083 0.000301855 9 1 -0.000396729 0.000420800 -0.000083978 10 1 0.000023867 0.000082436 0.000023455 11 1 0.000081106 0.000071999 0.000147405 12 1 -0.000181256 0.000227743 -0.000121378 13 1 0.000047287 -0.000120157 -0.000166857 14 6 0.001258656 0.000792662 0.000654586 15 8 -0.000320792 0.000488758 0.000384443 16 7 -0.000091687 -0.000604886 -0.000590274 17 8 -0.000656220 0.000705054 -0.000512016 18 1 -0.000179973 0.000113393 0.000195662 19 6 -0.000225742 0.000216148 -0.000201207 20 6 0.000544907 -0.000830049 0.000232773 21 6 0.000050694 0.000187924 -0.000012487 22 6 0.002643765 -0.001482486 0.000786396 23 6 -0.000157589 0.000048900 0.000013773 24 6 -0.000281198 -0.000591562 0.000097968 25 8 -0.003615175 -0.001597810 0.000289874 26 1 0.000227829 0.000372162 0.000019593 27 6 0.001235460 0.002446454 0.000042028 28 6 0.000516856 -0.000257521 -0.000043390 29 1 -0.000216452 0.000888399 -0.000034086 30 1 -0.000236201 0.000144778 -0.001373512 31 7 -0.000680598 -0.000012184 0.000192960 32 1 0.000084964 0.000490930 0.000038186 33 1 -0.000023979 -0.000091783 -0.000108055 34 1 0.000018357 -0.000234602 0.000027798 35 1 0.000053467 -0.000194906 0.000124051 36 1 -0.000007893 0.000037398 -0.000023022 37 1 0.000004169 -0.000006164 -0.000000554 38 6 0.000707609 0.001239445 0.000524606 39 7 0.000281481 -0.001010917 0.000114947 40 7 -0.000150654 -0.000848040 -0.000157798 41 1 -0.000018309 -0.000011599 -0.000073996 42 1 -0.000034358 0.000195267 0.000285462 43 1 0.000192671 -0.000193749 -0.000293051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615175 RMS 0.000656007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003525543 RMS 0.000499432 Search for a local minimum. Step number 37 out of a maximum of 233 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 36 37 DE= -3.90D-04 DEPred=-4.64D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D+00 9.9461D-01 Trust test= 8.42D-01 RLast= 3.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00114 0.00265 0.00303 0.00354 0.00549 Eigenvalues --- 0.00758 0.00916 0.00956 0.01131 0.01238 Eigenvalues --- 0.01321 0.01425 0.01443 0.01613 0.01794 Eigenvalues --- 0.01821 0.01916 0.01951 0.02079 0.02102 Eigenvalues --- 0.02147 0.02298 0.02327 0.02429 0.02531 Eigenvalues --- 0.02680 0.02700 0.02969 0.03116 0.03561 Eigenvalues --- 0.04424 0.04864 0.05128 0.05428 0.05445 Eigenvalues --- 0.05562 0.05701 0.05986 0.06047 0.08381 Eigenvalues --- 0.08636 0.09641 0.11538 0.13322 0.14083 Eigenvalues --- 0.14452 0.14795 0.15213 0.15710 0.15807 Eigenvalues --- 0.15950 0.15998 0.16007 0.16057 0.16083 Eigenvalues --- 0.16179 0.16247 0.16912 0.19134 0.20258 Eigenvalues --- 0.21424 0.22183 0.22233 0.22649 0.23451 Eigenvalues --- 0.23586 0.23735 0.24529 0.24627 0.24875 Eigenvalues --- 0.24960 0.25375 0.25476 0.25772 0.26254 Eigenvalues --- 0.27940 0.28356 0.29236 0.31513 0.31827 Eigenvalues --- 0.33208 0.33544 0.33585 0.33603 0.33777 Eigenvalues --- 0.33908 0.34387 0.34876 0.34977 0.35364 Eigenvalues --- 0.36887 0.37326 0.37398 0.38090 0.38824 Eigenvalues --- 0.38936 0.38946 0.39279 0.39917 0.40404 Eigenvalues --- 0.41029 0.42081 0.42271 0.42698 0.43878 Eigenvalues --- 0.44181 0.45194 0.46934 0.47137 0.48207 Eigenvalues --- 0.48922 0.49295 0.50026 0.52287 0.55673 Eigenvalues --- 0.56667 0.57014 0.57530 0.58559 0.61121 Eigenvalues --- 0.68936 0.76328 0.85737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 RFO step: Lambda=-7.21458886D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33838 0.66162 Iteration 1 RMS(Cart)= 0.12527534 RMS(Int)= 0.00319140 Iteration 2 RMS(Cart)= 0.00904057 RMS(Int)= 0.00007669 Iteration 3 RMS(Cart)= 0.00002984 RMS(Int)= 0.00007589 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86535 -0.00002 -0.00005 -0.00057 -0.00062 2.86473 R2 2.63264 -0.00004 -0.00037 0.00037 -0.00000 2.63264 R3 2.77637 -0.00037 0.00044 -0.00008 0.00036 2.77673 R4 2.03356 -0.00028 0.00010 -0.00077 -0.00067 2.03289 R5 2.04753 -0.00006 0.00002 -0.00010 -0.00008 2.04745 R6 2.04649 0.00015 -0.00063 0.00190 0.00126 2.04775 R7 2.04979 0.00008 -0.00048 0.00185 0.00137 2.05116 R8 1.79225 0.00016 -0.00092 0.00256 0.00165 1.79390 R9 2.58474 0.00020 -0.00014 -0.00016 -0.00031 2.58443 R10 2.43474 -0.00077 -0.00040 0.00060 0.00016 2.43490 R11 2.51160 -0.00035 0.00010 0.00015 0.00027 2.51187 R12 2.72233 0.00033 0.00017 -0.00089 -0.00074 2.72159 R13 2.58579 -0.00004 0.00075 -0.00179 -0.00103 2.58476 R14 2.58696 -0.00052 -0.00125 0.00090 -0.00031 2.58665 R15 2.02350 0.00017 -0.00033 0.00111 0.00077 2.02427 R16 2.64455 -0.00042 0.00022 -0.00239 -0.00214 2.64241 R17 2.26970 -0.00050 -0.00045 0.00141 0.00096 2.27066 R18 2.53968 -0.00043 -0.00028 0.00084 0.00056 2.54025 R19 1.88141 -0.00011 0.00078 -0.00209 -0.00131 1.88011 R20 2.64809 -0.00026 -0.00180 0.00155 -0.00026 2.64783 R21 2.57632 -0.00109 0.00035 -0.00269 -0.00234 2.57399 R22 2.60786 0.00006 -0.00046 0.00465 0.00417 2.61203 R23 2.63362 -0.00052 -0.00193 -0.00157 -0.00351 2.63011 R24 2.61380 0.00007 -0.00011 -0.00212 -0.00224 2.61156 R25 2.60764 -0.00022 0.00043 0.00228 0.00272 2.61035 R26 2.02839 -0.00003 0.00020 -0.00050 -0.00030 2.02810 R27 2.61618 0.00012 -0.00021 0.00081 0.00062 2.61679 R28 2.55973 -0.00024 0.00162 -0.00387 -0.00225 2.55748 R29 2.62613 -0.00024 -0.00031 -0.00349 -0.00378 2.62235 R30 2.03051 -0.00001 0.00013 -0.00040 -0.00027 2.03024 R31 2.02703 0.00022 0.00016 0.00091 0.00107 2.02810 R32 2.66260 0.00224 0.00258 0.00191 0.00449 2.66710 R33 2.88781 -0.00094 -0.00139 -0.00279 -0.00418 2.88362 R34 2.04545 0.00029 -0.00015 0.00337 0.00322 2.04867 R35 2.04292 -0.00087 0.00143 -0.00781 -0.00638 2.03654 R36 2.73447 -0.00104 -0.00244 0.00376 0.00131 2.73578 R37 2.03895 -0.00035 -0.00001 -0.00005 -0.00005 2.03890 R38 2.04776 0.00009 -0.00016 0.00065 0.00049 2.04826 R39 1.88292 -0.00014 -0.00031 0.00040 0.00009 1.88301 R40 2.59596 -0.00086 -0.00339 0.00707 0.00369 2.59964 R41 2.38797 0.00039 -0.00083 0.00142 0.00059 2.38856 R42 2.62465 -0.00077 0.00020 0.00025 0.00045 2.62510 R43 1.89333 -0.00001 -0.00013 0.00028 0.00015 1.89348 R44 1.88690 -0.00025 0.00004 -0.00011 -0.00008 1.88683 R45 1.88431 -0.00034 -0.00008 0.00001 -0.00007 1.88423 A1 1.88247 -0.00007 0.00047 0.00355 0.00400 1.88646 A2 1.95462 0.00011 0.00243 -0.00944 -0.00701 1.94761 A3 1.92246 0.00014 -0.00103 0.00483 0.00379 1.92625 A4 1.91872 -0.00014 -0.00047 -0.00232 -0.00278 1.91594 A5 1.94457 0.00018 -0.00061 0.00317 0.00253 1.94711 A6 1.84188 -0.00022 -0.00080 0.00005 -0.00075 1.84113 A7 1.91164 0.00012 -0.00210 0.00882 0.00673 1.91837 A8 1.91727 0.00018 0.00084 -0.00366 -0.00283 1.91444 A9 1.93828 -0.00041 0.00131 -0.00796 -0.00666 1.93162 A10 1.90322 -0.00008 -0.00041 0.00152 0.00111 1.90433 A11 1.88891 0.00017 -0.00132 0.00564 0.00433 1.89325 A12 1.90398 0.00002 0.00163 -0.00413 -0.00254 1.90144 A13 1.91086 0.00009 0.00026 0.00169 0.00195 1.91281 A14 2.10805 -0.00004 -0.00018 -0.00083 -0.00114 2.10691 A15 2.03430 0.00001 0.00009 -0.00007 0.00002 2.03433 A16 2.12235 -0.00011 -0.00065 -0.00029 -0.00087 2.12148 A17 2.12648 0.00010 0.00056 0.00046 0.00091 2.12738 A18 2.10601 -0.00015 0.00025 -0.00201 -0.00177 2.10423 A19 2.13535 0.00021 -0.00086 0.00471 0.00382 2.13917 A20 2.04179 -0.00007 0.00062 -0.00281 -0.00221 2.03958 A21 2.08135 -0.00090 0.00360 -0.00918 -0.00601 2.07534 A22 2.08195 0.00059 -0.00296 0.00467 0.00127 2.08322 A23 2.11924 0.00030 -0.00034 0.00223 0.00147 2.12072 A24 2.04810 -0.00013 0.00053 -0.00145 -0.00095 2.04715 A25 2.14745 -0.00029 -0.00007 0.00020 0.00014 2.14759 A26 2.08762 0.00042 -0.00045 0.00124 0.00080 2.08842 A27 2.14984 0.00000 -0.00023 0.00103 0.00073 2.15058 A28 2.09489 0.00019 0.00039 -0.00239 -0.00192 2.09297 A29 2.03845 -0.00020 -0.00016 0.00135 0.00108 2.03953 A30 2.06383 0.00024 0.00165 -0.00334 -0.00167 2.06215 A31 2.11788 -0.00004 -0.00043 0.00312 0.00250 2.12038 A32 2.08697 -0.00017 -0.00145 0.00335 0.00193 2.08889 A33 2.06761 -0.00005 -0.00075 0.00368 0.00273 2.07035 A34 2.08747 0.00012 0.00156 -0.00309 -0.00164 2.08583 A35 2.10516 0.00000 -0.00203 0.00654 0.00461 2.10976 A36 2.09056 -0.00013 0.00046 -0.00345 -0.00297 2.08759 A37 2.10673 0.00010 -0.00052 0.00258 0.00195 2.10868 A38 2.06523 -0.00018 0.00134 -0.00414 -0.00271 2.06253 A39 2.11104 0.00008 -0.00084 0.00167 0.00084 2.11188 A40 2.07200 0.00007 0.00066 0.00149 0.00213 2.07413 A41 2.08007 -0.00001 0.00007 -0.00141 -0.00134 2.07874 A42 2.13110 -0.00006 -0.00073 -0.00007 -0.00079 2.13031 A43 2.09386 -0.00004 0.00065 0.00012 0.00073 2.09459 A44 1.98854 0.00105 -0.00280 0.02650 0.02370 2.01224 A45 2.20076 -0.00101 0.00217 -0.02657 -0.02441 2.17635 A46 2.12049 -0.00029 -0.00065 -0.00412 -0.00477 2.11573 A47 2.08654 0.00014 -0.00080 0.00260 0.00180 2.08834 A48 2.07615 0.00015 0.00145 0.00150 0.00295 2.07910 A49 2.07840 0.00031 -0.00029 0.00433 0.00404 2.08244 A50 2.11625 -0.00048 -0.00043 -0.01244 -0.01288 2.10337 A51 2.08849 0.00017 0.00074 0.00802 0.00874 2.09724 A52 2.09674 0.00353 -0.01264 0.03038 0.01775 2.11449 A53 1.94049 -0.00062 -0.00544 -0.00775 -0.01334 1.92715 A54 1.82882 0.00111 0.00517 0.01934 0.02449 1.85331 A55 1.93251 0.00051 -0.00404 0.01126 0.00681 1.93932 A56 1.91514 -0.00024 0.00011 0.00953 0.00971 1.92486 A57 1.95202 -0.00076 0.00351 -0.02849 -0.02507 1.92696 A58 1.89016 0.00014 0.00093 -0.00040 0.00048 1.89064 A59 1.97741 -0.00155 -0.00131 -0.00266 -0.00403 1.97338 A60 1.93310 0.00036 0.00046 -0.01418 -0.01374 1.91936 A61 1.89626 0.00064 0.00018 0.01233 0.01253 1.90879 A62 1.89156 -0.00004 -0.00304 0.00311 -0.00003 1.89153 A63 1.88397 0.00083 0.00379 -0.00184 0.00194 1.88591 A64 1.87848 -0.00017 0.00009 0.00384 0.00398 1.88246 A65 2.02852 0.00091 -0.00037 0.00307 0.00266 2.03118 A66 2.11316 -0.00243 -0.00120 -0.00666 -0.00789 2.10527 A67 2.00443 0.00114 0.00101 -0.00205 -0.00106 2.00337 A68 2.11961 -0.00146 -0.00290 0.00260 -0.00031 2.11930 A69 1.95392 0.00064 0.00089 -0.00121 -0.00033 1.95359 A70 2.20944 0.00083 0.00209 -0.00130 0.00079 2.21023 A71 1.95737 -0.00005 -0.00033 -0.00029 -0.00062 1.95675 A72 2.00081 0.00033 0.00159 -0.00128 0.00031 2.00112 A73 2.00066 -0.00009 0.00013 0.00030 0.00043 2.00109 A74 1.95478 -0.00018 0.00004 0.00062 0.00066 1.95544 D1 1.05850 0.00010 0.00415 -0.00894 -0.00479 1.05372 D2 -3.13469 0.00019 0.00287 -0.00386 -0.00100 -3.13569 D3 -1.02686 0.00007 0.00632 -0.01664 -0.01029 -1.03716 D4 -3.11122 -0.00005 0.00538 -0.01531 -0.00993 -3.12115 D5 -1.02123 0.00003 0.00410 -0.01023 -0.00614 -1.02737 D6 1.08660 -0.00009 0.00756 -0.02301 -0.01544 1.07116 D7 -1.06716 -0.00016 0.00523 -0.01799 -0.01278 -1.07994 D8 1.02283 -0.00008 0.00395 -0.01292 -0.00899 1.01384 D9 3.13066 -0.00020 0.00740 -0.02569 -0.01829 3.11237 D10 -2.92155 -0.00000 0.00852 0.01539 0.02390 -2.89764 D11 1.22594 -0.00001 0.00553 0.02614 0.03167 1.25761 D12 -0.80963 0.00024 0.00718 0.02561 0.03280 -0.77683 D13 -1.31348 0.00002 0.00026 -0.05208 -0.05186 -1.36533 D14 1.79035 -0.00024 0.01207 -0.11966 -0.10755 1.68280 D15 0.77890 -0.00009 0.00211 -0.05531 -0.05322 0.72568 D16 -2.40045 -0.00035 0.01392 -0.12289 -0.10892 -2.50937 D17 2.87784 -0.00008 0.00067 -0.05275 -0.05212 2.82571 D18 -0.30152 -0.00034 0.01248 -0.12033 -0.10782 -0.40934 D19 0.03411 0.00003 -0.00454 0.03511 0.03056 0.06467 D20 -3.11337 0.00028 -0.00350 0.03317 0.02969 -3.08368 D21 -0.00375 -0.00004 0.00153 -0.01443 -0.01291 -0.01667 D22 3.13862 0.00023 -0.00129 0.00388 0.00259 3.14121 D23 0.02294 -0.00022 0.00295 -0.01678 -0.01381 0.00913 D24 -3.11010 -0.00009 -0.00010 -0.00032 -0.00037 -3.11047 D25 -3.10702 -0.00023 0.00260 -0.02699 -0.02438 -3.13140 D26 0.04313 -0.00010 -0.00044 -0.01053 -0.01094 0.03219 D27 -0.02587 0.00013 -0.00061 0.00434 0.00375 -0.02212 D28 3.11497 -0.00013 0.00212 -0.01342 -0.01131 3.10366 D29 3.10406 0.00014 -0.00027 0.01457 0.01435 3.11841 D30 -0.03829 -0.00012 0.00246 -0.00319 -0.00071 -0.03901 D31 -2.96680 -0.00001 -0.00191 -0.01748 -0.01939 -2.98618 D32 0.18705 -0.00002 -0.00227 -0.02823 -0.03052 0.15653 D33 3.11030 -0.00003 0.00576 -0.02931 -0.02350 3.08679 D34 0.00730 0.00024 -0.00628 0.03972 0.03344 0.04075 D35 -0.03941 -0.00015 0.00864 -0.04487 -0.03617 -0.07558 D36 3.14078 0.00011 -0.00340 0.02415 0.02078 -3.12162 D37 -3.13958 0.00016 -0.00519 0.02137 0.01628 -3.12330 D38 0.00769 -0.00007 -0.00620 0.02325 0.01712 0.02482 D39 -0.03660 -0.00014 0.00693 -0.04798 -0.04108 -0.07767 D40 3.11067 -0.00037 0.00592 -0.04610 -0.04023 3.07044 D41 0.05754 -0.00017 0.00366 -0.00593 -0.00225 0.05529 D42 3.01610 -0.00004 0.00210 0.01394 0.01606 3.03216 D43 -3.08332 0.00008 0.00102 0.01124 0.01229 -3.07103 D44 -0.12476 0.00020 -0.00054 0.03112 0.03059 -0.09417 D45 0.13904 -0.00010 -0.00145 -0.02828 -0.02974 0.10930 D46 -3.00319 -0.00008 -0.00021 -0.03104 -0.03126 -3.03444 D47 3.09522 0.00007 -0.00270 -0.00884 -0.01153 3.08369 D48 -0.04701 0.00009 -0.00146 -0.01160 -0.01304 -0.06005 D49 -0.17373 0.00010 0.00015 0.03186 0.03201 -0.14171 D50 2.98826 0.00008 0.00142 0.02530 0.02670 3.01496 D51 0.01644 -0.00003 0.00176 -0.00490 -0.00311 0.01333 D52 3.13710 -0.00000 0.00049 0.00177 0.00231 3.13941 D53 -3.12452 -0.00005 0.00053 -0.00216 -0.00162 -3.12614 D54 -0.00386 -0.00002 -0.00074 0.00450 0.00381 -0.00006 D55 -3.13560 -0.00003 -0.00039 -0.00803 -0.00846 3.13913 D56 -0.00202 0.00014 0.00559 -0.00242 0.00333 0.00131 D57 0.00536 -0.00001 0.00085 -0.01080 -0.00998 -0.00462 D58 3.13894 0.00015 0.00683 -0.00519 0.00181 3.14075 D59 3.12050 0.00004 -0.00116 0.00992 0.00878 3.12928 D60 -0.01864 0.00003 -0.00008 0.00324 0.00316 -0.01548 D61 -0.00065 0.00002 0.00011 0.00333 0.00344 0.00279 D62 -3.13978 0.00000 0.00118 -0.00334 -0.00218 3.14123 D63 0.00374 0.00002 0.00042 -0.00502 -0.00463 -0.00090 D64 3.14092 -0.00000 0.00141 -0.00937 -0.00797 3.13296 D65 -3.14039 0.00003 -0.00069 0.00186 0.00116 -3.13923 D66 -0.00321 0.00002 0.00031 -0.00249 -0.00218 -0.00538 D67 -0.00235 0.00004 -0.00033 0.00911 0.00880 0.00645 D68 -3.13410 -0.00004 -0.00338 0.02034 0.01688 -3.11722 D69 -3.13488 -0.00016 -0.00710 0.00249 -0.00442 -3.13929 D70 0.01656 -0.00023 -0.01015 0.01371 0.00366 0.02022 D71 -3.01940 -0.00064 0.06960 0.04292 0.11253 -2.90687 D72 0.11360 -0.00046 0.07601 0.04910 0.12510 0.23870 D73 -0.00224 -0.00004 -0.00031 -0.00120 -0.00148 -0.00371 D74 3.12968 0.00003 0.00269 -0.01236 -0.00965 3.12002 D75 -3.13945 -0.00003 -0.00129 0.00312 0.00184 -3.13760 D76 -0.00754 0.00005 0.00171 -0.00804 -0.00633 -0.01387 D77 -1.48945 -0.00017 -0.10724 -0.01945 -0.12663 -1.61608 D78 2.72604 -0.00021 -0.10758 -0.03812 -0.14558 2.58046 D79 0.69180 -0.00123 -0.10957 -0.05383 -0.16358 0.52822 D80 -3.08538 -0.00109 -0.00581 -0.05469 -0.06036 3.13745 D81 1.06803 -0.00020 -0.00125 -0.04628 -0.04745 1.02058 D82 -0.99176 -0.00059 -0.00174 -0.05019 -0.05179 -1.04355 D83 -1.07042 -0.00024 -0.00261 -0.02988 -0.03246 -1.10288 D84 3.08298 0.00064 0.00195 -0.02147 -0.01955 3.06343 D85 1.02320 0.00025 0.00146 -0.02538 -0.02389 0.99931 D86 1.02755 -0.00072 0.00094 -0.04244 -0.04160 0.98595 D87 -1.10223 0.00016 0.00549 -0.03402 -0.02869 -1.13092 D88 3.12117 -0.00023 0.00500 -0.03793 -0.03303 3.08814 D89 1.24193 0.00032 -0.00166 0.03836 0.03670 1.27862 D90 -1.33309 0.00062 -0.00094 0.04947 0.04854 -1.28455 D91 -2.88846 -0.00029 -0.00418 0.02062 0.01642 -2.87204 D92 0.81971 -0.00000 -0.00347 0.03173 0.02826 0.84797 D93 -0.85869 -0.00008 -0.00367 0.02580 0.02213 -0.83655 D94 2.84948 0.00022 -0.00295 0.03692 0.03397 2.88346 D95 -0.04871 -0.00021 -0.00137 0.00275 0.00139 -0.04732 D96 3.07226 0.00004 0.00351 0.00707 0.01059 3.08285 D97 -2.63099 0.00012 -0.00025 0.01215 0.01188 -2.61911 D98 0.48998 0.00038 0.00462 0.01647 0.02108 0.51106 D99 -3.04156 0.00020 -0.00025 0.01372 0.01347 -3.02809 D100 0.12386 -0.00008 -0.00587 0.00872 0.00285 0.12671 D101 0.69123 -0.00023 -0.00942 0.00978 0.00037 0.69160 D102 2.98771 -0.00024 -0.00760 0.00972 0.00212 2.98983 D103 -2.47228 0.00001 -0.00428 0.01442 0.01014 -2.46214 D104 -0.17580 -0.00001 -0.00247 0.01436 0.01189 -0.16391 Item Value Threshold Converged? Maximum Force 0.003526 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.511052 0.001800 NO RMS Displacement 0.122003 0.001200 NO Predicted change in Energy=-4.209672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.378495 -6.837024 1.964653 2 6 0 6.838505 -6.994496 3.400513 3 8 0 5.419524 -7.814446 1.708067 4 7 0 6.045703 -3.272804 0.987495 5 6 0 4.004110 -4.034192 1.997373 6 6 0 4.530964 -5.245804 2.143176 7 7 0 5.807603 -5.504852 1.722826 8 6 0 6.613900 -4.502691 1.174365 9 1 0 7.214683 -6.917545 1.292666 10 1 0 7.272593 -7.976874 3.543336 11 1 0 7.582649 -6.241016 3.630205 12 1 0 6.003091 -6.884809 4.084768 13 1 0 5.273786 -7.879594 0.772294 14 6 0 4.838562 -3.040010 1.373285 15 8 0 7.753609 -4.748909 0.884125 16 7 0 4.296075 -1.825064 1.181981 17 8 0 2.734932 -3.749932 2.420745 18 1 0 4.833383 -1.142041 0.697602 19 6 0 2.948137 -1.571994 1.468863 20 6 0 2.186882 -2.550316 2.080354 21 6 0 0.855351 -2.332828 2.379653 22 6 0 2.367143 -0.348480 1.148637 23 6 0 0.289413 -1.115584 2.053873 24 6 0 1.032531 -0.118713 1.437675 25 8 0 3.191460 0.545030 0.553885 26 1 0 0.570531 0.813445 1.174141 27 6 0 2.828504 1.903293 0.430035 28 6 0 2.138448 2.150009 -0.908423 29 1 0 3.751460 2.469150 0.487023 30 1 0 2.191798 2.210715 1.243367 31 7 0 1.735776 3.528232 -1.093443 32 1 0 1.262556 1.525569 -0.992081 33 1 0 2.813076 1.886015 -1.714652 34 1 0 2.465232 4.181736 -1.277106 35 1 0 3.986209 -6.064009 2.568908 36 1 0 0.292722 -3.113804 2.854344 37 1 0 -0.746732 -0.935393 2.273362 38 6 0 0.660365 4.042317 -0.406650 39 7 0 -0.036158 3.320911 0.362797 40 7 0 0.480216 5.395756 -0.662524 41 1 0 -0.841536 3.806467 0.708599 42 1 0 0.632300 5.663971 -1.612191 43 1 0 -0.363853 5.779610 -0.295918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515949 0.000000 3 O 1.393132 2.355887 0.000000 4 N 3.710694 4.505794 4.640887 0.000000 5 C 3.673505 4.331974 4.046901 2.401596 0.000000 6 C 2.444836 3.156512 2.752595 2.742765 1.329224 7 N 1.469382 2.469096 2.342018 2.362083 2.343246 8 C 2.475698 3.348922 3.560771 1.367622 2.776299 9 H 1.075760 2.142534 2.049289 3.839763 4.372426 10 H 2.142640 1.083465 2.613132 5.492345 5.349553 11 H 2.139924 1.083624 3.293844 4.261033 4.510228 12 H 2.153625 1.085427 2.617916 4.758308 4.059453 13 H 1.931076 3.184224 0.949291 4.675968 4.230841 14 C 4.139859 4.873130 4.821290 1.288494 1.440206 15 O 2.723730 3.494609 3.940095 2.259760 3.976039 16 N 5.483502 6.173238 6.116502 2.279249 2.372837 17 O 4.797260 5.322260 4.922927 3.639101 1.367794 18 H 6.035364 6.751109 6.773889 2.468584 3.277443 19 C 6.303467 6.947644 6.718122 3.566425 2.730718 20 C 5.996572 6.567431 6.188669 4.075148 2.347572 21 C 7.138987 7.653198 7.164554 5.455403 3.599370 22 C 7.671899 8.320670 8.085211 4.702068 4.121224 23 C 8.355821 8.903125 8.444664 6.239041 4.724451 24 C 8.601904 9.210780 8.862456 5.939937 4.947174 25 O 8.163466 8.845828 8.727957 4.786500 4.869634 26 H 9.637792 10.257103 9.911524 6.834455 5.997230 27 C 9.557752 10.201691 10.138106 6.119895 6.252386 28 C 10.344048 11.148069 10.812115 6.947521 7.082986 29 H 9.782105 10.372024 10.489315 6.203553 6.681201 30 H 9.995512 10.534756 10.542201 6.707238 6.546134 31 N 11.762029 12.528420 12.250502 8.316242 8.478723 32 H 10.239535 11.089527 10.573886 7.058442 6.882144 33 H 10.116368 11.010561 10.611668 6.660697 7.088479 34 H 12.134072 12.880753 12.710132 8.574285 8.977295 35 H 2.585674 3.113352 2.420633 3.812244 2.108822 36 H 7.189615 7.629243 7.049403 6.050389 3.918663 37 H 9.257074 9.773383 9.255465 7.297542 5.678841 38 C 12.517194 13.208904 12.950075 9.190022 9.065868 39 N 12.120122 12.763084 12.472785 8.992016 8.549453 40 N 13.832305 14.507048 14.301254 10.432696 10.412339 41 H 12.922478 13.523692 13.238030 9.880685 9.306835 42 H 14.215747 14.962653 14.683642 10.767045 10.883586 43 H 14.482710 15.123338 14.908445 11.165830 10.984033 6 7 8 9 10 6 C 0.000000 7 N 1.368798 0.000000 8 C 2.414423 1.398303 0.000000 9 H 3.274207 2.039759 2.491276 0.000000 10 H 4.115303 3.401668 4.256271 2.488181 0.000000 11 H 3.537582 2.707549 3.160918 2.461134 1.765470 12 H 2.936542 2.742494 3.810252 3.043823 1.759940 13 H 3.060712 2.613020 3.655276 2.227870 3.418093 14 C 2.356454 2.671454 2.308860 4.548377 5.916609 15 O 3.495362 2.249847 1.201582 2.271637 4.209815 16 N 3.560973 4.014731 3.541477 5.870595 7.230520 17 O 2.353806 3.606679 4.143248 5.601294 6.302191 18 H 4.361423 4.586317 3.832951 6.275439 7.795055 19 C 4.056712 4.869128 4.702503 6.841737 8.001677 20 C 3.572719 4.686867 4.922507 6.706111 7.579729 21 C 4.695900 5.917597 6.270719 7.914687 8.624987 22 C 5.445641 6.225321 5.940798 8.165293 9.380321 23 C 5.920932 7.058730 7.228082 9.066506 9.902555 24 C 6.246905 7.203688 7.102133 9.190438 10.252945 25 O 6.152550 6.694153 6.130055 8.510120 9.910363 26 H 7.303325 8.224892 8.048827 10.194460 11.304885 27 C 7.546046 8.088692 7.477960 9.888877 11.272101 28 C 8.350714 8.887241 8.284087 10.622311 12.195546 29 H 7.929122 8.327042 7.567865 10.037581 11.439355 30 H 7.866449 8.534277 8.039252 10.419066 11.614271 31 N 9.760763 10.300862 9.666167 12.034376 13.583944 32 H 8.146399 8.800852 8.346874 10.579890 12.123819 33 H 8.288354 8.683798 7.975478 10.291782 12.033715 34 H 10.239340 10.677126 9.931789 12.343219 13.934819 35 H 1.071198 2.084703 3.359647 3.574963 3.925414 36 H 4.797278 6.116482 6.686452 8.051138 8.534797 37 H 6.815472 8.008892 8.253019 10.006600 10.747319 38 C 10.380382 11.053377 10.533820 12.882754 14.275325 39 N 9.870002 10.672080 10.300032 12.580355 13.826554 40 N 11.727033 12.365039 11.788787 14.170151 15.577319 41 H 10.623812 11.486530 11.173298 13.425656 14.584991 42 H 12.178898 12.753380 12.120457 14.493465 16.023283 43 H 12.307240 13.019265 12.513052 14.871972 16.195555 11 12 13 14 15 11 H 0.000000 12 H 1.765248 0.000000 13 H 4.022865 3.534681 0.000000 14 C 4.782275 4.846726 4.896140 0.000000 15 O 3.129947 4.227352 3.995400 3.414252 0.000000 16 N 6.024617 6.077919 6.146633 1.344240 4.537856 17 O 5.582889 4.824654 5.120281 2.454876 5.342871 18 H 6.492932 6.769084 6.752344 2.014661 4.644567 19 C 6.924584 6.663461 6.758673 2.395393 5.790274 20 C 6.718452 6.113015 6.296126 2.787678 6.103542 21 C 7.879997 7.080055 7.271368 4.168795 7.460564 22 C 8.251161 8.035209 8.081330 3.660971 6.960442 23 C 9.052412 8.369863 8.499309 4.986117 8.383530 24 C 9.230051 8.803047 8.869175 4.798332 8.180344 25 O 8.648509 8.693383 8.680903 4.029500 6.996288 26 H 10.245363 9.861419 9.891968 5.753682 9.089582 27 C 9.958552 10.033236 10.089669 5.419067 8.289430 28 C 10.983978 11.022494 10.641809 6.279578 9.074047 29 H 10.021208 10.271815 10.464003 5.684900 8.262885 30 H 10.304855 10.262947 10.561008 5.881526 8.916231 31 N 12.326273 12.387707 12.088714 7.671625 10.422867 32 H 11.028552 10.907866 10.375938 6.263169 9.220792 33 H 10.833510 10.988031 10.373385 6.156595 8.670912 34 H 12.605690 12.795881 12.552438 8.050520 10.601616 35 H 3.753939 2.653178 2.860424 3.361635 4.331430 36 H 7.970223 6.952895 7.201298 4.781594 7.887977 37 H 9.968413 9.178064 9.312453 6.036146 9.419591 38 C 13.036915 12.966096 12.837661 8.413373 11.369515 39 N 12.655142 12.429092 12.402197 8.077455 11.228279 40 N 14.292884 14.277647 14.187034 9.710913 12.578100 41 H 13.433339 13.135861 13.189589 8.920738 12.128553 42 H 14.748519 14.790965 14.514039 10.117558 12.859732 43 H 14.935086 14.836303 14.815462 10.374827 13.346737 16 17 18 19 20 16 N 0.000000 17 O 2.770707 0.000000 18 H 0.994909 3.764813 0.000000 19 C 1.401172 2.386409 2.081792 0.000000 20 C 2.404529 1.362095 3.301395 1.382224 0.000000 21 C 3.678427 2.354294 4.480180 2.405860 1.381976 22 C 2.429442 3.650124 2.629736 1.391792 2.397639 23 C 4.161357 3.613163 4.742134 2.760318 2.378980 24 C 3.691576 4.129208 4.005170 2.404693 2.767356 25 O 2.689242 4.705346 2.358554 2.319091 3.594503 26 H 4.565245 5.202218 4.714120 3.380857 3.840404 27 C 4.076743 5.994217 3.655844 3.629201 4.792689 28 C 4.982604 6.800622 4.547481 4.490033 5.570296 29 H 4.384045 6.591631 3.775660 4.235586 5.493783 30 H 4.551841 6.100043 4.303116 3.864167 4.834045 31 N 6.355350 8.143679 5.883406 5.835028 6.872062 32 H 5.015528 6.453386 4.766758 4.300271 5.187204 33 H 4.935775 6.990816 4.366890 4.702216 5.871560 34 H 6.743941 8.755467 6.152253 6.393665 7.527984 35 H 4.470821 2.634881 5.333410 4.739820 3.977726 36 H 4.525979 2.560676 5.399722 3.368674 2.122363 37 H 5.235698 4.479435 5.802018 3.834650 3.354299 38 C 7.082958 8.545007 6.746186 6.346018 7.209595 39 N 6.776456 7.868349 6.613809 5.836944 6.508703 40 N 8.372766 9.911302 7.971374 7.693048 8.577654 41 H 7.637623 8.533566 7.529447 6.623253 7.173683 42 H 8.792969 10.455009 8.325026 8.198488 9.139264 43 H 9.040474 10.382432 8.712497 8.254079 9.029982 21 22 23 24 25 21 C 0.000000 22 C 2.781826 0.000000 23 C 1.381340 2.392669 0.000000 24 C 2.412680 1.384748 1.387688 0.000000 25 O 4.131937 1.353362 3.664626 2.425410 0.000000 26 H 3.381334 2.139751 2.138717 1.073225 2.706665 27 C 5.063504 2.408262 4.265848 2.886064 1.411366 28 C 5.705578 3.244417 4.781028 3.445915 2.413118 29 H 5.918488 3.208287 5.224090 3.872125 2.005071 30 H 4.870423 2.566944 3.916664 2.609193 2.061363 31 N 6.869467 4.522659 5.793324 4.494588 3.705699 32 H 5.140199 3.052023 4.147353 2.942837 2.659350 33 H 6.196342 3.659268 5.438773 4.138410 2.662268 34 H 7.642195 5.139718 6.625044 5.283609 4.135888 35 H 4.874403 6.107849 6.198263 6.734275 6.954951 36 H 1.073222 3.854826 2.152591 3.394826 5.204024 37 H 2.128566 3.362394 1.074357 2.128642 4.545065 38 C 6.960172 4.960959 5.726756 4.566641 4.422679 39 N 6.068547 4.456212 4.759015 3.758785 4.261402 40 N 8.314240 6.311659 7.057816 5.926656 5.688588 41 H 6.585044 5.268097 5.226414 4.410297 5.189024 42 H 8.940547 6.839695 7.714919 6.549909 6.119212 43 H 8.628835 6.862839 7.313821 6.304398 6.384610 26 27 28 29 30 26 H 0.000000 27 C 2.615321 0.000000 28 C 2.929478 1.525948 0.000000 29 H 3.651274 1.084108 2.156601 0.000000 30 H 2.141415 1.077689 2.153307 1.752539 0.000000 31 N 3.724219 2.481022 1.447715 2.771734 2.721119 32 H 2.382968 2.148786 1.078939 3.045117 2.515977 33 H 3.811107 2.144811 1.083891 2.463327 3.039949 34 H 4.576449 2.870122 2.090605 2.774794 3.211304 35 H 7.804589 8.330244 9.109124 8.786590 8.570183 36 H 4.280601 6.121988 6.728510 6.981151 5.878115 37 H 2.449879 4.923242 5.288453 5.917404 4.426494 38 C 3.596191 3.158527 2.453026 3.581672 2.902173 39 N 2.704392 3.196944 2.777755 3.884196 2.640402 40 N 4.937516 4.348038 3.653091 4.537347 4.087349 41 H 3.341983 4.143534 3.773450 4.788855 3.468936 42 H 5.594200 4.810063 3.887378 4.933837 4.744600 43 H 5.262788 5.073853 4.450918 5.339283 4.651640 31 32 33 34 35 31 N 0.000000 32 H 2.060308 0.000000 33 H 2.059941 1.748183 0.000000 34 H 0.996446 2.929657 2.362790 0.000000 35 H 10.511345 8.814796 9.106482 11.049004 0.000000 36 H 7.860285 6.104044 7.226763 8.661038 4.735719 37 H 6.117367 4.555952 6.044571 7.007678 6.985040 38 C 1.375672 2.653183 3.315821 2.008650 11.047761 39 N 2.302904 2.597230 3.806948 3.112435 10.446199 40 N 2.291236 3.962197 4.343672 2.406625 12.412105 41 H 3.157104 3.538645 4.787116 3.875379 11.144245 42 H 2.459297 4.231800 4.363398 2.380954 12.894799 43 H 3.180124 4.607245 5.221663 3.394061 12.938376 36 37 38 39 40 36 H 0.000000 37 H 2.482635 0.000000 38 C 7.872695 5.825804 0.000000 39 N 6.908077 4.719248 1.263970 0.000000 40 N 9.209567 7.085780 1.389144 2.371267 0.000000 41 H 7.333548 4.994268 1.885501 1.001988 2.480493 42 H 9.854674 7.781444 2.020861 3.136455 0.998467 43 H 9.457698 7.199935 2.019770 2.566416 0.997094 41 42 43 41 H 0.000000 42 H 3.317918 0.000000 43 H 2.265066 1.654771 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.919937 -0.324414 -0.272813 2 6 0 -6.557447 0.005873 1.062325 3 8 0 -6.264038 0.678628 -1.176316 4 7 0 -2.497500 -1.704399 0.116819 5 6 0 -2.404395 0.694174 0.040368 6 6 0 -3.723311 0.737844 -0.118971 7 7 0 -4.457373 -0.416534 -0.165559 8 6 0 -3.859654 -1.669806 -0.000356 9 1 0 -6.244507 -1.291782 -0.613567 10 1 0 -7.634975 0.046823 0.956714 11 1 0 -6.300846 -0.756821 1.788062 12 1 0 -6.210558 0.968321 1.424973 13 1 0 -6.064952 0.393483 -2.059612 14 6 0 -1.811533 -0.614076 0.146162 15 8 0 -4.544890 -2.656492 0.026121 16 7 0 -0.473350 -0.666782 0.262224 17 8 0 -1.652686 1.835249 0.101520 18 1 0 -0.038143 -1.561363 0.274976 19 6 0 0.315504 0.487360 0.167635 20 6 0 -0.295278 1.724266 0.080735 21 6 0 0.452779 2.882636 -0.011176 22 6 0 1.704824 0.404586 0.162626 23 6 0 1.830790 2.787064 -0.018465 24 6 0 2.466954 1.556645 0.065450 25 8 0 2.209774 -0.847822 0.252560 26 1 0 3.538371 1.500578 0.038372 27 6 0 3.574304 -1.066006 0.539632 28 6 0 4.376437 -1.192815 -0.752272 29 1 0 3.620445 -1.991059 1.103047 30 1 0 3.973166 -0.275123 1.153494 31 7 0 5.788923 -1.413007 -0.523628 32 1 0 4.263214 -0.298803 -1.345596 33 1 0 3.995908 -2.026369 -1.331241 34 1 0 6.048948 -2.318409 -0.198759 35 1 0 -4.259812 1.657590 -0.236008 36 1 0 -0.053107 3.826819 -0.077538 37 1 0 2.425021 3.678628 -0.097483 38 6 0 6.595671 -0.388988 -0.084290 39 7 0 6.144520 0.779702 0.083780 40 7 0 7.897277 -0.816192 0.146014 41 1 0 6.869096 1.435591 0.304636 42 1 0 8.247654 -1.465661 -0.526565 43 1 0 8.548069 -0.084513 0.333928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6673755 0.0791940 0.0722675 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2145.1877824396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.85D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999969 -0.007904 -0.000112 -0.000338 Ang= -0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64767183 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0015 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 0.000306723 0.000225176 0.000324004 2 6 0.000237133 0.000323382 0.000407833 3 8 0.000684090 0.000128729 -0.000698615 4 7 -0.000575379 0.000221221 0.000754901 5 6 0.000202599 -0.000415589 0.000344365 6 6 -0.000295526 0.000480525 -0.000632786 7 7 -0.001072501 0.000335787 -0.000015323 8 6 0.000752050 -0.000699784 -0.000028115 9 1 0.000363708 -0.000326148 -0.000301177 10 1 -0.000091022 0.000022368 -0.000134840 11 1 -0.000129400 -0.000453306 -0.000110880 12 1 0.000231007 -0.000347099 -0.000231583 13 1 0.000161357 0.000171295 0.000842531 14 6 0.000329067 0.000885838 -0.001898063 15 8 -0.001125055 -0.000468824 0.000522215 16 7 -0.000032539 -0.000795408 0.000243311 17 8 -0.000120456 0.000295891 0.000356328 18 1 0.000220786 0.000920828 0.000049982 19 6 0.000937002 0.000258496 -0.000162657 20 6 -0.000002654 0.000410981 -0.000557956 21 6 -0.000629246 0.000342879 -0.000032733 22 6 -0.002164863 0.002658516 0.000406772 23 6 0.000428794 -0.000386918 -0.000025056 24 6 -0.001064542 -0.000683682 -0.000539329 25 8 0.004210934 -0.002288744 0.000318104 26 1 -0.000507100 -0.000222561 0.001063691 27 6 -0.001346240 0.000455080 -0.000701833 28 6 0.000937378 0.000616091 0.000040075 29 1 0.000043682 -0.001744003 -0.000424231 30 1 0.000418159 -0.000170214 0.001484461 31 7 -0.002085868 0.000450468 0.001264834 32 1 -0.000196705 0.000057834 -0.000583338 33 1 -0.000365751 -0.000075968 0.000177486 34 1 0.000106446 -0.000303789 -0.000013745 35 1 0.000098567 0.000466763 -0.000029406 36 1 -0.000055031 -0.000090395 0.000108850 37 1 -0.000075735 -0.000059885 0.000163060 38 6 0.000785573 0.001181984 -0.001910945 39 7 0.000022540 -0.000168429 -0.000424818 40 7 0.000042792 -0.001233449 0.000361324 41 1 0.000157921 0.000088593 0.000173663 42 1 0.000087730 0.000056245 0.000309511 43 1 0.000169574 -0.000120774 -0.000259870 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210934 RMS 0.000789760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005817855 RMS 0.000764745 Search for a local minimum. Step number 38 out of a maximum of 233 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 35 36 37 38 DE= 5.52D-05 DEPred=-4.21D-04 R=-1.31D-01 Trust test=-1.31D-01 RLast= 4.28D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00123 0.00266 0.00304 0.00372 0.00550 Eigenvalues --- 0.00759 0.00921 0.00994 0.01120 0.01244 Eigenvalues --- 0.01309 0.01436 0.01449 0.01613 0.01803 Eigenvalues --- 0.01836 0.01912 0.01946 0.02075 0.02100 Eigenvalues --- 0.02149 0.02305 0.02330 0.02429 0.02534 Eigenvalues --- 0.02691 0.02719 0.03011 0.03126 0.03561 Eigenvalues --- 0.04456 0.04906 0.05323 0.05475 0.05512 Eigenvalues --- 0.05586 0.05678 0.06064 0.06351 0.08393 Eigenvalues --- 0.08622 0.09600 0.11838 0.13245 0.14034 Eigenvalues --- 0.14411 0.15173 0.15303 0.15748 0.15815 Eigenvalues --- 0.15958 0.15998 0.16013 0.16062 0.16081 Eigenvalues --- 0.16181 0.16260 0.16898 0.18996 0.20421 Eigenvalues --- 0.21656 0.22157 0.22249 0.22821 0.23563 Eigenvalues --- 0.23602 0.23773 0.24576 0.24663 0.24879 Eigenvalues --- 0.24988 0.25356 0.25561 0.25943 0.26306 Eigenvalues --- 0.27923 0.28426 0.29425 0.31647 0.32651 Eigenvalues --- 0.33177 0.33546 0.33601 0.33616 0.33820 Eigenvalues --- 0.33933 0.34364 0.34679 0.34919 0.35331 Eigenvalues --- 0.36960 0.37377 0.37991 0.38124 0.38817 Eigenvalues --- 0.38938 0.38950 0.39296 0.39967 0.40848 Eigenvalues --- 0.41179 0.42228 0.42461 0.42846 0.43939 Eigenvalues --- 0.44487 0.45109 0.45949 0.46993 0.48573 Eigenvalues --- 0.49177 0.49449 0.50467 0.52617 0.55546 Eigenvalues --- 0.56640 0.57005 0.57526 0.58584 0.61138 Eigenvalues --- 0.68988 0.76333 0.85991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 RFO step: Lambda=-6.19502094D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46838 0.28104 0.25059 Iteration 1 RMS(Cart)= 0.14872759 RMS(Int)= 0.00305311 Iteration 2 RMS(Cart)= 0.01576823 RMS(Int)= 0.00005191 Iteration 3 RMS(Cart)= 0.00008067 RMS(Int)= 0.00004349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86473 0.00006 0.00031 -0.00020 0.00011 2.86484 R2 2.63264 -0.00082 -0.00014 -0.00042 -0.00056 2.63208 R3 2.77673 0.00093 -0.00003 -0.00078 -0.00081 2.77592 R4 2.03289 0.00050 0.00040 -0.00039 0.00001 2.03290 R5 2.04745 -0.00007 0.00005 -0.00022 -0.00017 2.04728 R6 2.04775 -0.00043 -0.00091 0.00029 -0.00062 2.04713 R7 2.05116 -0.00036 -0.00091 0.00029 -0.00062 2.05054 R8 1.79390 -0.00087 -0.00122 -0.00021 -0.00143 1.79247 R9 2.58443 0.00026 0.00011 0.00035 0.00048 2.58491 R10 2.43490 -0.00065 -0.00024 -0.00059 -0.00080 2.43410 R11 2.51187 -0.00010 -0.00010 -0.00084 -0.00095 2.51092 R12 2.72159 0.00057 0.00046 0.00178 0.00224 2.72384 R13 2.58476 0.00052 0.00083 -0.00034 0.00049 2.58524 R14 2.58665 0.00017 -0.00031 0.00083 0.00050 2.58715 R15 2.02427 -0.00042 -0.00054 0.00048 -0.00005 2.02422 R16 2.64241 -0.00115 0.00122 -0.00133 -0.00012 2.64229 R17 2.27066 -0.00110 -0.00068 -0.00062 -0.00130 2.26937 R18 2.54025 -0.00078 -0.00041 -0.00194 -0.00233 2.53791 R19 1.88011 0.00073 0.00099 -0.00015 0.00084 1.88095 R20 2.64783 -0.00024 -0.00054 0.00098 0.00044 2.64827 R21 2.57399 -0.00008 0.00138 -0.00163 -0.00026 2.57372 R22 2.61203 -0.00073 -0.00239 -0.00145 -0.00383 2.60819 R23 2.63011 -0.00137 0.00114 0.00052 0.00166 2.63177 R24 2.61156 0.00029 0.00115 0.00097 0.00212 2.61368 R25 2.61035 -0.00033 -0.00128 -0.00180 -0.00308 2.60727 R26 2.02810 0.00014 0.00023 0.00002 0.00026 2.02836 R27 2.61679 0.00151 -0.00041 0.00248 0.00207 2.61886 R28 2.55748 -0.00021 0.00181 -0.00260 -0.00079 2.55670 R29 2.62235 0.00028 0.00189 0.00100 0.00289 2.62524 R30 2.03024 0.00010 0.00019 0.00015 0.00035 2.03059 R31 2.02810 -0.00024 -0.00051 0.00010 -0.00041 2.02769 R32 2.66710 -0.00052 -0.00141 0.00017 -0.00124 2.66585 R33 2.88362 0.00100 0.00170 0.00069 0.00239 2.88601 R34 2.04867 -0.00090 -0.00177 -0.00084 -0.00261 2.04606 R35 2.03654 0.00082 0.00393 -0.00306 0.00087 2.03741 R36 2.73578 0.00022 -0.00162 0.00185 0.00022 2.73601 R37 2.03890 0.00017 0.00003 -0.00071 -0.00069 2.03821 R38 2.04826 -0.00034 -0.00032 -0.00023 -0.00055 2.04771 R39 1.88301 -0.00012 -0.00017 0.00017 0.00000 1.88301 R40 2.59964 -0.00194 -0.00324 0.00007 -0.00317 2.59648 R41 2.38856 -0.00021 -0.00063 0.00132 0.00069 2.38925 R42 2.62510 -0.00138 -0.00017 -0.00364 -0.00380 2.62130 R43 1.89348 -0.00002 -0.00013 0.00014 0.00001 1.89349 R44 1.88683 -0.00027 0.00005 -0.00064 -0.00059 1.88624 R45 1.88423 -0.00029 0.00001 -0.00073 -0.00072 1.88352 A1 1.88646 -0.00042 -0.00195 -0.00062 -0.00255 1.88391 A2 1.94761 0.00101 0.00465 -0.00141 0.00323 1.95084 A3 1.92625 -0.00024 -0.00240 0.00142 -0.00098 1.92527 A4 1.91594 -0.00007 0.00130 0.00031 0.00161 1.91755 A5 1.94711 0.00000 -0.00158 0.00058 -0.00099 1.94612 A6 1.84113 -0.00025 0.00009 -0.00026 -0.00018 1.84096 A7 1.91837 -0.00030 -0.00437 0.00211 -0.00227 1.91610 A8 1.91444 0.00016 0.00182 0.00000 0.00184 1.91628 A9 1.93162 0.00007 0.00404 -0.00231 0.00173 1.93336 A10 1.90433 -0.00000 -0.00075 0.00009 -0.00066 1.90368 A11 1.89325 -0.00003 -0.00280 0.00144 -0.00137 1.89188 A12 1.90144 0.00011 0.00197 -0.00132 0.00067 1.90211 A13 1.91281 -0.00018 -0.00094 -0.00048 -0.00142 1.91139 A14 2.10691 -0.00006 0.00054 -0.00003 0.00058 2.10749 A15 2.03433 0.00000 0.00002 -0.00026 -0.00023 2.03409 A16 2.12148 -0.00008 0.00022 0.00024 0.00044 2.12192 A17 2.12738 0.00007 -0.00027 0.00001 -0.00025 2.12713 A18 2.10423 0.00003 0.00104 -0.00033 0.00070 2.10493 A19 2.13917 -0.00021 -0.00236 0.00145 -0.00088 2.13830 A20 2.03958 0.00019 0.00141 -0.00118 0.00025 2.03984 A21 2.07534 0.00246 0.00456 -0.00414 0.00074 2.07608 A22 2.08322 -0.00226 -0.00179 0.00177 0.00032 2.08354 A23 2.12072 -0.00020 -0.00091 0.00025 -0.00036 2.12035 A24 2.04715 0.00047 0.00070 -0.00050 0.00021 2.04736 A25 2.14759 0.00061 -0.00010 -0.00009 -0.00020 2.14739 A26 2.08842 -0.00108 -0.00060 0.00058 -0.00003 2.08840 A27 2.15058 -0.00025 -0.00048 -0.00018 -0.00061 2.14997 A28 2.09297 0.00054 0.00117 0.00127 0.00242 2.09540 A29 2.03953 -0.00029 -0.00063 -0.00120 -0.00181 2.03772 A30 2.06215 0.00043 0.00152 0.00221 0.00373 2.06588 A31 2.12038 -0.00010 -0.00149 0.00068 -0.00075 2.11964 A32 2.08889 -0.00030 -0.00157 -0.00046 -0.00204 2.08685 A33 2.07035 -0.00007 -0.00174 0.00012 -0.00159 2.06875 A34 2.08583 0.00089 0.00146 0.00044 0.00193 2.08776 A35 2.10976 -0.00132 -0.00322 -0.00072 -0.00396 2.10580 A36 2.08759 0.00042 0.00176 0.00028 0.00203 2.08962 A37 2.10868 -0.00053 -0.00123 -0.00033 -0.00154 2.10714 A38 2.06253 0.00042 0.00195 -0.00091 0.00102 2.06355 A39 2.11188 0.00011 -0.00077 0.00125 0.00048 2.11236 A40 2.07413 -0.00018 -0.00088 -0.00110 -0.00198 2.07215 A41 2.07874 0.00008 0.00074 0.00030 0.00103 2.07977 A42 2.13031 0.00010 0.00014 0.00081 0.00095 2.13126 A43 2.09459 0.00006 -0.00014 -0.00107 -0.00120 2.09339 A44 2.01224 -0.00582 -0.01366 -0.00852 -0.02218 1.99006 A45 2.17635 0.00576 0.01380 0.00958 0.02338 2.19973 A46 2.11573 0.00025 0.00229 0.00114 0.00343 2.11916 A47 2.08834 -0.00025 -0.00126 0.00013 -0.00113 2.08721 A48 2.07910 0.00000 -0.00102 -0.00128 -0.00230 2.07680 A49 2.08244 -0.00066 -0.00226 -0.00050 -0.00276 2.07968 A50 2.10337 0.00126 0.00669 0.00271 0.00940 2.11277 A51 2.09724 -0.00060 -0.00437 -0.00219 -0.00655 2.09068 A52 2.11449 0.00062 -0.01422 0.02807 0.01385 2.12834 A53 1.92715 0.00079 0.00503 0.00579 0.01081 1.93797 A54 1.85331 -0.00136 -0.01106 -0.00779 -0.01881 1.83450 A55 1.93932 -0.00065 -0.00515 0.00713 0.00200 1.94132 A56 1.92486 -0.00025 -0.00512 0.00083 -0.00427 1.92059 A57 1.92696 0.00136 0.01466 -0.00539 0.00922 1.93618 A58 1.89064 -0.00002 0.00010 -0.00071 -0.00057 1.89007 A59 1.97338 0.00126 0.00164 -0.00133 0.00033 1.97372 A60 1.91936 0.00043 0.00748 -0.00161 0.00587 1.92523 A61 1.90879 -0.00068 -0.00659 0.00592 -0.00069 1.90810 A62 1.89153 -0.00066 -0.00114 -0.00154 -0.00264 1.88889 A63 1.88591 -0.00037 0.00040 -0.00110 -0.00070 1.88522 A64 1.88246 -0.00005 -0.00208 -0.00036 -0.00247 1.87999 A65 2.03118 -0.00099 -0.00156 0.00008 -0.00146 2.02972 A66 2.10527 0.00133 0.00374 -0.00367 0.00008 2.10535 A67 2.00337 -0.00011 0.00095 0.00113 0.00208 2.00545 A68 2.11930 -0.00031 -0.00093 -0.00126 -0.00219 2.11711 A69 1.95359 0.00015 0.00051 0.00159 0.00211 1.95570 A70 2.21023 0.00015 0.00037 -0.00033 0.00005 2.21028 A71 1.95675 -0.00005 0.00020 -0.00109 -0.00088 1.95587 A72 2.00112 0.00015 0.00044 0.00158 0.00202 2.00314 A73 2.00109 0.00000 -0.00018 0.00091 0.00073 2.00182 A74 1.95544 -0.00008 -0.00034 -0.00081 -0.00114 1.95430 D1 1.05372 -0.00025 0.00411 -0.00939 -0.00527 1.04845 D2 -3.13569 -0.00034 0.00162 -0.00796 -0.00634 3.14116 D3 -1.03716 -0.00006 0.00787 -0.01107 -0.00321 -1.04037 D4 -3.12115 0.00002 0.00732 -0.01028 -0.00296 -3.12411 D5 -1.02737 -0.00008 0.00482 -0.00886 -0.00403 -1.03140 D6 1.07116 0.00020 0.01107 -0.01196 -0.00090 1.07026 D7 -1.07994 0.00017 0.00877 -0.01058 -0.00180 -1.08175 D8 1.01384 0.00008 0.00627 -0.00916 -0.00288 1.01096 D9 3.11237 0.00036 0.01252 -0.01227 0.00025 3.11262 D10 -2.89764 0.00047 -0.00948 -0.00155 -0.01103 -2.90867 D11 1.25761 -0.00046 -0.01474 0.00038 -0.01437 1.24324 D12 -0.77683 -0.00011 -0.01472 0.00016 -0.01455 -0.79139 D13 -1.36533 0.00003 0.02767 -0.00120 0.02649 -1.33884 D14 1.68280 0.00001 0.06175 -0.02655 0.03517 1.71797 D15 0.72568 0.00010 0.02909 -0.00267 0.02644 0.75212 D16 -2.50937 0.00009 0.06318 -0.02803 0.03512 -2.47425 D17 2.82571 -0.00008 0.02796 -0.00197 0.02602 2.85173 D18 -0.40934 -0.00009 0.06204 -0.02733 0.03469 -0.37464 D19 0.06467 -0.00005 -0.01797 0.01230 -0.00568 0.05900 D20 -3.08368 -0.00005 -0.01711 0.00935 -0.00780 -3.09148 D21 -0.01667 0.00017 0.00744 -0.00289 0.00457 -0.01210 D22 3.14121 -0.00024 -0.00186 0.00589 0.00404 -3.13794 D23 0.00913 0.00016 0.00846 -0.00622 0.00221 0.01134 D24 -3.11047 -0.00009 0.00016 -0.00270 -0.00259 -3.11306 D25 -3.13140 0.00028 0.01395 -0.00297 0.01098 -3.12042 D26 0.03219 0.00003 0.00565 0.00056 0.00618 0.03837 D27 -0.02212 -0.00020 -0.00222 -0.00047 -0.00270 -0.02482 D28 3.10366 0.00020 0.00682 -0.00899 -0.00215 3.10150 D29 3.11841 -0.00032 -0.00773 -0.00374 -0.01150 3.10690 D30 -0.03901 0.00009 0.00131 -0.01226 -0.01095 -0.04996 D31 -2.98618 -0.00011 0.00958 0.00522 0.01479 -2.97139 D32 0.15653 0.00001 0.01537 0.00865 0.02403 0.18057 D33 3.08679 -0.00021 0.01468 -0.00943 0.00515 3.09195 D34 0.04075 -0.00008 -0.02016 0.01641 -0.00375 0.03700 D35 -0.07558 0.00002 0.02250 -0.01274 0.00968 -0.06590 D36 -3.12162 0.00014 -0.01233 0.01311 0.00077 -3.12085 D37 -3.12330 -0.00011 -0.01062 0.00712 -0.00364 -3.12693 D38 0.02482 -0.00011 -0.01145 0.00996 -0.00159 0.02323 D39 -0.07767 0.00001 0.02446 -0.01916 0.00533 -0.07235 D40 3.07044 0.00001 0.02363 -0.01631 0.00738 3.07781 D41 0.05529 0.00014 0.00258 -0.01615 -0.01359 0.04170 D42 3.03216 0.00031 -0.00774 0.00068 -0.00706 3.02510 D43 -3.07103 -0.00025 -0.00615 -0.00792 -0.01409 -3.08512 D44 -0.09417 -0.00007 -0.01647 0.00891 -0.00756 -0.10173 D45 0.10930 0.00006 0.01526 -0.00226 0.01301 0.12231 D46 -3.03444 0.00005 0.01654 -0.00166 0.01489 -3.01956 D47 3.08369 0.00031 0.00510 0.01507 0.02016 3.10385 D48 -0.06005 0.00030 0.00638 0.01567 0.02203 -0.03803 D49 -0.14171 -0.00004 -0.01696 -0.00149 -0.01845 -0.16017 D50 3.01496 0.00012 -0.01365 -0.00236 -0.01602 2.99894 D51 0.01333 0.00005 0.00232 -0.00172 0.00059 0.01392 D52 3.13941 -0.00012 -0.00104 -0.00085 -0.00191 3.13750 D53 -3.12614 0.00006 0.00106 -0.00231 -0.00125 -3.12739 D54 -0.00006 -0.00010 -0.00230 -0.00144 -0.00375 -0.00381 D55 3.13913 0.00013 0.00435 0.00042 0.00478 -3.13928 D56 0.00131 0.00038 0.00035 0.00237 0.00269 0.00400 D57 -0.00462 0.00011 0.00563 0.00102 0.00665 0.00204 D58 3.14075 0.00036 0.00162 0.00297 0.00456 -3.13787 D59 3.12928 -0.00017 -0.00511 0.00055 -0.00455 3.12472 D60 -0.01548 -0.00004 -0.00171 0.00098 -0.00073 -0.01621 D61 0.00279 -0.00001 -0.00179 -0.00031 -0.00209 0.00070 D62 3.14123 0.00013 0.00161 0.00012 0.00173 -3.14023 D63 -0.00090 0.00011 0.00262 0.00251 0.00514 0.00424 D64 3.13296 0.00017 0.00477 0.00080 0.00557 3.13852 D65 -3.13923 -0.00003 -0.00087 0.00207 0.00120 -3.13804 D66 -0.00538 0.00003 0.00127 0.00036 0.00163 -0.00375 D67 0.00645 -0.00002 -0.00480 0.00111 -0.00370 0.00275 D68 -3.11722 -0.00031 -0.01025 -0.00025 -0.01050 -3.12772 D69 -3.13929 -0.00032 -0.00034 -0.00108 -0.00145 -3.14074 D70 0.02022 -0.00061 -0.00579 -0.00244 -0.00826 0.01196 D71 -2.90687 -0.00040 -0.03347 -0.14774 -0.18120 -3.08807 D72 0.23870 -0.00012 -0.03772 -0.14566 -0.18337 0.05533 D73 -0.00371 -0.00010 0.00067 -0.00292 -0.00226 -0.00597 D74 3.12002 0.00021 0.00615 -0.00151 0.00463 3.12465 D75 -3.13760 -0.00015 -0.00147 -0.00122 -0.00269 -3.14029 D76 -0.01387 0.00016 0.00401 0.00019 0.00420 -0.00967 D77 -1.61608 -0.00077 0.02670 0.10852 0.13517 -1.48091 D78 2.58046 -0.00010 0.03665 0.10899 0.14562 2.72607 D79 0.52822 0.00106 0.04546 0.11063 0.15618 0.68440 D80 3.13745 0.00085 0.02989 -0.03176 -0.00189 3.13556 D81 1.02058 0.00053 0.02475 -0.02772 -0.00296 1.01762 D82 -1.04355 0.00074 0.02687 -0.02989 -0.00303 -1.04658 D83 -1.10288 -0.00049 0.01627 -0.03731 -0.02105 -1.12393 D84 3.06343 -0.00081 0.01113 -0.03327 -0.02213 3.04131 D85 0.99931 -0.00060 0.01325 -0.03544 -0.02220 0.97711 D86 0.98595 0.00020 0.02247 -0.04109 -0.01862 0.96733 D87 -1.13092 -0.00013 0.01734 -0.03706 -0.01969 -1.15062 D88 3.08814 0.00008 0.01946 -0.03922 -0.01977 3.06837 D89 1.27862 -0.00053 -0.02014 0.00167 -0.01846 1.26016 D90 -1.28455 -0.00087 -0.02616 0.00576 -0.02040 -1.30495 D91 -2.87204 0.00038 -0.01031 -0.00234 -0.01266 -2.88470 D92 0.84797 0.00004 -0.01634 0.00174 -0.01459 0.83337 D93 -0.83655 -0.00022 -0.01316 -0.00417 -0.01733 -0.85388 D94 2.88346 -0.00056 -0.01918 -0.00009 -0.01927 2.86419 D95 -0.04732 -0.00021 -0.00126 -0.00603 -0.00730 -0.05462 D96 3.08285 -0.00028 -0.00430 -0.00538 -0.00968 3.07316 D97 -2.61911 -0.00026 -0.00641 -0.00172 -0.00812 -2.62723 D98 0.51106 -0.00034 -0.00946 -0.00106 -0.01051 0.50055 D99 -3.02809 -0.00026 -0.00725 -0.00021 -0.00746 -3.03555 D100 0.12671 -0.00017 -0.00374 -0.00098 -0.00471 0.12200 D101 0.69160 -0.00012 -0.00376 -0.01099 -0.01476 0.67685 D102 2.98983 -0.00008 -0.00401 -0.00965 -0.01366 2.97618 D103 -2.46214 -0.00020 -0.00701 -0.01030 -0.01731 -2.47945 D104 -0.16391 -0.00016 -0.00725 -0.00896 -0.01621 -0.18012 Item Value Threshold Converged? Maximum Force 0.005818 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.652812 0.001800 NO RMS Displacement 0.152517 0.001200 NO Predicted change in Energy=-3.451806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.363216 -6.807380 1.838561 2 6 0 6.767280 -7.084643 3.273181 3 8 0 5.415844 -7.758840 1.468144 4 7 0 6.061606 -3.185015 1.092117 5 6 0 4.002677 -3.998680 2.023714 6 6 0 4.522112 -5.219362 2.098658 7 7 0 5.803841 -5.458268 1.681012 8 6 0 6.621066 -4.428070 1.205716 9 1 0 7.224998 -6.837784 1.195387 10 1 0 7.190755 -8.078919 3.349256 11 1 0 7.506151 -6.359786 3.592840 12 1 0 5.907814 -7.027074 3.933061 13 1 0 5.298957 -7.739907 0.527032 14 6 0 4.850257 -2.970594 1.473931 15 8 0 7.761074 -4.662472 0.909758 16 7 0 4.313428 -1.745589 1.352115 17 8 0 2.732934 -3.732558 2.457880 18 1 0 4.860755 -1.029237 0.930211 19 6 0 2.959776 -1.509849 1.627773 20 6 0 2.188821 -2.517310 2.171456 21 6 0 0.851254 -2.315037 2.459496 22 6 0 2.385877 -0.269746 1.358850 23 6 0 0.294593 -1.081233 2.192193 24 6 0 1.046426 -0.051869 1.639848 25 8 0 3.243450 0.629662 0.823971 26 1 0 0.582968 0.892460 1.428192 27 6 0 2.855262 1.957030 0.545572 28 6 0 2.184013 2.056420 -0.822608 29 1 0 3.775811 2.527009 0.549524 30 1 0 2.212884 2.346305 1.319023 31 7 0 1.759828 3.401329 -1.150490 32 1 0 1.320864 1.410975 -0.863865 33 1 0 2.878074 1.728139 -1.587267 34 1 0 2.482705 4.050817 -1.370768 35 1 0 3.968446 -6.059085 2.467068 36 1 0 0.280047 -3.119042 2.883051 37 1 0 -0.744021 -0.909791 2.407891 38 6 0 0.650658 3.950517 -0.553833 39 7 0 -0.061735 3.282630 0.249266 40 7 0 0.456984 5.271450 -0.930346 41 1 0 -0.885446 3.781527 0.526026 42 1 0 0.654274 5.466248 -1.889224 43 1 0 -0.412578 5.663618 -0.641372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516007 0.000000 3 O 1.392838 2.353524 0.000000 4 N 3.710751 4.523507 4.634466 0.000000 5 C 3.673585 4.327513 4.055182 2.401897 0.000000 6 C 2.445223 3.146356 2.765005 2.742578 1.328719 7 N 1.468954 2.471501 2.342752 2.362396 2.343509 8 C 2.475499 3.369447 3.551824 1.367877 2.776591 9 H 1.075763 2.141886 2.048359 3.834953 4.373784 10 H 2.140988 1.083376 2.606020 5.506356 5.345022 11 H 2.141059 1.083296 3.292577 4.291794 4.506806 12 H 2.154666 1.085098 2.617887 4.780798 4.055407 13 H 1.929343 3.182245 0.948533 4.652740 4.232869 14 C 4.140401 4.882384 4.821537 1.288070 1.441393 15 O 2.723474 3.527082 3.924205 2.259275 3.975810 16 N 5.482699 6.182021 6.114570 2.279401 2.371504 17 O 4.797607 5.308214 4.938475 3.639391 1.368053 18 H 6.038993 6.767001 6.773851 2.472981 3.278664 19 C 6.300133 6.948582 6.716222 3.565734 2.727396 20 C 5.995089 6.560230 6.195318 4.075447 2.346563 21 C 7.137817 7.642682 7.173092 5.456588 3.599448 22 C 7.667464 8.324913 8.079553 4.699034 4.118377 23 C 8.351167 8.894107 8.446413 6.236546 4.721204 24 C 8.599109 9.211724 8.861078 5.938741 4.946118 25 O 8.128464 8.827600 8.689144 4.750333 4.841214 26 H 9.636763 10.260793 9.909757 6.837706 5.997692 27 C 9.528507 10.222308 10.089888 6.084405 6.242751 28 C 10.154531 11.015482 10.584498 6.795185 6.933492 29 H 9.771751 10.428378 10.456207 6.176284 6.693976 30 H 10.064051 10.653827 10.601657 6.742377 6.630141 31 N 11.590658 12.433787 12.032168 8.180129 8.358592 32 H 10.013480 10.906609 10.309832 6.886481 6.692876 33 H 9.835528 10.789579 10.284872 6.438405 6.862971 34 H 11.969068 12.803215 12.495228 8.439881 8.867198 35 H 2.586482 3.087889 2.445808 3.812098 2.107844 36 H 7.190253 7.613303 7.064425 6.052951 3.920484 37 H 9.253027 9.762027 9.259403 7.295510 5.676264 38 C 12.413268 13.184607 12.802517 9.105126 9.003861 39 N 12.067069 12.777318 12.385621 8.946292 8.525584 40 N 13.727657 14.496983 14.146784 10.344754 10.355371 41 H 12.899255 13.571467 13.182333 9.854678 9.309588 42 H 14.040312 14.884359 14.451554 10.628828 10.775330 43 H 14.407888 15.145701 14.784551 11.100376 10.952495 6 7 8 9 10 6 C 0.000000 7 N 1.369063 0.000000 8 C 2.414353 1.398238 0.000000 9 H 3.277313 2.039260 2.484263 0.000000 10 H 4.106424 3.402115 4.271769 2.486110 0.000000 11 H 3.526703 2.713978 3.195819 2.460754 1.764717 12 H 2.924556 2.746578 3.834314 3.043956 1.758734 13 H 3.070283 2.606234 3.629993 2.229385 3.414496 14 C 2.356888 2.672213 2.309099 4.546662 5.923661 15 O 3.494923 2.249196 1.200896 2.258527 4.236570 16 N 3.559210 4.014161 3.541515 5.867900 7.237310 17 O 2.353887 3.607224 4.143576 5.604904 6.289481 18 H 4.363153 4.590145 3.837534 6.276877 7.808886 19 C 4.052544 4.866369 4.700978 6.838565 8.001086 20 C 3.570803 4.685951 4.922241 6.706883 7.572189 21 C 4.694732 5.917267 6.271172 7.916932 8.614133 22 C 5.441463 6.221497 5.937334 8.159836 9.382524 23 C 5.916483 7.054895 7.224868 9.064326 9.892596 24 C 6.244508 7.201655 7.100438 9.188087 10.252238 25 O 6.121347 6.659806 6.093823 8.470739 9.889270 26 H 7.302106 8.225155 8.050849 10.194480 11.306590 27 C 7.529347 8.060396 7.442216 9.842032 11.286160 28 C 8.181534 8.708719 8.114810 10.420685 12.049772 29 H 7.934926 8.316118 7.543156 10.000669 11.488519 30 H 7.948565 8.598683 8.083134 10.463463 11.729720 31 N 9.617873 10.142184 9.512246 11.841058 13.473633 32 H 7.936366 8.588363 8.152899 10.350910 11.927452 33 H 8.034717 8.419394 7.727203 10.000697 11.796053 34 H 10.106053 10.524542 9.780379 12.150560 13.841057 35 H 1.071170 2.085076 3.359704 3.581714 3.904006 36 H 4.798096 6.117939 6.688462 8.056649 8.519132 37 H 6.811768 8.005716 8.250335 10.005825 10.735140 38 C 10.300998 10.957876 10.437553 12.754182 14.237777 39 N 9.834418 10.623473 10.248392 12.506574 13.830884 40 N 11.651492 12.269267 11.689284 14.034183 15.552846 41 H 10.617479 11.465354 11.144827 13.378979 14.624152 42 H 12.043490 12.594033 11.961555 14.285602 15.926042 43 H 12.259616 12.951203 12.438893 14.764528 16.204725 11 12 13 14 15 11 H 0.000000 12 H 1.765136 0.000000 13 H 4.021892 3.532686 0.000000 14 C 4.798975 4.860121 4.883061 0.000000 15 O 3.185088 4.262192 3.959685 3.413736 0.000000 16 N 6.041948 6.090766 6.130569 1.343005 4.537636 17 O 5.565434 4.807271 5.135318 2.455972 5.342622 18 H 6.519391 6.788777 6.737037 2.016088 4.648943 19 C 6.932020 6.666712 6.745148 2.394027 5.788527 20 C 6.712596 6.105091 6.297030 2.788414 6.102754 21 C 7.869695 7.067070 7.276379 4.170506 7.460412 22 C 8.264169 8.043139 8.061095 3.658004 6.956325 23 C 9.046076 8.360137 8.494371 4.983940 8.379633 24 C 9.237534 8.805987 8.855975 4.797460 8.177848 25 O 8.642316 8.682792 8.623396 3.995763 6.958661 26 H 10.257252 9.866477 9.877773 5.756304 9.091273 27 C 10.004300 10.075082 10.000129 5.396604 8.247268 28 C 10.892834 10.908388 10.367855 6.136271 8.902146 29 H 10.107044 10.357329 10.379308 5.677377 8.228046 30 H 10.439584 10.408935 10.577464 5.937099 8.948344 31 N 12.280014 12.320709 11.809600 7.552466 10.260821 32 H 10.885987 10.735515 10.074644 6.092623 9.028222 33 H 10.661479 10.784577 9.998741 5.944623 8.421326 34 H 12.579867 12.750750 12.270048 7.937117 10.439510 35 H 3.724666 2.616732 2.891222 3.361947 4.331255 36 H 7.951276 6.931594 7.217525 4.784817 7.889348 37 H 9.958508 9.164835 9.311589 6.034496 9.416138 38 C 13.057374 12.972178 12.626993 8.345672 11.264266 39 N 12.705454 12.469798 12.260118 8.045514 11.169478 40 N 14.333025 14.304474 13.959371 9.644309 12.466696 41 H 13.515563 13.212952 13.076324 8.909992 12.091760 42 H 14.726042 14.750653 14.206122 10.004869 12.685893 43 H 15.006567 14.897196 14.616472 10.330613 13.260570 16 17 18 19 20 16 N 0.000000 17 O 2.769246 0.000000 18 H 0.995354 3.764218 0.000000 19 C 1.401405 2.383478 2.081178 0.000000 20 C 2.404336 1.361956 3.300649 1.380196 0.000000 21 C 3.679295 2.355862 4.479742 2.405401 1.383100 22 C 2.427676 3.649573 2.624038 1.392672 2.398063 23 C 4.159103 3.611872 4.737630 2.757803 2.377151 24 C 3.691177 4.130491 4.000992 2.405568 2.768767 25 O 2.658121 4.686069 2.319247 2.303058 3.582093 26 H 4.569620 5.203211 4.715969 3.385282 3.841580 27 C 4.060314 6.003607 3.617698 3.633364 4.807012 28 C 4.870226 6.676464 4.445064 4.395958 5.466575 29 H 4.380443 6.626582 3.737501 4.257318 5.531217 30 H 4.599671 6.206449 4.307746 3.939936 4.937810 31 N 6.266950 8.053546 5.794391 5.768734 6.800709 32 H 4.881588 6.283619 4.658773 4.174387 5.039638 33 H 4.771477 6.797315 4.227510 4.563741 5.711997 34 H 6.660627 8.677677 6.062719 6.335601 7.468199 35 H 4.468599 2.634255 5.334559 4.734699 3.974748 36 H 4.527505 2.563948 5.400347 3.368407 2.124115 37 H 5.233643 4.478809 5.797527 3.832331 3.352847 38 C 7.035208 8.510930 6.687694 6.317201 7.185119 39 N 6.755836 7.867720 6.579270 5.830752 6.511461 40 N 8.325901 9.885959 7.909078 7.667722 8.560678 41 H 7.632806 8.560736 7.505040 6.633116 7.199576 42 H 8.712421 10.384420 8.236201 8.145584 9.087418 43 H 9.011408 10.382087 8.664422 8.245024 9.033651 21 22 23 24 25 21 C 0.000000 22 C 2.783829 0.000000 23 C 1.379708 2.392999 0.000000 24 C 2.414921 1.385843 1.389219 0.000000 25 O 4.131440 1.352945 3.673548 2.440708 0.000000 26 H 3.379882 2.146162 2.135960 1.073009 2.740860 27 C 5.092122 2.416666 4.301097 2.916335 1.410710 28 C 5.626552 3.195396 4.743817 3.435503 2.422657 29 H 5.970463 3.226261 5.276045 3.910111 1.989637 30 H 4.988268 2.622066 4.023715 2.686036 2.062523 31 N 6.821608 4.490603 5.780468 4.496611 3.712380 32 H 5.014821 2.983209 4.074780 2.912698 2.674991 33 H 6.068901 3.593523 5.371338 4.115537 2.674738 34 H 7.606355 5.111501 6.619702 5.287602 4.135204 35 H 4.871841 6.103206 6.192879 6.731206 6.925657 36 H 1.073360 3.856967 2.151781 3.397122 5.203302 37 H 2.126566 3.362501 1.074541 2.128760 4.558360 38 C 6.955398 4.947723 5.743340 4.581263 4.432718 39 N 6.087080 4.454364 4.790119 3.778971 4.277005 40 N 8.318729 6.298087 7.080481 5.940628 5.691065 41 H 6.627407 5.273325 5.273997 4.434822 5.202961 42 H 8.916197 6.815428 7.723785 6.561841 6.120280 43 H 8.652837 6.858356 7.349980 6.324512 6.391751 26 27 28 29 30 26 H 0.000000 27 C 2.660009 0.000000 28 C 2.997374 1.527210 0.000000 29 H 3.692974 1.082728 2.153606 0.000000 30 H 2.186826 1.078151 2.161354 1.751434 0.000000 31 N 3.785370 2.482459 1.447833 2.778249 2.723385 32 H 2.463103 2.153850 1.078576 3.044661 2.536837 33 H 3.880576 2.145208 1.083601 2.451530 3.044853 34 H 4.628001 2.862708 2.089812 2.771575 3.195800 35 H 7.801583 8.318018 8.936866 8.799721 8.663174 36 H 4.277911 6.153215 6.643975 7.038722 6.004336 37 H 2.443117 4.964045 5.273321 5.974446 4.531124 38 C 3.644821 3.169063 2.451739 3.606986 2.919184 39 N 2.741974 3.217746 2.774147 3.922738 2.682346 40 N 4.975352 4.349190 3.651118 4.553744 4.086480 41 H 3.364052 4.161979 3.770462 4.827181 3.505475 42 H 5.650652 4.804913 3.886477 4.932606 4.738793 43 H 5.295106 5.081969 4.448260 5.366484 4.662699 31 32 33 34 35 31 N 0.000000 32 H 2.058240 0.000000 33 H 2.059323 1.746083 0.000000 34 H 0.996447 2.928410 2.366013 0.000000 35 H 10.366492 8.596895 8.846887 10.915426 0.000000 36 H 7.808613 5.970237 7.087217 8.622850 4.735101 37 H 6.125120 4.511551 6.003294 7.021229 6.980406 38 C 1.373996 2.644725 3.311847 2.008441 10.969307 39 N 2.300326 2.579483 3.798917 3.112683 10.412908 40 N 2.289808 3.956511 4.341460 2.405715 12.339117 41 H 3.154795 3.524076 4.779800 3.874891 11.142959 42 H 2.455986 4.235675 4.360037 2.369684 12.759088 43 H 3.177499 4.597749 5.216426 3.393495 12.894864 36 37 38 39 40 36 H 0.000000 37 H 2.480984 0.000000 38 C 7.869447 5.859995 0.000000 39 N 6.930732 4.764617 1.264336 0.000000 40 N 9.218116 7.126990 1.387132 2.369801 0.000000 41 H 7.384564 5.056667 1.885277 1.001994 2.478509 42 H 9.829642 7.815005 2.020080 3.139108 0.998157 43 H 9.488751 7.253797 2.018130 2.566209 0.996714 41 42 43 41 H 0.000000 42 H 3.323019 0.000000 43 H 2.264660 1.653561 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.870921 -0.369430 -0.396203 2 6 0 -6.584827 0.069438 0.867129 3 8 0 -6.171985 0.548132 -1.399915 4 7 0 -2.463316 -1.689234 0.248795 5 6 0 -2.384399 0.702317 0.040544 6 6 0 -3.693301 0.722990 -0.187150 7 7 0 -4.416309 -0.439471 -0.203785 8 6 0 -3.817933 -1.675516 0.059291 9 1 0 -6.172743 -1.365333 -0.668869 10 1 0 -7.654134 0.093044 0.694714 11 1 0 -6.370958 -0.625928 1.669784 12 1 0 -6.264041 1.062212 1.165348 13 1 0 -5.913341 0.193951 -2.240970 14 6 0 -1.787220 -0.592868 0.249075 15 8 0 -4.494906 -2.666537 0.100984 16 7 0 -0.457105 -0.622872 0.432259 17 8 0 -1.646878 1.853653 0.085866 18 1 0 -0.012993 -1.508326 0.529555 19 6 0 0.325184 0.532470 0.301318 20 6 0 -0.288938 1.755344 0.121388 21 6 0 0.454542 2.914610 -0.006297 22 6 0 1.714984 0.458374 0.351325 23 6 0 1.830519 2.829324 0.048522 24 6 0 2.474179 1.610632 0.222932 25 8 0 2.193767 -0.794807 0.526720 26 1 0 3.546261 1.572545 0.246156 27 6 0 3.573530 -1.054157 0.664896 28 6 0 4.246320 -1.184088 -0.699964 29 1 0 3.631894 -1.994527 1.198374 30 1 0 4.055422 -0.296240 1.261345 31 7 0 5.667911 -1.443249 -0.609772 32 1 0 4.103546 -0.282824 -1.275000 33 1 0 3.790949 -2.000485 -1.247984 34 1 0 5.932025 -2.354577 -0.305418 35 1 0 -4.229955 1.629783 -0.379853 36 1 0 -0.054144 3.849713 -0.143858 37 1 0 2.421790 3.720919 -0.051957 38 6 0 6.541413 -0.441309 -0.261955 39 7 0 6.140388 0.742109 -0.068965 40 7 0 7.844040 -0.903427 -0.144720 41 1 0 6.900595 1.377326 0.081294 42 1 0 8.110349 -1.581295 -0.827283 43 1 0 8.531446 -0.189263 -0.040397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6436217 0.0802977 0.0732732 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2147.9255874537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.87D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999966 0.008172 -0.000027 0.000600 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64785495 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0014 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 0.000544022 -0.000035121 0.000406097 2 6 0.000257446 0.000146252 0.000299913 3 8 0.000157816 0.000256534 -0.000010739 4 7 -0.000168182 0.000235811 0.000492044 5 6 0.000354304 0.000017700 0.000340087 6 6 -0.000130583 0.000008338 -0.000287054 7 7 -0.000909137 0.000160082 -0.000039899 8 6 -0.000107516 -0.000449138 -0.000064019 9 1 0.000222540 -0.000104267 -0.000266503 10 1 -0.000024158 -0.000005801 -0.000102364 11 1 -0.000031730 -0.000138512 -0.000059504 12 1 0.000092194 -0.000192396 -0.000114821 13 1 -0.000046285 -0.000028388 -0.000012237 14 6 -0.000165758 -0.000222778 -0.001129036 15 8 0.000049558 -0.000305206 0.000273855 16 7 -0.000260138 0.000118478 0.000072589 17 8 -0.000067794 -0.000091785 0.000047156 18 1 -0.000055657 0.000189779 0.000083110 19 6 0.000270615 0.000071272 0.000236071 20 6 -0.000105570 -0.000220654 0.000343364 21 6 0.000220434 -0.000118685 0.000020668 22 6 -0.001378045 0.000760140 -0.000356258 23 6 -0.000028993 0.000388875 -0.000315663 24 6 0.000895222 0.000358604 0.000038089 25 8 0.001508464 -0.000356106 -0.000382639 26 1 0.000374816 0.000245467 -0.000528601 27 6 -0.000487573 -0.000169767 -0.000544181 28 6 0.000126861 0.000112892 -0.000107499 29 1 -0.000038285 -0.000246185 0.000051881 30 1 -0.000718180 -0.000378378 0.001098582 31 7 -0.000408459 -0.000216367 0.000612936 32 1 -0.000313119 -0.000091429 0.000036360 33 1 0.000122152 -0.000078424 0.000196019 34 1 0.000048076 -0.000200084 0.000033002 35 1 0.000047901 0.000308981 -0.000073307 36 1 0.000026721 0.000001293 0.000023695 37 1 0.000023734 -0.000011819 0.000021088 38 6 0.000050996 -0.000124116 -0.000318886 39 7 0.000074253 0.000272943 -0.000053527 40 7 -0.000072012 0.000035276 -0.000025874 41 1 0.000001707 0.000022135 0.000041333 42 1 0.000110016 0.000052451 0.000010143 43 1 -0.000062676 0.000022106 0.000014529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508464 RMS 0.000343588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765802 RMS 0.000515992 Search for a local minimum. Step number 39 out of a maximum of 233 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 36 37 38 39 DE= -1.83D-04 DEPred=-3.45D-04 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 2.5227D+00 1.1586D+00 Trust test= 5.30D-01 RLast= 3.86D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00249 0.00265 0.00310 0.00349 0.00540 Eigenvalues --- 0.00743 0.00898 0.01000 0.01108 0.01223 Eigenvalues --- 0.01299 0.01430 0.01456 0.01596 0.01806 Eigenvalues --- 0.01836 0.01932 0.01997 0.02078 0.02122 Eigenvalues --- 0.02148 0.02304 0.02327 0.02437 0.02539 Eigenvalues --- 0.02689 0.02731 0.03022 0.03133 0.03855 Eigenvalues --- 0.04458 0.04914 0.05257 0.05474 0.05488 Eigenvalues --- 0.05579 0.05683 0.06068 0.06355 0.08374 Eigenvalues --- 0.08628 0.09654 0.11942 0.13266 0.13851 Eigenvalues --- 0.14292 0.15018 0.15372 0.15748 0.15823 Eigenvalues --- 0.15953 0.15999 0.16013 0.16055 0.16077 Eigenvalues --- 0.16194 0.16260 0.16905 0.19094 0.20665 Eigenvalues --- 0.22041 0.22208 0.22379 0.22800 0.23567 Eigenvalues --- 0.23592 0.23797 0.24555 0.24775 0.24863 Eigenvalues --- 0.24974 0.25372 0.25638 0.26242 0.26856 Eigenvalues --- 0.27924 0.28542 0.29609 0.31827 0.33102 Eigenvalues --- 0.33225 0.33550 0.33606 0.33622 0.33850 Eigenvalues --- 0.33947 0.34384 0.34569 0.34942 0.35439 Eigenvalues --- 0.37323 0.37588 0.38080 0.38677 0.38854 Eigenvalues --- 0.38938 0.38944 0.39597 0.39962 0.40855 Eigenvalues --- 0.41468 0.42194 0.42511 0.43590 0.43917 Eigenvalues --- 0.44493 0.45233 0.46943 0.47732 0.48642 Eigenvalues --- 0.49232 0.49379 0.50429 0.53391 0.55775 Eigenvalues --- 0.56621 0.57182 0.57541 0.58536 0.61414 Eigenvalues --- 0.68934 0.76211 0.86026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 RFO step: Lambda=-2.63880536D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41262 0.42091 0.19896 -0.03249 Iteration 1 RMS(Cart)= 0.07608584 RMS(Int)= 0.00077645 Iteration 2 RMS(Cart)= 0.00384989 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00001059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86484 0.00014 0.00004 -0.00025 -0.00021 2.86463 R2 2.63208 -0.00023 0.00034 -0.00071 -0.00037 2.63171 R3 2.77592 0.00055 0.00039 0.00071 0.00110 2.77702 R4 2.03290 0.00034 0.00010 0.00024 0.00035 2.03324 R5 2.04728 -0.00001 0.00011 -0.00004 0.00007 2.04735 R6 2.04713 -0.00013 0.00018 -0.00054 -0.00036 2.04678 R7 2.05054 -0.00015 0.00016 -0.00035 -0.00019 2.05035 R8 1.79247 0.00002 0.00061 -0.00065 -0.00004 1.79243 R9 2.58491 0.00024 -0.00022 0.00032 0.00010 2.58501 R10 2.43410 -0.00021 0.00046 -0.00054 -0.00008 2.43402 R11 2.51092 0.00015 0.00051 -0.00004 0.00047 2.51139 R12 2.72384 0.00012 -0.00120 0.00080 -0.00040 2.72344 R13 2.58524 0.00023 -0.00015 0.00065 0.00050 2.58574 R14 2.58715 0.00008 -0.00018 -0.00053 -0.00072 2.58644 R15 2.02422 -0.00029 -0.00008 -0.00025 -0.00033 2.02389 R16 2.64229 -0.00056 0.00042 -0.00059 -0.00018 2.64211 R17 2.26937 0.00004 0.00062 -0.00042 0.00021 2.26957 R18 2.53791 0.00023 0.00129 -0.00051 0.00078 2.53869 R19 1.88095 0.00007 -0.00031 0.00057 0.00026 1.88120 R20 2.64827 -0.00034 -0.00013 -0.00091 -0.00104 2.64723 R21 2.57372 0.00016 0.00053 -0.00003 0.00050 2.57423 R22 2.60819 0.00011 0.00158 -0.00078 0.00080 2.60899 R23 2.63177 0.00000 -0.00030 -0.00057 -0.00086 2.63091 R24 2.61368 0.00005 -0.00087 0.00044 -0.00043 2.61325 R25 2.60727 0.00051 0.00134 -0.00022 0.00112 2.60839 R26 2.02836 -0.00001 -0.00011 0.00016 0.00005 2.02841 R27 2.61886 -0.00153 -0.00131 -0.00031 -0.00162 2.61724 R28 2.55670 -0.00119 0.00076 0.00058 0.00134 2.55804 R29 2.62524 -0.00017 -0.00105 0.00041 -0.00065 2.62459 R30 2.03059 -0.00002 -0.00017 0.00010 -0.00006 2.03053 R31 2.02769 0.00016 0.00005 0.00004 0.00009 2.02778 R32 2.66585 -0.00070 -0.00015 0.00166 0.00151 2.66736 R33 2.88601 -0.00026 -0.00064 -0.00023 -0.00087 2.88514 R34 2.04606 -0.00016 0.00100 -0.00074 0.00026 2.04632 R35 2.03741 0.00108 0.00048 0.00131 0.00179 2.03920 R36 2.73601 -0.00012 -0.00023 -0.00077 -0.00100 2.73501 R37 2.03821 0.00030 0.00041 0.00008 0.00049 2.03871 R38 2.04771 -0.00004 0.00025 -0.00028 -0.00003 2.04768 R39 1.88301 -0.00010 -0.00000 -0.00005 -0.00005 1.88296 R40 2.59648 -0.00011 0.00141 -0.00170 -0.00028 2.59619 R41 2.38925 -0.00021 -0.00046 -0.00018 -0.00065 2.38860 R42 2.62130 0.00011 0.00215 -0.00113 0.00101 2.62231 R43 1.89349 0.00002 -0.00003 0.00002 -0.00001 1.89349 R44 1.88624 0.00002 0.00035 -0.00015 0.00020 1.88645 R45 1.88352 0.00007 0.00044 -0.00017 0.00027 1.88379 A1 1.88391 -0.00006 0.00081 -0.00067 0.00015 1.88406 A2 1.95084 0.00067 -0.00085 0.00209 0.00123 1.95207 A3 1.92527 -0.00021 -0.00000 -0.00049 -0.00049 1.92477 A4 1.91755 -0.00031 -0.00046 -0.00012 -0.00058 1.91697 A5 1.94612 0.00007 0.00019 -0.00065 -0.00046 1.94566 A6 1.84096 -0.00015 0.00027 -0.00012 0.00015 1.84111 A7 1.91610 -0.00020 0.00032 -0.00171 -0.00140 1.91471 A8 1.91628 0.00006 -0.00065 0.00080 0.00015 1.91643 A9 1.93336 0.00004 0.00003 0.00039 0.00041 1.93377 A10 1.90368 0.00003 0.00022 -0.00022 -0.00000 1.90367 A11 1.89188 0.00000 0.00015 -0.00054 -0.00040 1.89148 A12 1.90211 0.00006 -0.00005 0.00129 0.00124 1.90335 A13 1.91139 0.00009 0.00050 -0.00029 0.00020 1.91159 A14 2.10749 -0.00001 -0.00014 0.00000 -0.00012 2.10737 A15 2.03409 0.00010 0.00013 0.00003 0.00016 2.03425 A16 2.12192 -0.00002 -0.00008 -0.00051 -0.00060 2.12132 A17 2.12713 -0.00008 -0.00003 0.00047 0.00046 2.12759 A18 2.10493 -0.00005 -0.00013 0.00020 0.00008 2.10501 A19 2.13830 -0.00011 -0.00008 -0.00047 -0.00055 2.13775 A20 2.03984 0.00016 0.00019 0.00032 0.00051 2.04034 A21 2.07608 0.00150 0.00039 0.00307 0.00351 2.07959 A22 2.08354 -0.00140 -0.00025 -0.00294 -0.00314 2.08040 A23 2.12035 -0.00010 -0.00002 -0.00028 -0.00025 2.12011 A24 2.04736 0.00024 0.00001 0.00037 0.00039 2.04775 A25 2.14739 0.00028 0.00010 0.00016 0.00025 2.14764 A26 2.08840 -0.00052 -0.00010 -0.00053 -0.00063 2.08777 A27 2.14997 -0.00018 0.00025 -0.00047 -0.00023 2.14974 A28 2.09540 0.00013 -0.00112 0.00098 -0.00016 2.09523 A29 2.03772 0.00006 0.00089 -0.00043 0.00047 2.03818 A30 2.06588 0.00017 -0.00199 0.00227 0.00028 2.06617 A31 2.11964 -0.00003 0.00004 -0.00026 -0.00018 2.11945 A32 2.08685 -0.00013 0.00095 -0.00133 -0.00037 2.08648 A33 2.06875 -0.00006 0.00052 -0.00053 0.00002 2.06877 A34 2.08776 0.00012 -0.00094 0.00133 0.00040 2.08816 A35 2.10580 0.00005 0.00166 -0.00187 -0.00023 2.10558 A36 2.08962 -0.00017 -0.00072 0.00055 -0.00017 2.08945 A37 2.10714 0.00000 0.00061 -0.00037 0.00024 2.10738 A38 2.06355 0.00036 -0.00022 0.00107 0.00084 2.06439 A39 2.11236 -0.00036 -0.00038 -0.00071 -0.00109 2.11127 A40 2.07215 0.00005 0.00078 0.00018 0.00096 2.07312 A41 2.07977 -0.00005 -0.00039 0.00010 -0.00029 2.07948 A42 2.13126 -0.00000 -0.00039 -0.00028 -0.00067 2.13059 A43 2.09339 0.00066 0.00055 0.00055 0.00111 2.09450 A44 1.99006 0.00141 0.00922 -0.00488 0.00434 1.99440 A45 2.19973 -0.00207 -0.00978 0.00433 -0.00545 2.19429 A46 2.11916 -0.00007 -0.00119 0.00034 -0.00085 2.11831 A47 2.08721 0.00002 0.00040 -0.00069 -0.00029 2.08692 A48 2.07680 0.00005 0.00079 0.00036 0.00115 2.07795 A49 2.07968 -0.00010 0.00096 -0.00092 0.00004 2.07972 A50 2.11277 -0.00055 -0.00336 0.00101 -0.00234 2.11043 A51 2.09068 0.00066 0.00236 -0.00006 0.00230 2.09299 A52 2.12834 -0.00577 -0.01047 -0.00609 -0.01656 2.11178 A53 1.93797 0.00013 -0.00387 0.00017 -0.00367 1.93430 A54 1.83450 -0.00017 0.00672 -0.00289 0.00382 1.83832 A55 1.94132 -0.00051 -0.00211 -0.00253 -0.00456 1.93676 A56 1.92059 0.00027 0.00089 -0.00071 0.00016 1.92075 A57 1.93618 0.00016 -0.00142 0.00460 0.00320 1.93938 A58 1.89007 0.00010 0.00021 0.00097 0.00118 1.89125 A59 1.97372 0.00008 0.00054 0.00020 0.00075 1.97447 A60 1.92523 0.00004 -0.00118 0.00247 0.00129 1.92652 A61 1.90810 -0.00024 -0.00169 -0.00144 -0.00314 1.90497 A62 1.88889 0.00002 0.00170 -0.00164 0.00008 1.88897 A63 1.88522 0.00003 -0.00010 0.00091 0.00081 1.88603 A64 1.87999 0.00008 0.00078 -0.00057 0.00021 1.88021 A65 2.02972 -0.00066 0.00043 -0.00214 -0.00171 2.02802 A66 2.10535 0.00118 0.00133 0.00060 0.00193 2.10728 A67 2.00545 -0.00036 -0.00110 0.00028 -0.00082 2.00464 A68 2.11711 0.00028 0.00148 -0.00118 0.00030 2.11741 A69 1.95570 -0.00011 -0.00123 0.00057 -0.00065 1.95504 A70 2.21028 -0.00016 -0.00026 0.00060 0.00034 2.21062 A71 1.95587 0.00001 0.00064 -0.00004 0.00059 1.95646 A72 2.00314 0.00006 -0.00132 0.00099 -0.00032 2.00281 A73 2.00182 0.00000 -0.00051 0.00038 -0.00013 2.00169 A74 1.95430 0.00001 0.00056 0.00009 0.00065 1.95495 D1 1.04845 -0.00002 0.00369 -0.00117 0.00252 1.05096 D2 3.14116 -0.00007 0.00375 -0.00201 0.00174 -3.14029 D3 -1.04037 0.00008 0.00329 0.00036 0.00365 -1.03672 D4 -3.12411 -0.00003 0.00313 -0.00048 0.00265 -3.12146 D5 -1.03140 -0.00008 0.00319 -0.00132 0.00187 -1.02953 D6 1.07026 0.00007 0.00273 0.00105 0.00378 1.07404 D7 -1.08175 0.00006 0.00293 0.00036 0.00329 -1.07846 D8 1.01096 0.00002 0.00299 -0.00049 0.00251 1.01347 D9 3.11262 0.00016 0.00253 0.00189 0.00442 3.11704 D10 -2.90867 0.00028 0.00208 0.00004 0.00212 -2.90655 D11 1.24324 -0.00032 0.00289 -0.00202 0.00087 1.24411 D12 -0.79139 0.00002 0.00274 -0.00141 0.00132 -0.79006 D13 -1.33884 -0.00012 -0.00694 -0.00195 -0.00889 -1.34773 D14 1.71797 -0.00015 -0.00335 -0.00383 -0.00718 1.71079 D15 0.75212 0.00003 -0.00678 -0.00152 -0.00829 0.74383 D16 -2.47425 -0.00000 -0.00318 -0.00340 -0.00659 -2.48084 D17 2.85173 -0.00014 -0.00664 -0.00242 -0.00906 2.84267 D18 -0.37464 -0.00017 -0.00304 -0.00431 -0.00736 -0.38200 D19 0.05900 -0.00007 -0.00153 0.00045 -0.00108 0.05791 D20 -3.09148 0.00009 -0.00019 0.00066 0.00047 -3.09101 D21 -0.01210 0.00015 -0.00061 0.00246 0.00186 -0.01025 D22 -3.13794 -0.00019 -0.00274 -0.00318 -0.00592 3.13932 D23 0.01134 0.00012 0.00086 0.00214 0.00300 0.01433 D24 -3.11306 -0.00001 0.00159 -0.00115 0.00044 -3.11262 D25 -3.12042 0.00015 -0.00252 0.00318 0.00066 -3.11976 D26 0.03837 0.00002 -0.00179 -0.00011 -0.00190 0.03647 D27 -0.02482 -0.00017 0.00099 -0.00379 -0.00280 -0.02762 D28 3.10150 0.00017 0.00304 0.00170 0.00474 3.10624 D29 3.10690 -0.00020 0.00438 -0.00484 -0.00046 3.10645 D30 -0.04996 0.00014 0.00643 0.00065 0.00708 -0.04288 D31 -2.97139 -0.00015 -0.00537 -0.00224 -0.00761 -2.97900 D32 0.18057 -0.00012 -0.00893 -0.00115 -0.01007 0.17050 D33 3.09195 -0.00016 0.00060 -0.00148 -0.00088 3.09107 D34 0.03700 -0.00006 -0.00306 0.00058 -0.00248 0.03452 D35 -0.06590 -0.00003 -0.00009 0.00162 0.00153 -0.06437 D36 -3.12085 0.00006 -0.00375 0.00368 -0.00007 -3.12092 D37 -3.12693 -0.00002 -0.00032 -0.00023 -0.00056 -3.12749 D38 0.02323 -0.00018 -0.00161 -0.00044 -0.00206 0.02117 D39 -0.07235 0.00003 0.00337 -0.00200 0.00137 -0.07097 D40 3.07781 -0.00013 0.00207 -0.00221 -0.00013 3.07768 D41 0.04170 0.00016 0.00818 0.00089 0.00907 0.05078 D42 3.02510 0.00024 0.00137 0.00572 0.00709 3.03219 D43 -3.08512 -0.00016 0.00618 -0.00440 0.00178 -3.08334 D44 -0.10173 -0.00008 -0.00063 0.00043 -0.00020 -0.10192 D45 0.12231 0.00001 -0.00262 -0.00092 -0.00355 0.11877 D46 -3.01956 -0.00004 -0.00353 -0.00073 -0.00426 -3.02381 D47 3.10385 0.00011 -0.00979 0.00429 -0.00549 3.09835 D48 -0.03803 0.00007 -0.01070 0.00449 -0.00620 -0.04423 D49 -0.16017 0.00002 0.00550 0.00060 0.00610 -0.15407 D50 2.99894 0.00004 0.00489 0.00147 0.00637 3.00531 D51 0.01392 0.00002 0.00008 0.00048 0.00056 0.01448 D52 3.13750 0.00002 0.00071 -0.00040 0.00030 3.13781 D53 -3.12739 0.00007 0.00098 0.00028 0.00126 -3.12613 D54 -0.00381 0.00006 0.00161 -0.00060 0.00101 -0.00280 D55 -3.13928 0.00002 -0.00138 0.00120 -0.00017 -3.13945 D56 0.00400 -0.00015 -0.00241 0.00226 -0.00016 0.00384 D57 0.00204 -0.00003 -0.00229 0.00140 -0.00089 0.00115 D58 -3.13787 -0.00019 -0.00332 0.00245 -0.00087 -3.13874 D59 3.12472 -0.00002 0.00127 -0.00148 -0.00021 3.12451 D60 -0.01621 -0.00002 -0.00009 0.00006 -0.00004 -0.01624 D61 0.00070 -0.00001 0.00065 -0.00061 0.00004 0.00074 D62 -3.14023 -0.00001 -0.00071 0.00093 0.00022 -3.14001 D63 0.00424 -0.00007 -0.00227 0.00103 -0.00123 0.00301 D64 3.13852 -0.00002 -0.00201 0.00215 0.00014 3.13866 D65 -3.13804 -0.00007 -0.00086 -0.00055 -0.00141 -3.13945 D66 -0.00375 -0.00001 -0.00061 0.00057 -0.00004 -0.00380 D67 0.00275 -0.00005 0.00072 -0.00098 -0.00026 0.00249 D68 -3.12772 0.00010 0.00353 -0.00442 -0.00088 -3.12861 D69 -3.14074 0.00014 0.00194 -0.00219 -0.00027 -3.14101 D70 0.01196 0.00029 0.00474 -0.00562 -0.00089 0.01108 D71 -3.08807 0.00083 0.08428 0.00648 0.09077 -2.99731 D72 0.05533 0.00065 0.08315 0.00762 0.09077 0.14610 D73 -0.00597 0.00010 0.00159 -0.00024 0.00134 -0.00462 D74 3.12465 -0.00005 -0.00124 0.00316 0.00193 3.12658 D75 -3.14029 0.00005 0.00134 -0.00135 -0.00001 -3.14031 D76 -0.00967 -0.00011 -0.00150 0.00205 0.00057 -0.00910 D77 -1.48091 0.00037 -0.05305 -0.00090 -0.05395 -1.53486 D78 2.72607 0.00008 -0.05601 0.00156 -0.05447 2.67160 D79 0.68440 0.00031 -0.05912 0.00334 -0.05576 0.62864 D80 3.13556 0.00001 0.01144 0.00108 0.01249 -3.13513 D81 1.01762 -0.00010 0.00970 0.00126 0.01094 1.02856 D82 -1.04658 -0.00007 0.01049 0.00136 0.01183 -1.03475 D83 -1.12393 0.00004 0.01790 -0.00280 0.01510 -1.10884 D84 3.04131 -0.00006 0.01615 -0.00261 0.01354 3.05485 D85 0.97711 -0.00004 0.01694 -0.00251 0.01443 0.99154 D86 0.96733 0.00045 0.01782 0.00089 0.01873 0.98606 D87 -1.15062 0.00034 0.01608 0.00107 0.01718 -1.13344 D88 3.06837 0.00037 0.01686 0.00117 0.01806 3.08643 D89 1.26016 -0.00006 0.00482 -0.01082 -0.00600 1.25416 D90 -1.30495 -0.00019 0.00395 -0.00855 -0.00460 -1.30955 D91 -2.88470 0.00006 0.00491 -0.00872 -0.00381 -2.88851 D92 0.83337 -0.00007 0.00404 -0.00645 -0.00241 0.83096 D93 -0.85388 0.00018 0.00667 -0.00977 -0.00309 -0.85698 D94 2.86419 0.00004 0.00581 -0.00750 -0.00169 2.86250 D95 -0.05462 0.00005 0.00412 -0.00323 0.00089 -0.05373 D96 3.07316 -0.00000 0.00375 -0.00383 -0.00008 3.07308 D97 -2.62723 0.00002 0.00281 -0.00024 0.00257 -2.62466 D98 0.50055 -0.00004 0.00244 -0.00084 0.00160 0.50215 D99 -3.03555 -0.00007 0.00215 -0.00320 -0.00105 -3.03659 D100 0.12200 -0.00000 0.00258 -0.00250 0.00009 0.12209 D101 0.67685 -0.00007 0.00907 -0.00864 0.00043 0.67727 D102 2.97618 0.00002 0.00804 -0.00710 0.00094 2.97712 D103 -2.47945 -0.00012 0.00869 -0.00930 -0.00061 -2.48007 D104 -0.18012 -0.00004 0.00767 -0.00776 -0.00009 -0.18022 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.313215 0.001800 NO RMS Displacement 0.076065 0.001200 NO Predicted change in Energy=-1.354986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.377056 -6.821048 1.903859 2 6 0 6.801166 -7.047568 3.341480 3 8 0 5.430473 -7.789179 1.578041 4 7 0 6.054512 -3.227292 1.040674 5 6 0 4.003213 -4.016470 2.008508 6 6 0 4.527028 -5.232707 2.120515 7 7 0 5.807764 -5.480730 1.706397 8 6 0 6.618751 -4.464081 1.193045 9 1 0 7.230956 -6.869544 1.251046 10 1 0 7.233295 -8.035821 3.443467 11 1 0 7.538594 -6.307607 3.627451 12 1 0 5.949722 -6.975928 4.010160 13 1 0 5.302654 -7.803981 0.638296 14 6 0 4.843892 -3.004619 1.419932 15 8 0 7.758652 -4.704478 0.901065 16 7 0 4.304512 -1.783901 1.266026 17 8 0 2.734006 -3.741259 2.439389 18 1 0 4.846379 -1.080434 0.816011 19 6 0 2.953719 -1.541300 1.546913 20 6 0 2.187339 -2.533990 2.124265 21 6 0 0.852494 -2.322653 2.417279 22 6 0 2.377575 -0.309016 1.250598 23 6 0 0.293217 -1.095989 2.121088 24 6 0 1.041426 -0.082527 1.536236 25 8 0 3.226631 0.580505 0.684706 26 1 0 0.579452 0.857545 1.303226 27 6 0 2.844300 1.924464 0.484822 28 6 0 2.144018 2.095198 -0.861070 29 1 0 3.767877 2.489669 0.497130 30 1 0 2.221543 2.273228 1.294137 31 7 0 1.737354 3.459603 -1.121284 32 1 0 1.268638 1.466664 -0.911549 33 1 0 2.816713 1.788262 -1.653174 34 1 0 2.468408 4.105181 -1.325345 35 1 0 3.977757 -6.061028 2.519538 36 1 0 0.284382 -3.114357 2.867405 37 1 0 -0.743555 -0.918916 2.340898 38 6 0 0.649615 4.002333 -0.481192 39 7 0 -0.060180 3.314107 0.306348 40 7 0 0.474748 5.342037 -0.797794 41 1 0 -0.868994 3.815317 0.620348 42 1 0 0.658541 5.573642 -1.751267 43 1 0 -0.381644 5.737669 -0.475625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515894 0.000000 3 O 1.392642 2.353403 0.000000 4 N 3.710015 4.521694 4.635623 0.000000 5 C 3.675832 4.335079 4.056564 2.401527 0.000000 6 C 2.447932 3.155341 2.765147 2.742437 1.328970 7 N 1.469537 2.472919 2.342597 2.362637 2.343444 8 C 2.473655 3.365034 3.551971 1.367929 2.776036 9 H 1.075947 2.141571 2.048021 3.833312 4.374026 10 H 2.139908 1.083411 2.605918 5.503171 5.352356 11 H 2.140926 1.083107 3.292311 4.287454 4.513226 12 H 2.154786 1.084998 2.616524 4.783420 4.068649 13 H 1.929286 3.181965 0.948513 4.655458 4.232171 14 C 4.141245 4.885561 4.822976 1.288030 1.441182 15 O 2.719241 3.516031 3.923530 2.259571 3.975312 16 N 5.484079 6.184414 6.117884 2.279618 2.372008 17 O 4.800386 5.318575 4.939485 3.639551 1.368315 18 H 6.039953 6.768004 6.777102 2.473673 3.279220 19 C 6.302570 6.952863 6.720958 3.565637 2.727815 20 C 5.998431 6.568211 6.199459 4.075520 2.347029 21 C 7.142825 7.652821 7.179493 5.456594 3.600436 22 C 7.670017 8.327546 8.085805 4.698964 4.118536 23 C 8.356829 8.903036 8.454886 6.237168 4.722918 24 C 8.603009 9.216578 8.868933 5.938532 4.946830 25 O 8.136001 8.833077 8.700953 4.756358 4.846412 26 H 9.640216 10.264259 9.918355 6.836016 5.997965 27 C 9.538240 10.213454 10.111295 6.095492 6.241746 28 C 10.250019 11.087859 10.698175 6.872954 7.003111 29 H 9.771190 10.404329 10.468396 6.181244 6.683524 30 H 10.017281 10.584980 10.565504 6.709070 6.576091 31 N 11.677762 12.488359 12.143335 8.247817 8.415544 32 H 10.134526 11.008599 10.449381 6.982047 6.787443 33 H 9.972399 10.903867 10.440300 6.549499 6.964956 34 H 12.045238 12.842735 12.596796 8.498432 8.912430 35 H 2.591009 3.101692 2.446080 3.811826 2.107610 36 H 7.196434 7.626492 7.070975 6.053438 3.921890 37 H 9.259010 9.771609 9.268284 7.296088 5.677775 38 C 12.475481 13.211915 12.889406 9.154041 9.041373 39 N 12.112449 12.792748 12.451805 8.984353 8.552536 40 N 13.786835 14.514113 14.234909 10.389761 10.387831 41 H 12.933867 13.573437 13.238761 9.884834 9.327501 42 H 14.131161 14.931941 14.574656 10.694292 10.830188 43 H 14.459023 15.153394 14.865190 11.139739 10.979122 6 7 8 9 10 6 C 0.000000 7 N 1.368683 0.000000 8 C 2.413772 1.398144 0.000000 9 H 3.278176 2.040006 2.482823 0.000000 10 H 4.114793 3.402652 4.266074 2.483327 0.000000 11 H 3.534939 2.714765 3.189206 2.461243 1.764591 12 H 2.938305 2.750108 3.833160 3.043942 1.758428 13 H 3.067575 2.606429 3.632463 2.228673 3.413225 14 C 2.357032 2.672496 2.309033 4.545794 5.925954 15 O 3.494207 2.248798 1.201007 2.255762 4.223464 16 N 3.560046 4.015001 3.541806 5.867543 7.239165 17 O 2.353939 3.607080 4.143319 5.605434 6.300399 18 H 4.364068 4.591258 3.838297 6.276086 7.808860 19 C 4.053493 4.867249 4.701099 6.839041 8.005653 20 C 3.571727 4.686722 4.922381 6.708026 7.581036 21 C 4.696668 5.918911 6.271697 7.919539 8.626005 22 C 5.442392 6.222585 5.937629 8.160627 9.385637 23 C 5.919256 7.057489 7.226181 9.067697 9.903264 24 C 6.246212 7.203299 7.100869 9.189952 10.258248 25 O 6.127481 6.666684 6.100224 8.476945 9.894705 26 H 7.303594 8.226270 8.050154 10.195741 11.311331 27 C 7.532076 8.069154 7.453963 9.857202 11.279367 28 C 8.262372 8.798273 8.201632 10.521624 12.127131 29 H 7.927597 8.315691 7.547610 10.007806 11.466296 30 H 7.895393 8.553058 8.045931 10.425275 11.662494 31 N 9.687508 10.222210 9.590043 11.937290 13.534662 32 H 8.043139 8.701929 8.259949 10.474656 12.034970 33 H 8.152295 8.548178 7.851640 10.142861 11.916146 34 H 10.164055 10.593981 9.848852 12.237820 13.887031 35 H 1.070996 2.084915 3.359267 3.584142 3.918160 36 H 4.800552 6.120082 6.689505 8.060331 8.534638 37 H 6.814426 8.008277 8.251624 10.009524 10.746912 38 C 10.348390 11.014559 10.493513 12.826239 14.271122 39 N 9.868218 10.664992 10.290508 12.560250 13.851251 40 N 11.694559 12.322512 11.741898 14.105559 15.576691 41 H 10.641161 11.496742 11.177779 13.422862 14.631013 42 H 12.113343 12.675530 12.039475 14.389003 15.982181 43 H 12.295697 12.997017 12.484618 14.828179 16.218989 11 12 13 14 15 11 H 0.000000 12 H 1.765682 0.000000 13 H 4.021643 3.531831 0.000000 14 C 4.800447 4.868618 4.884189 0.000000 15 O 3.170430 4.254196 3.963319 3.413879 0.000000 16 N 6.041484 6.098699 6.134468 1.343417 4.538066 17 O 5.575096 4.824027 5.132992 2.456329 5.342406 18 H 6.517327 6.795352 6.741354 2.016733 4.649974 19 C 6.933066 6.676736 6.750130 2.393779 5.788799 20 C 6.718310 6.119064 6.299690 2.788342 6.103013 21 C 7.877075 7.083218 7.281049 4.170257 7.461033 22 C 8.262483 8.051281 8.068798 3.657549 6.956884 23 C 9.051275 8.374863 8.502370 4.984288 8.381072 24 C 9.237856 8.816499 8.864830 4.796967 8.178447 25 O 8.642851 8.693306 8.637803 4.001150 6.965420 26 H 10.255295 9.875758 9.888013 5.754596 9.090585 27 C 9.983962 10.064226 10.035423 5.400801 8.262384 28 C 10.947849 10.977140 10.498516 6.204870 8.992487 29 H 10.070218 10.329538 10.408396 5.674202 8.236820 30 H 10.360798 10.335522 10.558103 5.894761 8.916416 31 N 12.312728 12.368350 11.944699 7.608845 10.343991 32 H 10.970604 10.835734 10.228400 6.181473 9.137223 33 H 10.757521 10.894959 10.170637 6.043603 8.550004 34 H 12.596155 12.781946 12.398265 7.983027 10.514450 35 H 3.737357 2.635839 2.886574 3.361691 4.330687 36 H 7.962293 6.950806 7.221119 4.785014 7.890481 37 H 9.964296 9.180076 9.319851 6.034724 9.417596 38 C 13.062689 12.991751 12.739430 8.384724 11.325087 39 N 12.702302 12.478861 12.348363 8.075660 11.215415 40 N 14.324626 14.311675 14.077955 9.678553 12.524929 41 H 13.498289 13.207449 13.156658 8.932408 12.128560 42 H 14.745502 14.787913 14.361010 10.057844 12.770520 43 H 14.988465 14.894430 14.728488 10.359872 13.311579 16 17 18 19 20 16 N 0.000000 17 O 2.770293 0.000000 18 H 0.995490 3.765298 0.000000 19 C 1.400855 2.384242 2.080572 0.000000 20 C 2.404502 1.362221 3.300735 1.380618 0.000000 21 C 3.678597 2.356485 4.478649 2.404828 1.382871 22 C 2.426646 3.649734 2.622774 1.392216 2.397914 23 C 4.158707 3.613339 4.736534 2.757943 2.378141 24 C 3.689908 4.131202 3.999026 2.405202 2.769217 25 O 2.662739 4.690335 2.323692 2.306500 3.585044 26 H 4.566694 5.204034 4.711667 3.383930 3.842124 27 C 4.061339 5.994407 3.625937 3.626504 4.795538 28 C 4.923381 6.730925 4.494441 4.436002 5.508492 29 H 4.375224 6.608005 3.743059 4.244244 5.512061 30 H 4.560686 6.143963 4.285490 3.892378 4.878487 31 N 6.307447 8.094698 5.833617 5.797228 6.830757 32 H 4.952225 6.363847 4.719364 4.234546 5.105429 33 H 4.847228 6.879791 4.294862 4.620098 5.774688 34 H 6.690872 8.706916 6.093501 6.353592 7.487149 35 H 4.468991 2.633376 5.335057 4.735251 3.975152 36 H 4.527249 2.564539 5.399712 3.368022 2.123754 37 H 5.233214 4.479816 5.796442 3.832442 3.353436 38 C 7.063395 8.534501 6.717893 6.336716 7.202535 39 N 6.779470 7.882610 6.606518 5.847869 6.523527 40 N 8.348978 9.904033 7.934964 7.682660 8.573400 41 H 7.650707 8.566934 7.528091 6.645675 7.205320 42 H 8.748177 10.422885 8.270770 8.171183 9.115408 43 H 9.031469 10.394935 8.688330 8.258250 9.043199 21 22 23 24 25 21 C 0.000000 22 C 2.782400 0.000000 23 C 1.380299 2.391992 0.000000 24 C 2.414559 1.384984 1.388875 0.000000 25 O 4.131183 1.353654 3.671341 2.437178 0.000000 26 H 3.380729 2.144034 2.137083 1.073056 2.732558 27 C 5.073429 2.406799 4.278846 2.895486 1.411508 28 C 5.650930 3.208417 4.743669 3.421297 2.419870 29 H 5.945156 3.214544 5.250471 3.889662 1.993248 30 H 4.925228 2.587321 3.969120 2.645916 2.060806 31 N 6.836585 4.498689 5.775113 4.482568 3.710627 32 H 5.060948 3.009595 4.088462 2.905730 2.677133 33 H 6.109531 3.608782 5.378846 4.101686 2.663154 34 H 7.611535 5.111641 6.607686 5.268949 4.127777 35 H 4.873723 6.103805 6.195661 6.732860 6.931145 36 H 1.073387 3.855575 2.151948 3.396634 5.203174 37 H 2.126895 3.361872 1.074508 2.129128 4.555614 38 C 6.960441 4.957083 5.735134 4.572703 4.439508 39 N 6.087862 4.467805 4.781957 3.776676 4.291720 40 N 8.320268 6.304844 7.071138 5.932513 5.695862 41 H 6.623229 5.286545 5.265347 4.436411 5.219415 42 H 8.931174 6.824364 7.720917 6.553360 6.120495 43 H 8.652213 6.866990 7.341474 6.320395 6.400184 26 27 28 29 30 26 H 0.000000 27 C 2.633940 0.000000 28 C 2.943438 1.526752 0.000000 29 H 3.671468 1.082868 2.153424 0.000000 30 H 2.168110 1.079099 2.163937 1.753059 0.000000 31 N 3.740280 2.482249 1.447304 2.771834 2.734261 32 H 2.398172 2.154563 1.078838 3.045835 2.534487 33 H 3.822548 2.142508 1.083585 2.453670 3.045663 34 H 4.585268 2.858938 2.088256 2.760419 3.206038 35 H 7.803496 8.318226 9.017490 8.789119 8.604983 36 H 4.278987 6.133482 6.670775 7.011281 5.937495 37 H 2.446002 4.939892 5.260757 5.947349 4.480770 38 C 3.616457 3.172911 2.452491 3.601226 2.934715 39 N 2.727195 3.224743 2.776165 3.920474 2.695443 40 N 4.953374 4.351975 3.651360 4.545056 4.104272 41 H 3.363441 4.169202 3.772485 4.824220 3.519012 42 H 5.619409 4.805636 3.885700 4.922819 4.755017 43 H 5.282389 5.086227 4.449172 5.358571 4.680918 31 32 33 34 35 31 N 0.000000 32 H 2.058031 0.000000 33 H 2.059443 1.746416 0.000000 34 H 0.996419 2.927874 2.365777 0.000000 35 H 10.436351 8.705046 8.964982 10.973289 0.000000 36 H 7.825454 6.019552 7.133303 8.629650 4.737605 37 H 6.108441 4.507585 5.996410 6.999971 6.983123 38 C 1.373845 2.645376 3.312396 2.007780 11.015995 39 N 2.300094 2.581100 3.800585 3.111588 10.444918 40 N 2.289624 3.957489 4.341174 2.404746 12.381666 41 H 3.154816 3.525953 4.781452 3.874015 11.164234 42 H 2.455580 4.236108 4.358490 2.369263 12.830531 43 H 3.177517 4.599451 5.216697 3.392615 12.929990 36 37 38 39 40 36 H 0.000000 37 H 2.480690 0.000000 38 C 7.873613 5.841559 0.000000 39 N 6.928412 4.746039 1.263995 0.000000 40 N 9.218488 7.108810 1.387668 2.370185 0.000000 41 H 7.375631 5.038749 1.885348 1.001991 2.479443 42 H 9.846495 7.801603 2.020441 3.139401 0.998264 43 H 9.485664 7.236982 2.018643 2.566802 0.996857 41 42 43 41 H 0.000000 42 H 3.324097 0.000000 43 H 2.265856 1.654131 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.898020 -0.347490 -0.331308 2 6 0 -6.578511 0.047049 0.964533 3 8 0 -6.223765 0.604417 -1.294228 4 7 0 -2.480523 -1.696808 0.182762 5 6 0 -2.393793 0.698857 0.039227 6 6 0 -3.708364 0.732315 -0.152984 7 7 0 -4.438277 -0.425159 -0.180781 8 6 0 -3.839757 -1.670846 0.030982 9 1 0 -6.208822 -1.333091 -0.630732 10 1 0 -7.651898 0.073987 0.819984 11 1 0 -6.343433 -0.674830 1.737029 12 1 0 -6.252099 1.030165 1.287271 13 1 0 -5.989065 0.279094 -2.153738 14 6 0 -1.798271 -0.604367 0.194036 15 8 0 -4.521620 -2.658940 0.064924 16 7 0 -0.464195 -0.645981 0.346612 17 8 0 -1.649211 1.845461 0.095655 18 1 0 -0.022096 -1.536011 0.404882 19 6 0 0.320424 0.509054 0.234091 20 6 0 -0.291112 1.739722 0.101478 21 6 0 0.456708 2.897865 -0.007175 22 6 0 1.710092 0.427730 0.255907 23 6 0 1.833623 2.804673 0.018197 24 6 0 2.473041 1.578407 0.146213 25 8 0 2.191840 -0.830533 0.386572 26 1 0 3.545068 1.531543 0.149410 27 6 0 3.567750 -1.063764 0.598306 28 6 0 4.311071 -1.170673 -0.730986 29 1 0 3.619939 -2.005851 1.129673 30 1 0 3.997718 -0.296558 1.223587 31 7 0 5.728014 -1.418802 -0.571637 32 1 0 4.189433 -0.264362 -1.303433 33 1 0 3.890321 -1.984963 -1.308964 34 1 0 5.982664 -2.330442 -0.260322 35 1 0 -4.244318 1.646981 -0.305211 36 1 0 -0.049111 3.839260 -0.107587 37 1 0 2.427136 3.696235 -0.067992 38 6 0 6.576274 -0.414421 -0.172732 39 7 0 6.158445 0.764335 0.010664 40 7 0 7.874788 -0.870264 0.005291 41 1 0 6.905607 1.403198 0.204542 42 1 0 8.178634 -1.540542 -0.669199 43 1 0 8.551671 -0.152964 0.150326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6578275 0.0796692 0.0727041 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.5843754046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.004422 0.000048 -0.000187 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64799277 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0014 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 0.000226056 -0.000055579 0.000259685 2 6 0.000216631 0.000010275 0.000157695 3 8 -0.000000765 0.000136317 0.000029466 4 7 -0.000179151 0.000104825 0.000171345 5 6 0.000093692 -0.000183123 0.000069647 6 6 -0.000154316 0.000113048 0.000058551 7 7 -0.000311882 0.000133273 -0.000385946 8 6 -0.000041803 -0.000321367 -0.000017913 9 1 0.000075653 -0.000009285 -0.000152921 10 1 0.000004613 0.000010233 -0.000042551 11 1 0.000001643 -0.000052127 0.000013442 12 1 0.000020373 -0.000065985 -0.000090690 13 1 -0.000027704 -0.000034079 -0.000025971 14 6 0.000194053 0.000296207 -0.000212869 15 8 -0.000047491 -0.000100245 0.000225889 16 7 0.000051714 -0.000259644 -0.000302208 17 8 -0.000123278 0.000144228 -0.000091579 18 1 0.000009515 0.000100738 0.000210404 19 6 0.000134633 -0.000037921 0.000047143 20 6 0.000073534 -0.000091254 0.000042759 21 6 -0.000101374 -0.000009016 0.000074335 22 6 -0.000255359 0.000528056 -0.000075998 23 6 0.000131230 -0.000052944 -0.000063364 24 6 0.000030788 0.000093629 -0.000060945 25 8 0.000174711 -0.000122086 0.000138094 26 1 -0.000076756 -0.000005948 0.000062371 27 6 -0.000057224 -0.000163353 -0.000198262 28 6 0.000068147 0.000034634 -0.000015844 29 1 -0.000000180 -0.000236404 -0.000064230 30 1 -0.000088737 -0.000070325 0.000263917 31 7 -0.000185962 0.000084422 0.000239514 32 1 -0.000017416 -0.000023986 -0.000038536 33 1 -0.000017504 -0.000027917 0.000035288 34 1 0.000014658 -0.000094853 -0.000073719 35 1 0.000021217 0.000133541 -0.000028828 36 1 0.000016561 -0.000003896 0.000005060 37 1 0.000016004 0.000021342 -0.000003890 38 6 0.000306830 0.000458862 -0.000442609 39 7 -0.000151239 -0.000076783 0.000111333 40 7 -0.000129723 -0.000331718 0.000105070 41 1 0.000006810 -0.000001023 0.000030406 42 1 0.000027449 0.000044075 0.000122860 43 1 0.000051352 -0.000016846 -0.000085402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528056 RMS 0.000149049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625290 RMS 0.000117664 Search for a local minimum. Step number 40 out of a maximum of 233 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 36 37 38 39 40 DE= -1.38D-04 DEPred=-1.35D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.5227D+00 5.1226D-01 Trust test= 1.02D+00 RLast= 1.71D-01 DXMaxT set to 1.50D+00 ITU= 1 1 -1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00265 0.00268 0.00311 0.00344 0.00541 Eigenvalues --- 0.00749 0.00882 0.01009 0.01101 0.01235 Eigenvalues --- 0.01295 0.01436 0.01460 0.01596 0.01809 Eigenvalues --- 0.01835 0.01931 0.01991 0.02077 0.02125 Eigenvalues --- 0.02152 0.02307 0.02328 0.02441 0.02542 Eigenvalues --- 0.02688 0.02734 0.03036 0.03129 0.03962 Eigenvalues --- 0.04450 0.04919 0.05304 0.05470 0.05506 Eigenvalues --- 0.05571 0.05692 0.06061 0.06423 0.08377 Eigenvalues --- 0.08634 0.09647 0.11930 0.13317 0.14007 Eigenvalues --- 0.14383 0.15115 0.15294 0.15741 0.15818 Eigenvalues --- 0.15962 0.15996 0.16016 0.16062 0.16073 Eigenvalues --- 0.16169 0.16257 0.16908 0.19055 0.20518 Eigenvalues --- 0.21897 0.22189 0.22481 0.22877 0.23570 Eigenvalues --- 0.23706 0.23888 0.24565 0.24815 0.24849 Eigenvalues --- 0.24983 0.25379 0.25668 0.26048 0.26410 Eigenvalues --- 0.27936 0.28607 0.29681 0.31759 0.33082 Eigenvalues --- 0.33294 0.33550 0.33608 0.33620 0.33837 Eigenvalues --- 0.33922 0.34343 0.34762 0.35006 0.35381 Eigenvalues --- 0.37040 0.37360 0.38053 0.38725 0.38877 Eigenvalues --- 0.38937 0.38950 0.39549 0.40099 0.40935 Eigenvalues --- 0.41577 0.42085 0.42517 0.43723 0.43996 Eigenvalues --- 0.44447 0.45118 0.46942 0.47382 0.48115 Eigenvalues --- 0.48952 0.49412 0.50045 0.52073 0.55735 Eigenvalues --- 0.56626 0.56983 0.57507 0.58478 0.61262 Eigenvalues --- 0.68728 0.76297 0.85864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 RFO step: Lambda=-3.18740906D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11641 -0.22960 0.15919 0.20918 -0.25518 Iteration 1 RMS(Cart)= 0.01390717 RMS(Int)= 0.00005350 Iteration 2 RMS(Cart)= 0.00009426 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86463 0.00012 -0.00005 -0.00018 -0.00022 2.86440 R2 2.63171 -0.00005 0.00016 -0.00049 -0.00033 2.63139 R3 2.77702 0.00027 0.00007 0.00089 0.00096 2.77798 R4 2.03324 0.00015 -0.00003 0.00033 0.00030 2.03354 R5 2.04735 -0.00001 0.00002 0.00002 0.00003 2.04739 R6 2.04678 -0.00003 0.00033 -0.00053 -0.00020 2.04658 R7 2.05035 -0.00008 0.00030 -0.00030 -0.00000 2.05035 R8 1.79243 0.00003 0.00059 -0.00064 -0.00006 1.79237 R9 2.58501 0.00013 -0.00000 0.00002 0.00001 2.58502 R10 2.43402 -0.00017 0.00024 -0.00029 -0.00005 2.43397 R11 2.51139 -0.00005 0.00014 -0.00006 0.00008 2.51147 R12 2.72344 0.00015 -0.00040 0.00061 0.00021 2.72364 R13 2.58574 0.00008 -0.00033 0.00059 0.00025 2.58599 R14 2.58644 0.00012 0.00033 -0.00027 0.00006 2.58649 R15 2.02389 -0.00012 0.00013 -0.00030 -0.00017 2.02372 R16 2.64211 -0.00036 -0.00019 -0.00051 -0.00069 2.64142 R17 2.26957 -0.00008 0.00039 -0.00021 0.00018 2.26975 R18 2.53869 -0.00011 0.00049 -0.00075 -0.00026 2.53843 R19 1.88120 -0.00002 -0.00043 0.00044 0.00002 1.88122 R20 2.64723 0.00009 0.00051 -0.00056 -0.00005 2.64719 R21 2.57423 -0.00015 -0.00016 -0.00008 -0.00023 2.57399 R22 2.60899 -0.00005 0.00089 -0.00102 -0.00013 2.60886 R23 2.63091 0.00009 0.00030 -0.00029 0.00000 2.63091 R24 2.61325 0.00004 -0.00035 0.00044 0.00009 2.61334 R25 2.60839 0.00002 0.00044 -0.00040 0.00004 2.60842 R26 2.02841 -0.00000 -0.00011 0.00014 0.00003 2.02844 R27 2.61724 -0.00004 -0.00032 0.00005 -0.00026 2.61698 R28 2.55804 -0.00041 -0.00048 0.00016 -0.00032 2.55771 R29 2.62459 -0.00001 -0.00046 0.00043 -0.00003 2.62457 R30 2.03053 -0.00001 -0.00011 0.00011 0.00000 2.03053 R31 2.02778 0.00001 0.00004 0.00001 0.00005 2.02783 R32 2.66736 -0.00035 -0.00047 0.00045 -0.00002 2.66734 R33 2.88514 0.00003 -0.00003 -0.00021 -0.00023 2.88491 R34 2.04632 -0.00012 0.00053 -0.00089 -0.00036 2.04596 R35 2.03920 0.00023 -0.00074 0.00126 0.00052 2.03972 R36 2.73501 0.00008 0.00086 -0.00096 -0.00010 2.73491 R37 2.03871 0.00003 0.00013 -0.00012 0.00001 2.03872 R38 2.04768 -0.00003 0.00014 -0.00020 -0.00006 2.04762 R39 1.88296 -0.00004 0.00012 -0.00013 -0.00001 1.88295 R40 2.59619 -0.00013 0.00180 -0.00223 -0.00043 2.59576 R41 2.38860 0.00021 0.00019 -0.00014 0.00006 2.38866 R42 2.62231 -0.00032 0.00049 -0.00092 -0.00043 2.62188 R43 1.89349 0.00000 0.00005 -0.00005 0.00000 1.89349 R44 1.88645 -0.00010 0.00007 -0.00012 -0.00005 1.88640 R45 1.88379 -0.00008 0.00014 -0.00017 -0.00003 1.88376 A1 1.88406 -0.00003 0.00031 0.00031 0.00062 1.88467 A2 1.95207 0.00037 -0.00148 0.00157 0.00008 1.95216 A3 1.92477 -0.00011 0.00062 -0.00077 -0.00014 1.92463 A4 1.91697 -0.00018 -0.00020 -0.00082 -0.00102 1.91595 A5 1.94566 0.00007 0.00041 -0.00050 -0.00008 1.94558 A6 1.84111 -0.00011 0.00031 0.00020 0.00051 1.84162 A7 1.91471 -0.00007 0.00121 -0.00131 -0.00009 1.91461 A8 1.91643 0.00008 -0.00065 0.00037 -0.00028 1.91615 A9 1.93377 -0.00006 -0.00096 0.00029 -0.00068 1.93309 A10 1.90367 -0.00001 0.00028 -0.00020 0.00008 1.90375 A11 1.89148 0.00003 0.00082 -0.00051 0.00031 1.89179 A12 1.90335 0.00003 -0.00068 0.00136 0.00068 1.90403 A13 1.91159 0.00007 0.00017 -0.00005 0.00012 1.91171 A14 2.10737 -0.00002 -0.00006 -0.00017 -0.00025 2.10712 A15 2.03425 0.00006 0.00001 0.00023 0.00024 2.03449 A16 2.12132 -0.00003 0.00009 -0.00057 -0.00048 2.12084 A17 2.12759 -0.00003 -0.00009 0.00034 0.00025 2.12783 A18 2.10501 -0.00005 -0.00025 0.00001 -0.00024 2.10477 A19 2.13775 -0.00003 0.00054 -0.00033 0.00020 2.13795 A20 2.04034 0.00008 -0.00031 0.00035 0.00003 2.04037 A21 2.07959 0.00063 -0.00134 0.00353 0.00209 2.08168 A22 2.08040 -0.00060 0.00080 -0.00326 -0.00257 2.07783 A23 2.12011 -0.00003 0.00021 -0.00038 -0.00026 2.11984 A24 2.04775 0.00013 -0.00023 0.00060 0.00038 2.04813 A25 2.14764 0.00012 0.00008 0.00018 0.00026 2.14790 A26 2.08777 -0.00025 0.00014 -0.00078 -0.00064 2.08713 A27 2.14974 -0.00009 0.00016 -0.00044 -0.00030 2.14945 A28 2.09523 0.00013 -0.00053 0.00082 0.00029 2.09552 A29 2.03818 -0.00004 0.00037 -0.00036 0.00002 2.03820 A30 2.06617 0.00006 -0.00110 0.00216 0.00103 2.06720 A31 2.11945 0.00001 0.00035 0.00005 0.00037 2.11983 A32 2.08648 -0.00005 0.00084 -0.00067 0.00014 2.08663 A33 2.06877 0.00005 0.00060 -0.00026 0.00033 2.06910 A34 2.08816 0.00005 -0.00085 0.00107 0.00022 2.08838 A35 2.10558 -0.00002 0.00142 -0.00169 -0.00027 2.10530 A36 2.08945 -0.00003 -0.00057 0.00062 0.00005 2.08950 A37 2.10738 -0.00002 0.00049 -0.00024 0.00025 2.10763 A38 2.06439 0.00003 -0.00066 0.00072 0.00006 2.06445 A39 2.11127 -0.00001 0.00018 -0.00049 -0.00030 2.11097 A40 2.07312 -0.00003 0.00018 -0.00013 0.00005 2.07316 A41 2.07948 0.00000 -0.00024 0.00022 -0.00002 2.07945 A42 2.13059 0.00003 0.00006 -0.00008 -0.00002 2.13057 A43 2.09450 0.00010 0.00005 0.00037 0.00042 2.09492 A44 1.99440 -0.00040 0.00518 -0.00655 -0.00136 1.99303 A45 2.19429 0.00031 -0.00524 0.00617 0.00094 2.19522 A46 2.11831 0.00011 -0.00046 0.00077 0.00032 2.11862 A47 2.08692 -0.00003 0.00048 -0.00076 -0.00028 2.08664 A48 2.07795 -0.00008 -0.00003 -0.00001 -0.00004 2.07791 A49 2.07972 -0.00013 0.00062 -0.00115 -0.00054 2.07919 A50 2.11043 0.00016 -0.00176 0.00231 0.00055 2.11098 A51 2.09299 -0.00003 0.00113 -0.00114 -0.00002 2.09297 A52 2.11178 -0.00023 0.00219 -0.00407 -0.00187 2.10991 A53 1.93430 0.00022 -0.00017 0.00096 0.00081 1.93511 A54 1.83832 -0.00021 0.00171 -0.00350 -0.00180 1.83652 A55 1.93676 -0.00014 0.00111 -0.00205 -0.00090 1.93585 A56 1.92075 -0.00003 0.00091 -0.00111 -0.00022 1.92053 A57 1.93938 0.00009 -0.00318 0.00442 0.00125 1.94063 A58 1.89125 0.00006 -0.00014 0.00084 0.00070 1.89195 A59 1.97447 0.00003 0.00037 -0.00087 -0.00049 1.97397 A60 1.92652 0.00003 -0.00132 0.00189 0.00057 1.92709 A61 1.90497 -0.00005 0.00022 -0.00048 -0.00026 1.90470 A62 1.88897 0.00001 0.00148 -0.00122 0.00026 1.88923 A63 1.88603 -0.00001 -0.00120 0.00130 0.00010 1.88613 A64 1.88021 -0.00001 0.00045 -0.00062 -0.00017 1.88003 A65 2.02802 -0.00017 0.00023 -0.00072 -0.00049 2.02753 A66 2.10728 0.00020 0.00032 -0.00010 0.00022 2.10750 A67 2.00464 0.00001 -0.00077 0.00090 0.00013 2.00477 A68 2.11741 -0.00004 0.00139 -0.00160 -0.00021 2.11720 A69 1.95504 0.00017 -0.00067 0.00111 0.00044 1.95548 A70 2.21062 -0.00013 -0.00074 0.00050 -0.00023 2.21039 A71 1.95646 0.00003 0.00027 0.00002 0.00028 1.95675 A72 2.00281 0.00008 -0.00086 0.00147 0.00060 2.00342 A73 2.00169 0.00003 -0.00013 0.00044 0.00032 2.00201 A74 1.95495 -0.00005 0.00022 -0.00007 0.00015 1.95510 D1 1.05096 0.00000 -0.00093 0.00313 0.00220 1.05316 D2 -3.14029 -0.00000 -0.00023 0.00229 0.00206 -3.13823 D3 -1.03672 0.00005 -0.00212 0.00441 0.00229 -1.03443 D4 -3.12146 -0.00002 -0.00189 0.00328 0.00139 -3.12007 D5 -1.02953 -0.00002 -0.00119 0.00245 0.00126 -1.02827 D6 1.07404 0.00003 -0.00308 0.00457 0.00149 1.07552 D7 -1.07846 0.00001 -0.00202 0.00401 0.00199 -1.07647 D8 1.01347 0.00000 -0.00132 0.00317 0.00186 1.01533 D9 3.11704 0.00006 -0.00321 0.00530 0.00209 3.11913 D10 -2.90655 0.00015 -0.00069 0.00483 0.00414 -2.90241 D11 1.24411 -0.00017 0.00105 0.00322 0.00427 1.24838 D12 -0.79006 0.00003 0.00054 0.00378 0.00432 -0.78575 D13 -1.34773 -0.00009 -0.00652 -0.01095 -0.01748 -1.36520 D14 1.71079 -0.00014 -0.01442 -0.01257 -0.02699 1.68380 D15 0.74383 -0.00001 -0.00722 -0.01010 -0.01733 0.72650 D16 -2.48084 -0.00006 -0.01512 -0.01173 -0.02684 -2.50769 D17 2.84267 -0.00009 -0.00666 -0.01101 -0.01767 2.82500 D18 -0.38200 -0.00014 -0.01456 -0.01263 -0.02718 -0.40918 D19 0.05791 -0.00004 0.00367 0.00079 0.00447 0.06238 D20 -3.09101 0.00009 0.00365 0.00122 0.00488 -3.08612 D21 -0.01025 0.00006 -0.00148 0.00198 0.00049 -0.00976 D22 3.13932 0.00001 -0.00053 -0.00110 -0.00163 3.13770 D23 0.01433 -0.00002 -0.00167 0.00076 -0.00090 0.01343 D24 -3.11262 -0.00002 0.00036 -0.00068 -0.00030 -3.11292 D25 -3.11976 0.00000 -0.00329 0.00146 -0.00183 -3.12158 D26 0.03647 0.00000 -0.00126 0.00002 -0.00123 0.03525 D27 -0.02762 -0.00002 0.00039 -0.00278 -0.00240 -0.03001 D28 3.10624 0.00002 -0.00054 0.00020 -0.00034 3.10590 D29 3.10645 -0.00005 0.00201 -0.00349 -0.00147 3.10498 D30 -0.04288 -0.00000 0.00108 -0.00051 0.00058 -0.04230 D31 -2.97900 -0.00005 -0.00272 -0.00293 -0.00564 -2.98464 D32 0.17050 -0.00003 -0.00442 -0.00219 -0.00662 0.16388 D33 3.09107 -0.00005 -0.00399 0.00009 -0.00387 3.08720 D34 0.03452 0.00003 0.00410 0.00189 0.00599 0.04050 D35 -0.06437 -0.00004 -0.00591 0.00145 -0.00444 -0.06881 D36 -3.12092 0.00004 0.00217 0.00325 0.00542 -3.11550 D37 -3.12749 0.00002 0.00310 -0.00127 0.00186 -3.12563 D38 0.02117 -0.00011 0.00312 -0.00169 0.00146 0.02262 D39 -0.07097 -0.00000 -0.00501 -0.00275 -0.00776 -0.07873 D40 3.07768 -0.00013 -0.00499 -0.00316 -0.00816 3.06952 D41 0.05078 -0.00005 0.00108 -0.00511 -0.00403 0.04675 D42 3.03219 0.00008 0.00155 0.00594 0.00749 3.03968 D43 -3.08334 -0.00009 0.00197 -0.00799 -0.00601 -3.08935 D44 -0.10192 0.00004 0.00245 0.00306 0.00551 -0.09641 D45 0.11877 -0.00002 -0.00270 -0.00290 -0.00559 0.11318 D46 -3.02381 -0.00004 -0.00354 -0.00236 -0.00590 -3.02971 D47 3.09835 0.00012 -0.00241 0.00854 0.00613 3.10449 D48 -0.04423 0.00011 -0.00325 0.00908 0.00583 -0.03840 D49 -0.15407 0.00004 0.00421 0.00238 0.00660 -0.14747 D50 3.00531 0.00005 0.00323 0.00305 0.00629 3.01160 D51 0.01448 -0.00001 -0.00083 0.00011 -0.00071 0.01377 D52 3.13781 -0.00003 0.00017 -0.00056 -0.00039 3.13742 D53 -3.12613 0.00000 0.00001 -0.00042 -0.00041 -3.12654 D54 -0.00280 -0.00001 0.00100 -0.00109 -0.00009 -0.00289 D55 -3.13945 0.00003 -0.00080 0.00102 0.00022 -3.13923 D56 0.00384 0.00006 -0.00233 0.00374 0.00140 0.00524 D57 0.00115 0.00002 -0.00164 0.00156 -0.00008 0.00107 D58 -3.13874 0.00005 -0.00317 0.00428 0.00110 -3.13764 D59 3.12451 -0.00001 0.00134 -0.00064 0.00070 3.12520 D60 -0.01624 -0.00001 0.00026 0.00026 0.00051 -0.01573 D61 0.00074 0.00001 0.00036 0.00002 0.00038 0.00112 D62 -3.14001 0.00001 -0.00073 0.00092 0.00019 -3.13981 D63 0.00301 -0.00000 -0.00110 0.00059 -0.00051 0.00251 D64 3.13866 0.00001 -0.00152 0.00117 -0.00035 3.13831 D65 -3.13945 -0.00001 0.00002 -0.00034 -0.00032 -3.13977 D66 -0.00380 0.00000 -0.00041 0.00025 -0.00016 -0.00396 D67 0.00249 -0.00001 0.00092 -0.00096 -0.00005 0.00244 D68 -3.12861 -0.00001 0.00317 -0.00299 0.00018 -3.12843 D69 -3.14101 -0.00005 0.00267 -0.00403 -0.00138 3.14080 D70 0.01108 -0.00005 0.00491 -0.00606 -0.00115 0.00993 D71 -2.99731 0.00000 0.00941 -0.01394 -0.00453 -3.00184 D72 0.14610 0.00003 0.00776 -0.01103 -0.00327 0.14283 D73 -0.00462 0.00000 0.00046 -0.00012 0.00035 -0.00428 D74 3.12658 0.00001 -0.00178 0.00191 0.00013 3.12671 D75 -3.14031 -0.00000 0.00089 -0.00069 0.00019 -3.14012 D76 -0.00910 -0.00000 -0.00136 0.00133 -0.00003 -0.00913 D77 -1.53486 -0.00003 0.01396 -0.00757 0.00638 -1.52847 D78 2.67160 0.00001 0.01197 -0.00469 0.00728 2.67888 D79 0.62864 0.00014 0.01057 -0.00265 0.00792 0.63657 D80 -3.13513 0.00011 0.00113 0.00673 0.00785 -3.12728 D81 1.02856 0.00006 -0.00009 0.00754 0.00744 1.03599 D82 -1.03475 0.00008 0.00001 0.00747 0.00747 -1.02729 D83 -1.10884 -0.00003 0.00365 0.00234 0.00600 -1.10284 D84 3.05485 -0.00009 0.00243 0.00315 0.00558 3.06043 D85 0.99154 -0.00006 0.00253 0.00309 0.00562 0.99716 D86 0.98606 0.00008 0.00201 0.00551 0.00754 0.99359 D87 -1.13344 0.00002 0.00079 0.00632 0.00712 -1.12632 D88 3.08643 0.00005 0.00089 0.00626 0.00716 3.09359 D89 1.25416 -0.00002 0.00372 -0.00295 0.00077 1.25493 D90 -1.30955 -0.00009 0.00437 -0.00338 0.00099 -1.30856 D91 -2.88851 0.00005 0.00336 -0.00200 0.00136 -2.88715 D92 0.83096 -0.00002 0.00401 -0.00243 0.00158 0.83254 D93 -0.85698 0.00004 0.00404 -0.00269 0.00135 -0.85563 D94 2.86250 -0.00004 0.00469 -0.00312 0.00157 2.86406 D95 -0.05373 -0.00003 0.00152 -0.00144 0.00008 -0.05364 D96 3.07308 -0.00003 0.00022 -0.00025 -0.00003 3.07306 D97 -2.62466 -0.00005 0.00186 -0.00137 0.00049 -2.62417 D98 0.50215 -0.00004 0.00056 -0.00018 0.00038 0.50253 D99 -3.03659 -0.00002 0.00144 -0.00230 -0.00086 -3.03746 D100 0.12209 -0.00003 0.00294 -0.00368 -0.00074 0.12134 D101 0.67727 -0.00007 0.00537 -0.00861 -0.00324 0.67403 D102 2.97712 -0.00003 0.00469 -0.00675 -0.00206 2.97506 D103 -2.48007 -0.00007 0.00401 -0.00736 -0.00335 -2.48342 D104 -0.18022 -0.00003 0.00332 -0.00550 -0.00218 -0.18239 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.055805 0.001800 NO RMS Displacement 0.013898 0.001200 NO Predicted change in Energy=-1.574422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.378869 -6.821337 1.906177 2 6 0 6.822550 -7.033901 3.339895 3 8 0 5.429355 -7.793195 1.601400 4 7 0 6.051867 -3.228401 1.044761 5 6 0 3.996360 -4.021903 1.999757 6 6 0 4.521210 -5.237602 2.113264 7 7 0 5.803930 -5.483578 1.703993 8 6 0 6.617346 -4.464131 1.201135 9 1 0 7.224222 -6.874689 1.242451 10 1 0 7.259365 -8.019821 3.444649 11 1 0 7.561127 -6.289065 3.609371 12 1 0 5.979253 -6.959238 4.018490 13 1 0 5.291891 -7.819075 0.663288 14 6 0 4.838352 -3.008182 1.416030 15 8 0 7.761021 -4.701610 0.921399 16 7 0 4.297818 -1.788353 1.260318 17 8 0 2.724185 -3.749526 2.424054 18 1 0 4.841938 -1.081564 0.818275 19 6 0 2.946882 -1.546164 1.540753 20 6 0 2.179234 -2.540431 2.113527 21 6 0 0.844316 -2.328724 2.406161 22 6 0 2.372059 -0.312238 1.248729 23 6 0 0.286507 -1.100444 2.113830 24 6 0 1.036009 -0.085224 1.533736 25 8 0 3.223287 0.576939 0.685973 26 1 0 0.574878 0.856068 1.303879 27 6 0 2.839852 1.920587 0.486207 28 6 0 2.135155 2.091162 -0.857261 29 1 0 3.764181 2.484268 0.494489 30 1 0 2.220720 2.269485 1.298608 31 7 0 1.737116 3.457527 -1.120227 32 1 0 1.255359 1.468408 -0.902452 33 1 0 2.802692 1.776953 -1.650835 34 1 0 2.472121 4.096692 -1.330163 35 1 0 3.971410 -6.066954 2.509162 36 1 0 0.274963 -3.121495 2.852869 37 1 0 -0.750378 -0.923491 2.333208 38 6 0 0.656954 4.010631 -0.476678 39 7 0 -0.053687 3.330427 0.317090 40 7 0 0.490010 5.350247 -0.796904 41 1 0 -0.856838 3.838702 0.634257 42 1 0 0.673106 5.578372 -1.751324 43 1 0 -0.362570 5.752871 -0.473342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515777 0.000000 3 O 1.392470 2.353695 0.000000 4 N 3.709199 4.510368 4.640551 0.000000 5 C 3.677218 4.342286 4.053986 2.401410 0.000000 6 C 2.449897 3.166619 2.760034 2.742534 1.329013 7 N 1.470045 2.473310 2.342043 2.362600 2.343348 8 C 2.471918 3.349645 3.557274 1.367935 2.775415 9 H 1.076105 2.141485 2.047937 3.835220 4.373899 10 H 2.139751 1.083430 2.607271 5.493198 5.358942 11 H 2.140541 1.083003 3.292234 4.268811 4.520890 12 H 2.154199 1.084996 2.615377 4.771528 4.078613 13 H 1.929191 3.181766 0.948483 4.668766 4.228837 14 C 4.141689 4.883104 4.824935 1.288004 1.441291 15 O 2.715396 3.488471 3.931535 2.259817 3.974611 16 N 5.484417 6.181802 6.120036 2.279669 2.372002 17 O 4.802180 5.331273 4.934162 3.639710 1.368447 18 H 6.040751 6.761043 6.782649 2.474698 3.279709 19 C 6.303929 6.955068 6.722481 3.566071 2.727888 20 C 6.000507 6.576901 6.198152 4.075886 2.347264 21 C 7.145966 7.664844 7.178486 5.457235 3.601028 22 C 7.671710 8.328301 8.089261 4.699638 4.118739 23 C 8.359941 8.912295 8.456027 6.237827 4.723447 24 C 8.605817 9.221192 8.872367 5.939486 4.947555 25 O 8.135176 8.827393 8.704245 4.755019 4.844896 26 H 9.643216 10.267929 9.922913 6.837209 5.998782 27 C 9.537410 10.207265 10.114679 6.094350 6.240315 28 C 10.250772 11.083977 10.705011 6.874305 6.999728 29 H 9.768508 10.394493 10.470162 6.178260 6.682066 30 H 10.015108 10.578123 10.566198 6.705884 6.574654 31 N 11.677330 12.482964 12.149840 8.246568 8.413106 32 H 10.141924 11.012737 10.462734 6.989860 6.788182 33 H 9.968549 10.894851 10.443376 6.548048 6.955458 34 H 12.039101 12.830658 12.597965 8.491869 8.906361 35 H 2.593943 3.123156 2.435065 3.811844 2.107688 36 H 7.200189 7.642971 7.068147 6.054196 3.922669 37 H 9.262457 9.782626 9.269168 7.296797 5.678281 38 C 12.479978 13.212210 12.900563 9.155515 9.044665 39 N 12.122759 12.799972 12.467885 8.990301 8.561017 40 N 13.788864 14.511419 14.244264 10.388416 10.390044 41 H 12.946415 13.583334 13.257172 9.891545 9.338481 42 H 14.131024 14.926674 14.582917 10.691512 10.829585 43 H 14.464432 15.154809 14.877730 11.140596 10.984657 6 7 8 9 10 6 C 0.000000 7 N 1.368714 0.000000 8 C 2.413301 1.397778 0.000000 9 H 3.277902 2.040941 2.486120 0.000000 10 H 4.124418 3.403044 4.253055 2.482387 0.000000 11 H 3.547535 2.714225 3.165550 2.461457 1.764571 12 H 2.952932 2.750493 3.817095 3.043598 1.758640 13 H 3.059474 2.607643 3.647158 2.227375 3.412803 14 C 2.357335 2.672611 2.308849 4.546689 5.923945 15 O 3.493451 2.248139 1.201100 2.261304 4.198687 16 N 3.560160 4.014960 3.541680 5.868131 7.236937 17 O 2.353775 3.606973 4.142812 5.604744 6.312281 18 H 4.364918 4.592129 3.839324 6.278176 7.802641 19 C 4.053763 4.867504 4.701295 6.839429 8.008156 20 C 3.572056 4.687030 4.922389 6.707940 7.589686 21 C 4.697543 5.919790 6.272155 7.919799 8.638281 22 C 5.442929 6.223163 5.938260 8.161451 9.386941 23 C 5.920202 7.058455 7.226820 9.068247 9.913103 24 C 6.247358 7.204463 7.101886 9.191064 10.263508 25 O 6.126226 6.665279 6.098968 8.476078 9.889616 26 H 7.304892 8.227647 8.051490 10.197163 11.315771 27 C 7.530866 8.067863 7.452865 9.856545 11.273694 28 C 8.260027 8.797534 8.203590 10.521115 12.124188 29 H 7.925957 8.313245 7.544544 10.006068 11.456685 30 H 7.893812 8.550656 8.042475 10.423728 11.656040 31 N 9.685655 10.220496 9.589475 11.935043 13.530072 32 H 8.045551 8.707075 8.268675 10.480228 12.040426 33 H 8.144060 8.542692 7.850887 10.137649 11.908092 34 H 10.158002 10.587191 9.842665 12.229963 13.875390 35 H 1.070907 2.084888 3.358713 3.582984 3.936937 36 H 4.801618 6.121178 6.690046 8.060528 8.551355 37 H 6.815393 8.009323 8.252338 10.010033 10.758680 38 C 10.352299 11.017563 10.495852 12.828663 14.272366 39 N 9.877603 10.673418 10.297541 12.568557 13.859671 40 N 11.697102 12.323311 11.741312 14.105234 15.574777 41 H 10.653176 11.507174 11.185786 13.433174 14.642254 42 H 12.113144 12.674041 12.037561 14.386053 15.977729 43 H 12.301720 13.000934 12.486401 14.831001 16.221331 11 12 13 14 15 11 H 0.000000 12 H 1.766023 0.000000 13 H 4.021165 3.531171 0.000000 14 C 4.794626 4.866754 4.890502 0.000000 15 O 3.128124 4.226530 3.985199 3.413847 0.000000 16 N 6.035200 6.096949 6.141191 1.343281 4.538249 17 O 5.590192 4.841481 5.123928 2.456707 5.341737 18 H 6.504019 6.788365 6.754297 2.017220 4.651496 19 C 6.932932 6.681005 6.754141 2.393891 5.789333 20 C 6.727152 6.131467 6.297293 2.788584 6.103131 21 C 7.889713 7.099919 7.277533 4.170654 7.461630 22 C 8.259632 8.053945 8.075937 3.657691 6.958063 23 C 9.059721 8.388120 8.502820 4.984545 8.382044 24 C 9.239756 8.823930 8.870325 4.797432 8.179962 25 O 8.631635 8.688785 8.647120 3.999314 6.964879 26 H 10.255530 9.882074 9.895386 5.755190 9.092564 27 C 9.972110 10.059033 10.045142 5.399198 8.262009 28 C 10.937100 10.975416 10.511415 6.203098 8.997541 29 H 10.054385 10.320122 10.417354 5.671868 8.233701 30 H 10.349317 10.329262 10.564789 5.892330 8.912541 31 N 12.299766 12.365724 11.957387 7.606291 10.345394 32 H 10.968028 10.842327 10.247071 6.184905 9.149819 33 H 10.741187 10.888196 10.180129 6.037142 8.554133 34 H 12.576205 12.772692 12.406066 7.976206 10.509620 35 H 3.761099 2.665648 2.867202 3.361936 4.329701 36 H 7.980851 6.973225 7.213258 4.785589 7.891033 37 H 9.974924 9.195562 9.319159 6.034986 9.418668 38 C 13.055541 12.995054 12.756336 8.386309 11.328086 39 N 12.702722 12.488952 12.369578 8.081935 11.222677 40 N 14.313963 14.312345 14.093306 9.678248 12.524376 41 H 13.501300 13.220464 13.179965 8.940144 12.136180 42 H 14.731529 14.786400 14.375504 10.055363 12.769496 43 H 14.982047 14.899429 14.746612 10.362208 13.312934 16 17 18 19 20 16 N 0.000000 17 O 2.770704 0.000000 18 H 0.995499 3.765823 0.000000 19 C 1.400831 2.384244 2.080641 0.000000 20 C 2.404576 1.362098 3.300903 1.380551 0.000000 21 C 3.678537 2.356461 4.478591 2.404603 1.382918 22 C 2.426437 3.649703 2.622491 1.392218 2.397895 23 C 4.158404 3.613330 4.736114 2.757658 2.378231 24 C 3.689825 4.131552 3.998710 2.405376 2.769687 25 O 2.660657 4.689172 2.321243 2.305345 3.584125 26 H 4.566743 5.204403 4.711479 3.384262 3.842615 27 C 4.059698 5.993231 3.623745 3.625174 4.794295 28 C 4.920557 6.725148 4.494473 4.431648 5.502651 29 H 4.373392 6.607950 3.739192 4.243469 5.511891 30 H 4.558712 6.143989 4.281476 3.891674 4.878638 31 N 6.304241 8.091838 5.831043 5.794935 6.828479 32 H 4.953849 6.360026 4.725125 4.232982 5.101025 33 H 4.839589 6.866793 4.292569 4.609786 5.761850 34 H 6.684125 8.701772 6.086556 6.348967 7.483060 35 H 4.469069 2.633113 5.335825 4.735506 3.975523 36 H 4.527344 2.564565 5.399828 3.367857 2.123796 37 H 5.232912 4.479656 5.796034 3.832158 3.353414 38 C 7.064083 8.538603 6.717250 6.339698 7.207143 39 N 6.784334 7.891870 6.609387 5.855075 6.533000 40 N 8.348124 9.908178 7.931978 7.685138 8.578280 41 H 7.656774 8.579528 7.531197 6.654833 7.217985 42 H 8.745123 10.423551 8.266605 8.171098 9.117043 43 H 9.032987 10.402812 8.687041 8.263471 9.051603 21 22 23 24 25 21 C 0.000000 22 C 2.782061 0.000000 23 C 1.380319 2.391484 0.000000 24 C 2.414781 1.384845 1.388861 0.000000 25 O 4.130548 1.353484 3.671113 2.437488 0.000000 26 H 3.380906 2.144257 2.137082 1.073082 2.733823 27 C 5.071985 2.405364 4.277307 2.893863 1.411495 28 C 5.643720 3.204317 4.736162 3.414914 2.420428 29 H 5.945166 3.213616 5.250395 3.889119 1.991767 30 H 4.925920 2.586636 3.970162 2.646409 2.060383 31 N 6.834706 4.497359 5.773949 4.481758 3.710640 32 H 5.053126 3.007540 4.078680 2.897740 2.681520 33 H 6.095165 3.599671 5.365007 4.090276 2.660376 34 H 7.608932 5.108754 6.606680 5.268088 4.125254 35 H 4.874802 6.104373 6.196856 6.734177 6.930009 36 H 1.073403 3.855255 2.151966 3.396799 5.202544 37 H 2.126747 3.361449 1.074509 2.129090 4.555731 38 C 6.966584 4.960425 5.742042 4.578370 4.441629 39 N 6.098903 4.474506 4.793393 3.786071 4.296083 40 N 8.327770 6.307968 7.079915 5.939220 5.696859 41 H 6.638577 5.294682 5.281243 4.448496 5.223906 42 H 8.935109 6.825398 7.726284 6.557411 6.120309 43 H 8.663734 6.872355 7.354093 6.329907 6.402550 26 27 28 29 30 26 H 0.000000 27 C 2.632849 0.000000 28 C 2.937762 1.526630 0.000000 29 H 3.671212 1.082677 2.153018 0.000000 30 H 2.169463 1.079375 2.164923 1.753571 0.000000 31 N 3.740946 2.481701 1.447253 2.768309 2.737897 32 H 2.388704 2.154868 1.078845 3.045916 2.533439 33 H 3.813334 2.142186 1.083555 2.455029 3.046390 34 H 4.586867 2.858297 2.087902 2.756572 3.211281 35 H 7.804958 8.317066 9.014404 8.787790 8.603870 36 H 4.279056 6.132073 6.663119 7.011502 5.938380 37 H 2.445946 4.938617 5.252954 5.947684 4.482512 38 C 3.623312 3.171825 2.452404 3.595526 2.937447 39 N 2.737023 3.223169 2.775952 3.914534 2.694792 40 N 4.961667 4.350942 3.651272 4.538913 4.108238 41 H 3.375546 4.167325 3.772340 4.817452 3.517835 42 H 5.625307 4.804241 3.885560 4.916493 4.758774 43 H 5.293014 5.085532 4.449060 5.352619 4.684780 31 32 33 34 35 31 N 0.000000 32 H 2.058182 0.000000 33 H 2.059448 1.746287 0.000000 34 H 0.996412 2.927683 2.365016 0.000000 35 H 10.434571 8.706189 8.955353 10.967588 0.000000 36 H 7.823484 6.010891 7.118113 8.627136 4.738943 37 H 6.107958 4.495960 5.982416 7.000502 6.984373 38 C 1.373619 2.646180 3.312424 2.007654 11.020825 39 N 2.299785 2.582247 3.800647 3.111320 10.455494 40 N 2.289585 3.957976 4.341213 2.405104 12.385585 41 H 3.154696 3.527201 4.781696 3.873948 11.178071 42 H 2.455277 4.236911 4.358443 2.368376 12.831375 43 H 3.177380 4.599832 5.216636 3.393013 12.937812 36 37 38 39 40 36 H 0.000000 37 H 2.480442 0.000000 38 C 7.880293 5.849923 0.000000 39 N 6.940135 4.758773 1.264024 0.000000 40 N 9.226998 7.120109 1.387439 2.369866 0.000000 41 H 7.392398 5.057296 1.885551 1.001993 2.479313 42 H 9.851132 7.809221 2.020593 3.140036 0.998240 43 H 9.498657 7.252649 2.018623 2.566793 0.996840 41 42 43 41 H 0.000000 42 H 3.325385 0.000000 43 H 2.266080 1.654181 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.899387 -0.348904 -0.330227 2 6 0 -6.576316 0.015618 0.976093 3 8 0 -6.231410 0.621607 -1.271951 4 7 0 -2.480540 -1.695506 0.176039 5 6 0 -2.393574 0.699988 0.031767 6 6 0 -3.708474 0.733860 -0.158405 7 7 0 -4.438245 -0.423720 -0.187048 8 6 0 -3.840249 -1.668567 0.028687 9 1 0 -6.207961 -1.329219 -0.649235 10 1 0 -7.650447 0.039734 0.836513 11 1 0 -6.334104 -0.720669 1.732472 12 1 0 -6.253323 0.993815 1.316713 13 1 0 -6.001993 0.313584 -2.139193 14 6 0 -1.797712 -0.603432 0.184622 15 8 0 -4.523574 -2.655480 0.070049 16 7 0 -0.463490 -0.645157 0.334677 17 8 0 -1.649002 1.846820 0.086854 18 1 0 -0.020964 -1.534720 0.396866 19 6 0 0.320655 0.510727 0.228015 20 6 0 -0.291026 1.741451 0.097312 21 6 0 0.456945 2.900121 -0.005084 22 6 0 1.710282 0.429937 0.254138 23 6 0 1.833817 2.807132 0.024193 24 6 0 2.473488 1.580842 0.150557 25 8 0 2.190392 -0.829153 0.381059 26 1 0 3.545552 1.534554 0.156953 27 6 0 3.566584 -1.062168 0.591102 28 6 0 4.311363 -1.156678 -0.738173 29 1 0 3.618142 -2.009143 1.113376 30 1 0 3.994177 -0.299977 1.224568 31 7 0 5.726572 -1.414366 -0.579048 32 1 0 4.195490 -0.243123 -1.300220 33 1 0 3.887247 -1.961790 -1.326401 34 1 0 5.975247 -2.331429 -0.279060 35 1 0 -4.244664 1.648588 -0.308783 36 1 0 -0.048754 3.841758 -0.103998 37 1 0 2.427153 3.699238 -0.057470 38 6 0 6.579296 -0.420194 -0.165147 39 7 0 6.167244 0.758243 0.032991 40 7 0 7.874863 -0.884853 0.009733 41 1 0 6.917059 1.390589 0.237698 42 1 0 8.176383 -1.549957 -0.670860 43 1 0 8.555535 -0.173082 0.163869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6583491 0.0796353 0.0726673 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.6164032279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001675 -0.000038 0.000033 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64801395 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0014 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 0.000045980 -0.000040193 0.000237402 2 6 0.000186446 0.000000505 0.000125002 3 8 0.000049967 0.000043934 0.000000799 4 7 -0.000119032 0.000083142 0.000067297 5 6 0.000057888 -0.000156497 -0.000025405 6 6 -0.000072871 0.000046257 0.000016805 7 7 -0.000218875 0.000167275 -0.000247699 8 6 -0.000004990 -0.000180962 -0.000043748 9 1 0.000034841 0.000014915 -0.000110484 10 1 0.000007126 0.000004888 -0.000024561 11 1 0.000015031 -0.000040822 0.000024658 12 1 -0.000000585 -0.000040630 -0.000089443 13 1 -0.000032709 -0.000048321 -0.000055217 14 6 0.000186903 0.000241549 0.000079272 15 8 -0.000078219 -0.000094571 0.000152735 16 7 -0.000020584 -0.000189679 -0.000347018 17 8 -0.000105333 0.000116312 -0.000097552 18 1 0.000008495 0.000018684 0.000177435 19 6 0.000061767 -0.000139285 0.000150049 20 6 0.000123282 -0.000049285 0.000090951 21 6 -0.000131342 0.000009119 0.000029645 22 6 0.000074270 0.000175304 -0.000266214 23 6 0.000041436 -0.000128028 0.000039503 24 6 -0.000015235 0.000072611 -0.000054330 25 8 -0.000224260 0.000086991 0.000132243 26 1 -0.000041924 -0.000016393 0.000112514 27 6 0.000190962 -0.000220075 0.000017141 28 6 0.000016538 0.000025487 0.000030938 29 1 -0.000001567 0.000023279 -0.000064222 30 1 0.000003451 0.000002741 0.000014182 31 7 -0.000029113 0.000056201 0.000066803 32 1 -0.000003560 0.000020435 -0.000066081 33 1 0.000021236 0.000001251 0.000026106 34 1 0.000008882 -0.000074966 -0.000081769 35 1 0.000021732 0.000098757 0.000017392 36 1 0.000013902 0.000010171 -0.000008285 37 1 0.000015200 0.000034571 0.000003856 38 6 0.000079120 0.000394136 -0.000260451 39 7 -0.000153087 -0.000142304 0.000124845 40 7 -0.000088434 -0.000182041 0.000067171 41 1 0.000005868 0.000002615 -0.000007026 42 1 0.000012198 0.000016204 0.000111548 43 1 0.000059198 -0.000023285 -0.000066789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394136 RMS 0.000109412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433179 RMS 0.000079867 Search for a local minimum. Step number 41 out of a maximum of 233 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 36 37 38 39 40 41 DE= -2.12D-05 DEPred=-1.57D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 2.5227D+00 2.0402D-01 Trust test= 1.35D+00 RLast= 6.80D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 -1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00219 0.00262 0.00267 0.00359 0.00541 Eigenvalues --- 0.00740 0.00793 0.01004 0.01035 0.01239 Eigenvalues --- 0.01277 0.01436 0.01463 0.01576 0.01811 Eigenvalues --- 0.01837 0.01933 0.01974 0.02076 0.02121 Eigenvalues --- 0.02152 0.02309 0.02331 0.02447 0.02545 Eigenvalues --- 0.02698 0.02754 0.03035 0.03145 0.04300 Eigenvalues --- 0.04458 0.04995 0.05348 0.05472 0.05558 Eigenvalues --- 0.05655 0.05701 0.06080 0.06405 0.08341 Eigenvalues --- 0.08634 0.09657 0.11958 0.13328 0.13992 Eigenvalues --- 0.14410 0.15017 0.15235 0.15766 0.15813 Eigenvalues --- 0.15953 0.15998 0.16025 0.16063 0.16076 Eigenvalues --- 0.16143 0.16261 0.16947 0.19018 0.20569 Eigenvalues --- 0.21926 0.22323 0.22616 0.23001 0.23569 Eigenvalues --- 0.23682 0.23892 0.24541 0.24757 0.24869 Eigenvalues --- 0.24998 0.25221 0.25397 0.26005 0.26636 Eigenvalues --- 0.27941 0.28649 0.29523 0.31583 0.32884 Eigenvalues --- 0.33355 0.33548 0.33607 0.33636 0.33885 Eigenvalues --- 0.33931 0.34284 0.34871 0.34945 0.35221 Eigenvalues --- 0.36407 0.37368 0.38048 0.38715 0.38868 Eigenvalues --- 0.38934 0.38944 0.39486 0.40113 0.40497 Eigenvalues --- 0.41643 0.41945 0.42565 0.43685 0.43741 Eigenvalues --- 0.44027 0.45065 0.46902 0.46986 0.47774 Eigenvalues --- 0.48856 0.49391 0.49952 0.51606 0.56005 Eigenvalues --- 0.56614 0.57060 0.57509 0.58458 0.62464 Eigenvalues --- 0.68645 0.76259 0.85991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 RFO step: Lambda=-2.63565753D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80458 -0.09061 -0.20169 -0.25521 -0.20869 RFO-DIIS coefs: -0.04837 Iteration 1 RMS(Cart)= 0.01456194 RMS(Int)= 0.00009131 Iteration 2 RMS(Cart)= 0.00014286 RMS(Int)= 0.00002705 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86440 0.00011 -0.00043 0.00023 -0.00020 2.86421 R2 2.63139 0.00000 -0.00078 0.00030 -0.00048 2.63090 R3 2.77798 0.00023 0.00121 0.00030 0.00151 2.77949 R4 2.03354 0.00009 0.00031 0.00020 0.00051 2.03405 R5 2.04739 -0.00000 -0.00003 0.00008 0.00005 2.04743 R6 2.04658 -0.00001 -0.00036 0.00009 -0.00027 2.04631 R7 2.05035 -0.00006 -0.00007 0.00006 -0.00001 2.05033 R8 1.79237 0.00006 -0.00032 0.00031 -0.00000 1.79237 R9 2.58502 0.00008 0.00026 -0.00012 0.00014 2.58516 R10 2.43397 -0.00012 -0.00043 0.00028 -0.00016 2.43381 R11 2.51147 -0.00004 -0.00002 0.00000 -0.00002 2.51145 R12 2.72364 0.00009 0.00083 -0.00029 0.00053 2.72417 R13 2.58599 0.00003 0.00048 -0.00019 0.00028 2.58627 R14 2.58649 0.00002 -0.00020 0.00035 0.00016 2.58665 R15 2.02372 -0.00008 -0.00018 -0.00008 -0.00026 2.02346 R16 2.64142 -0.00023 -0.00131 0.00014 -0.00117 2.64025 R17 2.26975 -0.00009 -0.00009 0.00025 0.00016 2.26991 R18 2.53843 -0.00008 -0.00068 0.00018 -0.00049 2.53795 R19 1.88122 -0.00006 0.00024 -0.00031 -0.00008 1.88114 R20 2.64719 0.00005 -0.00049 0.00051 0.00004 2.64723 R21 2.57399 -0.00013 -0.00059 0.00005 -0.00056 2.57343 R22 2.60886 0.00000 -0.00039 0.00034 -0.00005 2.60881 R23 2.63091 0.00022 -0.00052 0.00094 0.00042 2.63133 R24 2.61334 0.00005 0.00028 -0.00005 0.00023 2.61357 R25 2.60842 -0.00007 -0.00009 -0.00008 -0.00016 2.60826 R26 2.02844 -0.00002 0.00010 -0.00012 -0.00002 2.02842 R27 2.61698 0.00009 -0.00014 0.00015 0.00002 2.61700 R28 2.55771 -0.00009 -0.00040 -0.00023 -0.00063 2.55708 R29 2.62457 0.00005 0.00005 0.00004 0.00009 2.62465 R30 2.03053 -0.00001 0.00006 -0.00005 0.00001 2.03053 R31 2.02783 -0.00002 0.00016 -0.00014 0.00002 2.02785 R32 2.66734 -0.00012 0.00139 -0.00149 -0.00010 2.66724 R33 2.88491 0.00009 -0.00056 0.00055 -0.00000 2.88491 R34 2.04596 0.00001 -0.00060 0.00034 -0.00026 2.04571 R35 2.03972 0.00001 0.00040 -0.00024 0.00016 2.03988 R36 2.73491 0.00008 -0.00016 0.00040 0.00024 2.73515 R37 2.03872 -0.00001 -0.00000 0.00002 0.00002 2.03874 R38 2.04762 -0.00001 -0.00021 0.00014 -0.00007 2.04755 R39 1.88295 -0.00002 -0.00000 -0.00007 -0.00007 1.88287 R40 2.59576 0.00008 -0.00097 0.00083 -0.00014 2.59562 R41 2.38866 0.00023 0.00015 0.00025 0.00040 2.38906 R42 2.62188 -0.00021 -0.00147 0.00047 -0.00100 2.62088 R43 1.89349 -0.00001 0.00005 -0.00006 -0.00001 1.89348 R44 1.88640 -0.00010 -0.00021 -0.00004 -0.00025 1.88615 R45 1.88376 -0.00008 -0.00021 0.00000 -0.00021 1.88354 A1 1.88467 -0.00004 0.00029 0.00044 0.00072 1.88539 A2 1.95216 0.00025 0.00063 -0.00026 0.00036 1.95252 A3 1.92463 -0.00006 0.00008 -0.00029 -0.00021 1.92442 A4 1.91595 -0.00006 -0.00109 0.00042 -0.00067 1.91528 A5 1.94558 0.00002 -0.00020 -0.00028 -0.00049 1.94509 A6 1.84162 -0.00011 0.00030 -0.00005 0.00025 1.84187 A7 1.91461 -0.00004 -0.00035 0.00021 -0.00014 1.91447 A8 1.91615 0.00009 0.00003 -0.00008 -0.00005 1.91610 A9 1.93309 -0.00009 -0.00117 -0.00031 -0.00149 1.93161 A10 1.90375 -0.00002 0.00004 0.00005 0.00009 1.90384 A11 1.89179 0.00004 0.00048 0.00010 0.00058 1.89237 A12 1.90403 0.00003 0.00100 0.00004 0.00104 1.90507 A13 1.91171 0.00009 -0.00000 0.00034 0.00034 1.91205 A14 2.10712 -0.00005 -0.00027 -0.00020 -0.00052 2.10660 A15 2.03449 0.00006 0.00019 0.00031 0.00050 2.03499 A16 2.12084 -0.00002 -0.00076 0.00012 -0.00062 2.12022 A17 2.12783 -0.00004 0.00059 -0.00044 0.00012 2.12795 A18 2.10477 -0.00006 -0.00026 -0.00026 -0.00052 2.10425 A19 2.13795 -0.00002 0.00037 -0.00001 0.00036 2.13831 A20 2.04037 0.00007 -0.00010 0.00027 0.00017 2.04054 A21 2.08168 0.00043 0.00276 0.00041 0.00300 2.08468 A22 2.07783 -0.00043 -0.00360 -0.00011 -0.00387 2.07396 A23 2.11984 -0.00001 -0.00017 -0.00003 -0.00036 2.11948 A24 2.04813 0.00010 0.00041 0.00028 0.00067 2.04880 A25 2.14790 0.00011 0.00033 0.00027 0.00060 2.14851 A26 2.08713 -0.00021 -0.00073 -0.00054 -0.00127 2.08586 A27 2.14945 -0.00005 -0.00051 0.00007 -0.00047 2.14897 A28 2.09552 0.00007 0.00084 -0.00038 0.00047 2.09599 A29 2.03820 -0.00001 -0.00029 0.00030 0.00001 2.03821 A30 2.06720 0.00001 0.00239 -0.00074 0.00152 2.06871 A31 2.11983 0.00002 0.00046 0.00043 0.00076 2.12059 A32 2.08663 -0.00001 -0.00059 0.00111 0.00038 2.08701 A33 2.06910 0.00005 0.00022 0.00053 0.00067 2.06977 A34 2.08838 -0.00001 0.00092 -0.00077 0.00014 2.08852 A35 2.10530 0.00002 -0.00108 0.00082 -0.00025 2.10505 A36 2.08950 -0.00000 0.00016 -0.00005 0.00011 2.08961 A37 2.10763 0.00001 0.00013 0.00028 0.00037 2.10800 A38 2.06445 -0.00004 0.00038 -0.00059 -0.00019 2.06426 A39 2.11097 0.00004 -0.00050 0.00033 -0.00016 2.11081 A40 2.07316 -0.00002 0.00021 -0.00030 -0.00010 2.07306 A41 2.07945 0.00001 -0.00005 0.00005 0.00001 2.07946 A42 2.13057 0.00002 -0.00016 0.00025 0.00009 2.13066 A43 2.09492 -0.00008 0.00066 -0.00056 0.00009 2.09501 A44 1.99303 -0.00001 -0.00306 0.00216 -0.00091 1.99212 A45 2.19522 0.00008 0.00241 -0.00158 0.00083 2.19605 A46 2.11862 0.00007 0.00023 0.00025 0.00048 2.11910 A47 2.08664 -0.00000 -0.00049 0.00032 -0.00016 2.08648 A48 2.07791 -0.00007 0.00026 -0.00057 -0.00031 2.07759 A49 2.07919 0.00000 -0.00075 0.00034 -0.00041 2.07877 A50 2.11098 0.00008 0.00031 0.00038 0.00068 2.11167 A51 2.09297 -0.00008 0.00047 -0.00073 -0.00027 2.09270 A52 2.10991 0.00024 -0.00075 0.00072 -0.00003 2.10988 A53 1.93511 0.00007 0.00054 0.00049 0.00101 1.93612 A54 1.83652 0.00003 -0.00244 0.00128 -0.00115 1.83536 A55 1.93585 -0.00005 -0.00091 0.00045 -0.00052 1.93534 A56 1.92053 -0.00012 0.00024 -0.00062 -0.00037 1.92016 A57 1.94063 0.00004 0.00132 -0.00094 0.00036 1.94100 A58 1.89195 0.00003 0.00117 -0.00058 0.00058 1.89253 A59 1.97397 0.00011 -0.00063 0.00051 -0.00012 1.97385 A60 1.92709 0.00007 0.00082 0.00012 0.00094 1.92803 A61 1.90470 -0.00010 0.00041 -0.00089 -0.00048 1.90422 A62 1.88923 -0.00009 -0.00087 0.00081 -0.00007 1.88916 A63 1.88613 0.00000 0.00053 -0.00066 -0.00014 1.88600 A64 1.88003 0.00001 -0.00024 0.00009 -0.00015 1.87989 A65 2.02753 -0.00009 -0.00164 0.00132 -0.00034 2.02719 A66 2.10750 0.00003 -0.00035 0.00077 0.00042 2.10791 A67 2.00477 0.00009 0.00024 0.00127 0.00150 2.00627 A68 2.11720 -0.00006 -0.00094 0.00040 -0.00054 2.11666 A69 1.95548 0.00012 0.00082 0.00018 0.00100 1.95648 A70 2.21039 -0.00006 0.00013 -0.00060 -0.00047 2.20992 A71 1.95675 -0.00001 0.00007 -0.00008 -0.00001 1.95674 A72 2.00342 0.00004 0.00125 -0.00024 0.00101 2.00443 A73 2.00201 0.00002 0.00064 -0.00015 0.00049 2.00250 A74 1.95510 -0.00003 0.00017 -0.00037 -0.00021 1.95489 D1 1.05316 -0.00004 -0.00067 0.00133 0.00066 1.05382 D2 -3.13823 -0.00003 -0.00082 0.00147 0.00065 -3.13758 D3 -1.03443 0.00000 -0.00031 0.00127 0.00097 -1.03347 D4 -3.12007 0.00002 -0.00145 0.00198 0.00053 -3.11954 D5 -1.02827 0.00002 -0.00160 0.00212 0.00052 -1.02775 D6 1.07552 0.00006 -0.00109 0.00192 0.00084 1.07636 D7 -1.07647 -0.00000 -0.00064 0.00158 0.00093 -1.07554 D8 1.01533 0.00000 -0.00079 0.00172 0.00092 1.01625 D9 3.11913 0.00004 -0.00028 0.00152 0.00124 3.12036 D10 -2.90241 0.00012 0.00472 0.00229 0.00701 -2.89541 D11 1.24838 -0.00013 0.00443 0.00208 0.00652 1.25490 D12 -0.78575 0.00003 0.00487 0.00205 0.00691 -0.77883 D13 -1.36520 -0.00005 -0.02018 -0.00322 -0.02341 -1.38861 D14 1.68380 -0.00008 -0.03736 0.00012 -0.03723 1.64657 D15 0.72650 0.00002 -0.02015 -0.00256 -0.02272 0.70378 D16 -2.50769 -0.00001 -0.03733 0.00078 -0.03654 -2.54422 D17 2.82500 -0.00005 -0.02081 -0.00270 -0.02351 2.80149 D18 -0.40918 -0.00008 -0.03798 0.00064 -0.03733 -0.44651 D19 0.06238 -0.00003 0.00810 -0.00195 0.00615 0.06853 D20 -3.08612 0.00005 0.00816 -0.00160 0.00654 -3.07959 D21 -0.00976 0.00003 0.00063 0.00028 0.00092 -0.00884 D22 3.13770 0.00005 -0.00271 0.00255 -0.00015 3.13755 D23 0.01343 -0.00003 -0.00122 -0.00083 -0.00205 0.01138 D24 -3.11292 -0.00004 -0.00134 -0.00069 -0.00204 -3.11496 D25 -3.12158 -0.00001 -0.00183 -0.00002 -0.00185 -3.12344 D26 0.03525 -0.00002 -0.00196 0.00012 -0.00184 0.03341 D27 -0.03001 0.00001 -0.00430 0.00117 -0.00313 -0.03314 D28 3.10590 -0.00002 -0.00106 -0.00104 -0.00209 3.10381 D29 3.10498 -0.00001 -0.00369 0.00036 -0.00333 3.10164 D30 -0.04230 -0.00004 -0.00045 -0.00184 -0.00230 -0.04460 D31 -2.98464 -0.00003 -0.00724 -0.00128 -0.00853 -2.99317 D32 0.16388 -0.00001 -0.00788 -0.00043 -0.00831 0.15557 D33 3.08720 -0.00002 -0.00756 0.00256 -0.00505 3.08215 D34 0.04050 0.00003 0.01018 -0.00086 0.00932 0.04983 D35 -0.06881 -0.00002 -0.00745 0.00242 -0.00506 -0.07387 D36 -3.11550 0.00003 0.01030 -0.00100 0.00931 -3.10619 D37 -3.12563 0.00001 0.00380 -0.00117 0.00259 -3.12304 D38 0.02262 -0.00007 0.00374 -0.00151 0.00220 0.02482 D39 -0.07873 0.00000 -0.01360 0.00227 -0.01134 -0.09007 D40 3.06952 -0.00007 -0.01366 0.00193 -0.01172 3.05780 D41 0.04675 -0.00007 -0.00457 -0.00555 -0.01014 0.03661 D42 3.03968 0.00004 0.01145 0.00075 0.01221 3.05189 D43 -3.08935 -0.00005 -0.00770 -0.00341 -0.01114 -3.10049 D44 -0.09641 0.00007 0.00832 0.00288 0.01121 -0.08520 D45 0.11318 -0.00003 -0.00790 -0.00177 -0.00968 0.10349 D46 -3.02971 -0.00004 -0.00818 -0.00128 -0.00946 -3.03917 D47 3.10449 0.00008 0.00857 0.00444 0.01299 3.11748 D48 -0.03840 0.00008 0.00830 0.00493 0.01321 -0.02518 D49 -0.14747 0.00004 0.00843 0.00166 0.01009 -0.13738 D50 3.01160 0.00003 0.00816 0.00103 0.00918 3.02078 D51 0.01377 -0.00002 -0.00080 -0.00068 -0.00149 0.01228 D52 3.13742 -0.00002 -0.00051 -0.00004 -0.00055 3.13687 D53 -3.12654 -0.00002 -0.00053 -0.00117 -0.00171 -3.12825 D54 -0.00289 -0.00002 -0.00024 -0.00053 -0.00077 -0.00366 D55 -3.13923 0.00004 0.00036 0.00094 0.00130 -3.13793 D56 0.00524 -0.00001 0.00284 -0.00404 -0.00119 0.00406 D57 0.00107 0.00004 0.00008 0.00143 0.00152 0.00259 D58 -3.13764 -0.00001 0.00257 -0.00354 -0.00096 -3.13861 D59 3.12520 -0.00001 0.00042 0.00022 0.00064 3.12584 D60 -0.01573 0.00001 0.00083 0.00035 0.00119 -0.01454 D61 0.00112 -0.00001 0.00014 -0.00042 -0.00028 0.00084 D62 -3.13981 0.00001 0.00055 -0.00028 0.00027 -3.13954 D63 0.00251 0.00002 0.00012 0.00048 0.00060 0.00311 D64 3.13831 0.00003 0.00052 0.00059 0.00110 3.13942 D65 -3.13977 0.00000 -0.00030 0.00034 0.00003 -3.13973 D66 -0.00396 0.00001 0.00009 0.00045 0.00054 -0.00342 D67 0.00244 -0.00003 0.00017 -0.00137 -0.00120 0.00124 D68 -3.12843 -0.00007 -0.00128 -0.00087 -0.00216 -3.13059 D69 3.14080 0.00003 -0.00266 0.00423 0.00159 -3.14080 D70 0.00993 -0.00001 -0.00411 0.00473 0.00063 0.01056 D71 -3.00184 -0.00005 -0.00783 0.00057 -0.00725 -3.00909 D72 0.14283 -0.00011 -0.00516 -0.00474 -0.00990 0.13293 D73 -0.00428 -0.00000 -0.00028 0.00041 0.00014 -0.00414 D74 3.12671 0.00004 0.00117 -0.00008 0.00109 3.12780 D75 -3.14012 -0.00001 -0.00067 0.00030 -0.00036 -3.14048 D76 -0.00913 0.00003 0.00078 -0.00019 0.00059 -0.00854 D77 -1.52847 -0.00011 0.01115 -0.00144 0.00971 -1.51876 D78 2.67888 -0.00002 0.01200 -0.00171 0.01031 2.68918 D79 0.63657 -0.00004 0.01253 -0.00198 0.01054 0.64710 D80 -3.12728 -0.00001 -0.00082 -0.00193 -0.00274 -3.13003 D81 1.03599 -0.00002 0.00017 -0.00342 -0.00325 1.03275 D82 -1.02729 -0.00001 -0.00029 -0.00306 -0.00333 -1.03062 D83 -1.10284 -0.00001 -0.00334 -0.00045 -0.00378 -1.10662 D84 3.06043 -0.00002 -0.00234 -0.00194 -0.00428 3.05615 D85 0.99716 -0.00000 -0.00280 -0.00157 -0.00437 0.99279 D86 0.99359 -0.00003 -0.00087 -0.00219 -0.00307 0.99052 D87 -1.12632 -0.00004 0.00013 -0.00368 -0.00357 -1.12989 D88 3.09359 -0.00002 -0.00033 -0.00332 -0.00366 3.08993 D89 1.25493 -0.00005 -0.00357 0.00393 0.00036 1.25528 D90 -1.30856 -0.00012 -0.00039 -0.00263 -0.00302 -1.31159 D91 -2.88715 0.00005 -0.00359 0.00500 0.00142 -2.88574 D92 0.83254 -0.00002 -0.00041 -0.00155 -0.00196 0.83058 D93 -0.85563 0.00001 -0.00404 0.00518 0.00114 -0.85449 D94 2.86406 -0.00006 -0.00087 -0.00137 -0.00224 2.86182 D95 -0.05364 -0.00006 -0.00258 0.00026 -0.00232 -0.05596 D96 3.07306 -0.00004 -0.00257 -0.00070 -0.00328 3.06978 D97 -2.62417 -0.00007 0.00114 -0.00623 -0.00509 -2.62926 D98 0.50253 -0.00006 0.00114 -0.00719 -0.00605 0.49648 D99 -3.03746 0.00001 -0.00178 0.00032 -0.00146 -3.03892 D100 0.12134 -0.00001 -0.00179 0.00143 -0.00036 0.12098 D101 0.67403 -0.00005 -0.00908 0.00344 -0.00564 0.66840 D102 2.97506 -0.00003 -0.00688 0.00248 -0.00440 2.97066 D103 -2.48342 -0.00004 -0.00908 0.00242 -0.00666 -2.49008 D104 -0.18239 -0.00002 -0.00689 0.00146 -0.00543 -0.18782 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.064538 0.001800 NO RMS Displacement 0.014567 0.001200 NO Predicted change in Energy=-1.243169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.376094 -6.824219 1.908564 2 6 0 6.845615 -7.019278 3.336418 3 8 0 5.422293 -7.799839 1.631633 4 7 0 6.050014 -3.231403 1.051276 5 6 0 3.986921 -4.027458 1.987268 6 6 0 4.510772 -5.243373 2.102956 7 7 0 5.795735 -5.488873 1.700204 8 6 0 6.614485 -4.467000 1.212890 9 1 0 7.209758 -6.885169 1.230426 10 1 0 7.285796 -8.003341 3.444763 11 1 0 7.587595 -6.270378 3.583810 12 1 0 6.013406 -6.937857 4.027794 13 1 0 5.272765 -7.841026 0.695919 14 6 0 4.832882 -3.012407 1.410948 15 8 0 7.762662 -4.703049 0.950565 16 7 0 4.292408 -1.793390 1.250953 17 8 0 2.711599 -3.756179 2.403220 18 1 0 4.841760 -1.082244 0.822677 19 6 0 2.942067 -1.548750 1.532230 20 6 0 2.171311 -2.543499 2.099905 21 6 0 0.836997 -2.328823 2.393704 22 6 0 2.370969 -0.311561 1.245710 23 6 0 0.283528 -1.097123 2.107990 24 6 0 1.035910 -0.081217 1.532737 25 8 0 3.226113 0.577066 0.688857 26 1 0 0.577626 0.862986 1.309166 27 6 0 2.844752 1.920948 0.487086 28 6 0 2.136417 2.091322 -0.854492 29 1 0 3.770774 2.481630 0.491029 30 1 0 2.229276 2.272709 1.301142 31 7 0 1.737684 3.457811 -1.116444 32 1 0 1.256584 1.468504 -0.898339 33 1 0 2.802367 1.777463 -1.649487 34 1 0 2.472306 4.096598 -1.328678 35 1 0 3.958972 -6.072877 2.495369 36 1 0 0.265072 -3.121879 2.836580 37 1 0 -0.752504 -0.917565 2.329287 38 6 0 0.657308 4.010319 -0.472904 39 7 0 -0.054601 3.328206 0.318429 40 7 0 0.491609 5.350695 -0.788258 41 1 0 -0.857121 3.836487 0.637166 42 1 0 0.680739 5.584068 -1.740090 43 1 0 -0.362717 5.751965 -0.467979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515674 0.000000 3 O 1.392214 2.354021 0.000000 4 N 3.708045 4.494759 4.647736 0.000000 5 C 3.679159 4.352393 4.051866 2.401278 0.000000 6 C 2.452812 3.182257 2.754729 2.742867 1.329004 7 N 1.470843 2.474184 2.341948 2.362613 2.343063 8 C 2.469266 3.328201 3.564335 1.368008 2.774338 9 H 1.076374 2.141445 2.047589 3.837591 4.373328 10 H 2.139578 1.083456 2.607968 5.479719 5.367914 11 H 2.140310 1.082861 3.292230 4.244203 4.532603 12 H 2.153043 1.084990 2.614195 4.753820 4.091553 13 H 1.929181 3.181409 0.948481 4.688179 4.226615 14 C 4.142347 4.879913 4.828624 1.287918 1.441570 15 O 2.709187 3.449375 3.940976 2.260320 3.973335 16 N 5.484837 6.178830 6.123641 2.279678 2.372034 17 O 4.804797 5.348716 4.928934 3.639802 1.368596 18 H 6.041821 6.751496 6.790987 2.476089 3.280443 19 C 6.305929 6.958410 6.725884 3.566788 2.728145 20 C 6.003447 6.588679 6.198167 4.076416 2.347608 21 C 7.150213 7.680663 7.178977 5.458233 3.601746 22 C 7.674316 8.329886 8.095296 4.700921 4.119357 23 C 8.364135 8.924234 8.459327 6.238923 4.724041 24 C 8.609697 9.227276 8.878471 5.941104 4.948523 25 O 8.135667 8.821271 8.711174 4.755018 4.844207 26 H 9.647519 10.272659 9.930726 6.839412 5.999964 27 C 9.537763 10.200649 10.121630 6.094156 6.240083 28 C 10.251644 11.078958 10.715076 6.876016 6.995673 29 H 9.767083 10.383551 10.475547 6.176371 6.682341 30 H 10.015945 10.573267 10.571698 6.704903 6.576640 31 N 11.678428 12.477514 12.159891 8.248684 8.409599 32 H 10.141860 11.009672 10.471679 6.990500 6.781376 33 H 9.970967 10.889892 10.457268 6.552104 6.951709 34 H 12.040911 12.823871 12.609166 8.494926 8.904485 35 H 2.598332 3.152102 2.422755 3.812065 2.107768 36 H 7.205076 7.664405 7.066267 6.055151 3.923463 37 H 9.267280 9.796767 9.272569 7.298041 5.678958 38 C 12.480509 13.208259 12.907904 9.156797 9.041274 39 N 12.122463 12.798112 12.472139 8.990654 8.557145 40 N 13.788711 14.505261 14.251458 10.389040 10.386073 41 H 12.945521 13.581817 13.259867 9.891161 9.334300 42 H 14.132067 14.920488 14.593828 10.692678 10.826148 43 H 14.464437 15.150516 14.883753 11.141461 10.981107 6 7 8 9 10 6 C 0.000000 7 N 1.368798 0.000000 8 C 2.412588 1.397159 0.000000 9 H 3.277396 2.042008 2.490422 0.000000 10 H 4.137466 3.403867 4.235283 2.481809 0.000000 11 H 3.565741 2.714679 3.133749 2.461534 1.764533 12 H 2.972236 2.750383 3.793431 3.042910 1.759022 13 H 3.050933 2.610500 3.667632 2.225152 3.410980 14 C 2.357931 2.672759 2.308501 4.547573 5.921369 15 O 3.492097 2.246838 1.201184 2.268408 4.164175 16 N 3.560333 4.014775 3.541424 5.868353 7.234408 17 O 2.353493 3.606710 4.141820 5.603522 6.328228 18 H 4.366195 4.593310 3.840754 6.280733 7.794243 19 C 4.054233 4.867875 4.701576 6.839711 8.011710 20 C 3.572451 4.687370 4.922240 6.707611 7.601083 21 C 4.698485 5.920806 6.272599 7.919949 8.654010 22 C 5.443932 6.224159 5.939376 8.162502 9.389081 23 C 5.921234 7.059616 7.227607 9.068862 9.925450 24 C 6.248813 7.206020 7.103372 9.192472 10.270197 25 O 6.125972 6.664938 6.099039 8.476301 9.884301 26 H 7.306666 8.229683 8.053675 10.199278 11.321310 27 C 7.530880 8.067553 7.452755 9.856649 11.267751 28 C 8.257227 8.796388 8.206019 10.519651 12.120310 29 H 7.926006 8.312129 7.542627 10.005510 11.446158 30 H 7.895544 8.551084 8.041239 10.424823 11.651639 31 N 9.683241 10.219807 9.592269 11.934347 13.525685 32 H 8.040323 8.704103 8.270102 10.476439 12.038678 33 H 8.141966 8.542852 7.856128 10.137070 11.904479 34 H 10.157091 10.587755 9.846442 12.230767 13.869532 35 H 1.070770 2.084957 3.357878 3.581551 3.961791 36 H 4.802594 6.122274 6.690349 8.060443 8.572579 37 H 6.816591 8.010745 8.253324 10.010865 10.773429 38 C 10.349640 11.016373 10.497371 12.827611 14.269302 39 N 9.874165 10.671299 10.297670 12.566451 13.858548 40 N 11.693890 12.321625 11.742289 14.104077 15.569512 41 H 10.649257 11.504473 11.185001 13.430577 14.641421 42 H 12.110806 12.673154 12.039659 14.385198 15.972700 43 H 12.298701 12.999384 12.487350 14.829839 16.217821 11 12 13 14 15 11 H 0.000000 12 H 1.766556 0.000000 13 H 4.020608 3.530674 0.000000 14 C 4.787917 4.863196 4.901054 0.000000 15 O 3.069390 4.186120 4.013892 3.413771 0.000000 16 N 6.028590 6.094113 6.151672 1.343023 4.538613 17 O 5.611624 4.864591 5.114727 2.457162 5.340412 18 H 6.486925 6.777442 6.773697 2.017837 4.653842 19 C 6.934240 6.686063 6.761976 2.394198 5.790170 20 C 6.740010 6.147262 6.297142 2.788995 6.103101 21 C 7.907135 7.121001 7.276187 4.171354 7.462200 22 C 8.257566 8.056993 8.087988 3.658263 6.960074 23 C 9.071384 8.404244 8.506860 4.985058 8.383304 24 C 9.243224 8.832569 8.880644 4.798302 8.182264 25 O 8.619209 8.682831 8.663320 3.998429 6.966231 26 H 10.256635 9.888973 9.908594 5.756408 9.095827 27 C 9.959020 10.052631 10.061560 5.398534 8.263049 28 C 10.923914 10.972412 10.530527 6.200902 9.004240 29 H 10.036486 10.308483 10.433369 5.670869 8.232007 30 H 10.339560 10.324185 10.579072 5.892645 8.910806 31 N 12.286233 12.361832 11.976861 7.604715 10.352416 32 H 10.957265 10.842557 10.263465 6.180718 9.156176 33 H 10.726301 10.885728 10.203878 6.035901 8.565151 34 H 12.560769 12.766768 12.427728 7.975952 10.517442 35 H 3.793496 2.705035 2.844367 3.362465 4.327921 36 H 8.005669 7.001715 7.206232 4.786366 7.891198 37 H 9.989178 9.214465 9.322343 6.035582 9.420128 38 C 13.045250 12.992560 12.771960 8.384688 11.332921 39 N 12.696405 12.488881 12.380432 8.079880 11.225428 40 N 14.300956 14.307100 14.109704 9.675982 12.528746 41 H 13.496098 13.220703 13.188756 8.937685 12.137650 42 H 14.716537 14.781895 14.396319 10.053293 12.775681 43 H 14.972013 14.896258 14.760851 10.360445 13.316957 16 17 18 19 20 16 N 0.000000 17 O 2.771140 0.000000 18 H 0.995457 3.766381 0.000000 19 C 1.400852 2.384215 2.080847 0.000000 20 C 2.404669 1.361802 3.301192 1.380523 0.000000 21 C 3.678645 2.356177 4.478862 2.404572 1.383039 22 C 2.426474 3.649829 2.622540 1.392438 2.398136 23 C 4.158175 3.612931 4.736004 2.757408 2.378191 24 C 3.689948 4.131709 3.998841 2.405636 2.770134 25 O 2.659323 4.688366 2.319813 2.304572 3.583515 26 H 4.567201 5.204564 4.712051 3.384791 3.843077 27 C 4.059003 5.993252 3.622130 3.624996 4.794370 28 C 4.916521 6.718392 4.494808 4.426696 5.496475 29 H 4.373257 6.609734 3.736067 4.244386 5.513499 30 H 4.559846 6.147740 4.278985 3.894229 4.882340 31 N 6.301294 8.085679 5.831602 5.790654 6.822657 32 H 4.947286 6.349383 4.724584 4.225203 5.091400 33 H 4.835676 6.859582 4.295188 4.605055 5.755595 34 H 6.682756 8.697725 6.087943 6.346292 7.479081 35 H 4.469202 2.632779 5.337006 4.735975 3.976008 36 H 4.527530 2.564299 5.400183 3.367842 2.123903 37 H 5.232687 4.479197 5.795927 3.831912 3.353353 38 C 7.061776 8.532918 6.717319 6.335924 7.201672 39 N 6.782097 7.885856 6.609136 5.851327 6.527270 40 N 8.345203 9.901972 7.931055 7.680609 8.572116 41 H 7.654404 8.573406 7.530310 6.650996 7.212158 42 H 8.741703 10.417851 8.265687 8.166932 9.111789 43 H 9.030908 10.397115 8.686702 8.259714 9.045996 21 22 23 24 25 21 C 0.000000 22 C 2.782140 0.000000 23 C 1.380233 2.391244 0.000000 24 C 2.415069 1.384856 1.388906 0.000000 25 O 4.130201 1.353149 3.670920 2.437716 0.000000 26 H 3.380997 2.144683 2.136971 1.073093 2.735144 27 C 5.072161 2.405010 4.277377 2.893779 1.411441 28 C 5.637104 3.199954 4.730294 3.410265 2.421226 29 H 5.947072 3.214173 5.251945 3.890093 1.990768 30 H 4.930135 2.588745 3.974005 2.649289 2.060044 31 N 6.827701 4.493216 5.767060 4.476089 3.711230 32 H 5.043142 3.001238 4.070295 2.891447 2.681958 33 H 6.088649 3.596149 5.359704 4.086760 2.662399 34 H 7.603709 5.105840 6.601226 5.263561 4.126231 35 H 4.875963 6.105422 6.198152 6.735796 6.929813 36 H 1.073395 3.855328 2.151933 3.397031 5.202179 37 H 2.126573 3.361170 1.074511 2.128942 4.555691 38 C 6.959486 4.956704 5.734692 4.572374 4.442485 39 N 6.091280 4.471146 4.785437 3.779938 4.297566 40 N 8.319806 6.303187 7.071486 5.932028 5.696220 41 H 6.630724 5.291237 5.273037 4.442299 5.224873 42 H 8.928970 6.821313 7.720351 6.552328 6.119541 43 H 8.656077 6.868487 7.345969 6.323372 6.402933 26 27 28 29 30 26 H 0.000000 27 C 2.633430 0.000000 28 C 2.935992 1.526629 0.000000 29 H 3.672267 1.082542 2.152647 0.000000 30 H 2.171481 1.079460 2.165244 1.753895 0.000000 31 N 3.736634 2.481705 1.447377 2.769541 2.736942 32 H 2.387616 2.155547 1.078856 3.045968 2.535861 33 H 3.813052 2.141805 1.083519 2.452646 3.046295 34 H 4.583042 2.858176 2.087775 2.757802 3.209608 35 H 7.806842 8.317207 9.010961 8.788196 8.606210 36 H 4.278999 6.132289 6.656080 7.013620 5.942832 37 H 2.445456 4.938735 5.247448 5.949265 4.486195 38 C 3.617710 3.173636 2.452738 3.599963 2.938981 39 N 2.731040 3.227238 2.776002 3.921731 2.701091 40 N 4.954404 4.350512 3.651479 4.541039 4.105981 41 H 3.369242 4.170812 3.772521 4.824356 3.523083 42 H 5.621139 4.802261 3.886201 4.914400 4.755224 43 H 5.286265 5.086914 4.449199 5.357288 4.685450 31 32 33 34 35 31 N 0.000000 32 H 2.058245 0.000000 33 H 2.059431 1.746174 0.000000 34 H 0.996374 2.927465 2.364370 0.000000 35 H 10.431364 8.700149 8.952396 10.965935 0.000000 36 H 7.815837 6.000361 7.110992 8.621349 4.740223 37 H 6.100657 4.488577 5.977535 6.994422 6.985903 38 C 1.373543 2.645931 3.312291 2.008485 11.017372 39 N 2.299553 2.580354 3.799969 3.112659 10.451230 40 N 2.289851 3.958373 4.341579 2.405821 12.381552 41 H 3.154609 3.526028 4.781236 3.875214 11.173325 42 H 2.455002 4.240048 4.358871 2.364644 12.828496 43 H 3.177315 4.599498 5.216357 3.393877 12.933883 36 37 38 39 40 36 H 0.000000 37 H 2.480284 0.000000 38 C 7.872406 5.841565 0.000000 39 N 6.931585 4.749441 1.264238 0.000000 40 N 9.218204 7.110414 1.386908 2.369296 0.000000 41 H 7.383468 5.047299 1.885727 1.001989 2.478655 42 H 9.844399 7.802900 2.020643 3.141200 0.998107 43 H 9.489960 7.242876 2.018367 2.566706 0.996729 41 42 43 41 H 0.000000 42 H 3.327221 0.000000 43 H 2.266018 1.653861 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.900730 -0.344800 -0.332457 2 6 0 -6.573658 -0.019532 0.986117 3 8 0 -6.239562 0.649724 -1.245898 4 7 0 -2.483155 -1.693461 0.168436 5 6 0 -2.391271 0.701538 0.021221 6 6 0 -3.706311 0.738506 -0.167340 7 7 0 -4.437904 -0.417980 -0.197682 8 6 0 -3.843315 -1.662463 0.025429 9 1 0 -6.207371 -1.317145 -0.677561 10 1 0 -7.648468 0.003677 0.851505 11 1 0 -6.325120 -0.775305 1.720708 12 1 0 -6.252716 0.950591 1.350892 13 1 0 -6.018051 0.364132 -2.122817 14 6 0 -1.797482 -0.603248 0.173116 15 8 0 -4.530897 -2.646043 0.076854 16 7 0 -0.463142 -0.647607 0.318993 17 8 0 -1.644626 1.847224 0.075823 18 1 0 -0.021978 -1.537123 0.390210 19 6 0 0.322561 0.508133 0.222438 20 6 0 -0.287175 1.740111 0.094780 21 6 0 0.462729 2.898564 0.002986 22 6 0 1.712161 0.425601 0.255330 23 6 0 1.839200 2.803755 0.040169 24 6 0 2.477259 1.576245 0.163300 25 8 0 2.188901 -0.834676 0.379562 26 1 0 3.549247 1.529520 0.176946 27 6 0 3.564730 -1.071729 0.587094 28 6 0 4.310798 -1.152830 -0.742343 29 1 0 3.613827 -2.024701 1.098299 30 1 0 3.992610 -0.317243 1.229669 31 7 0 5.726246 -1.410509 -0.584202 32 1 0 4.194580 -0.234671 -1.296787 33 1 0 3.888147 -1.953255 -1.337910 34 1 0 5.975296 -2.330242 -0.292953 35 1 0 -4.241078 1.654346 -0.315018 36 1 0 -0.041333 3.841312 -0.093572 37 1 0 2.433915 3.695749 -0.032198 38 6 0 6.578416 -0.418829 -0.163491 39 7 0 6.165663 0.758730 0.039705 40 7 0 7.873113 -0.883668 0.013142 41 1 0 6.914790 1.389875 0.250526 42 1 0 8.175946 -1.549504 -0.665954 43 1 0 8.554005 -0.172519 0.168456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6599048 0.0796240 0.0726605 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.8256668420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002306 -0.000041 0.000167 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64802563 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0014 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 0.000017014 -0.000042404 0.000086194 2 6 0.000060548 0.000034494 0.000066411 3 8 0.000008153 0.000009676 -0.000057400 4 7 0.000088670 -0.000009623 -0.000047908 5 6 0.000010087 0.000030400 -0.000062122 6 6 0.000113357 -0.000046361 -0.000030169 7 7 -0.000193307 0.000032272 0.000087545 8 6 -0.000000394 0.000031905 -0.000079892 9 1 -0.000029255 0.000033164 -0.000003464 10 1 -0.000002669 0.000003609 -0.000011268 11 1 0.000001614 -0.000014667 0.000020910 12 1 0.000008150 -0.000037068 -0.000029293 13 1 -0.000032343 -0.000041545 -0.000043363 14 6 0.000006209 0.000026616 0.000258489 15 8 0.000010786 0.000019190 -0.000020627 16 7 -0.000129791 -0.000042954 -0.000230925 17 8 -0.000016136 -0.000044384 -0.000069628 18 1 0.000022640 -0.000063636 0.000069987 19 6 -0.000048374 -0.000139968 0.000086300 20 6 0.000074670 0.000081318 0.000017628 21 6 -0.000038437 0.000039220 0.000016358 22 6 0.000117577 -0.000131485 0.000075701 23 6 -0.000067331 -0.000118522 0.000051518 24 6 0.000072481 0.000046187 -0.000006825 25 8 -0.000210027 0.000352999 -0.000145864 26 1 -0.000008034 -0.000041065 0.000021145 27 6 0.000149611 -0.000290291 0.000108453 28 6 -0.000063182 0.000039148 -0.000110290 29 1 -0.000006198 0.000158620 0.000000612 30 1 -0.000009469 0.000051204 -0.000014831 31 7 0.000047790 -0.000037397 0.000007926 32 1 0.000038312 0.000047673 0.000002460 33 1 0.000021146 -0.000010170 -0.000025752 34 1 -0.000036890 0.000001847 -0.000011301 35 1 -0.000006191 0.000028800 0.000024387 36 1 0.000007651 0.000008382 -0.000010980 37 1 0.000001759 0.000023839 -0.000015167 38 6 0.000080716 -0.000004840 0.000109233 39 7 -0.000040460 -0.000072613 0.000003937 40 7 -0.000039564 0.000076609 -0.000078424 41 1 0.000004755 0.000011657 -0.000017525 42 1 0.000020550 0.000006373 -0.000009034 43 1 -0.000006191 -0.000006204 0.000016859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352999 RMS 0.000078438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328310 RMS 0.000049310 Search for a local minimum. Step number 42 out of a maximum of 233 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 36 37 38 39 40 41 42 DE= -1.17D-05 DEPred=-1.24D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 2.5227D+00 2.8067D-01 Trust test= 9.40D-01 RLast= 9.36D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00218 0.00266 0.00273 0.00356 0.00555 Eigenvalues --- 0.00729 0.00781 0.00999 0.01047 0.01265 Eigenvalues --- 0.01288 0.01439 0.01470 0.01584 0.01824 Eigenvalues --- 0.01837 0.01936 0.01981 0.02084 0.02129 Eigenvalues --- 0.02157 0.02310 0.02331 0.02450 0.02545 Eigenvalues --- 0.02697 0.02763 0.03028 0.03137 0.04174 Eigenvalues --- 0.04487 0.04952 0.05362 0.05474 0.05557 Eigenvalues --- 0.05676 0.05703 0.06092 0.06426 0.08344 Eigenvalues --- 0.08637 0.09652 0.11902 0.13361 0.14039 Eigenvalues --- 0.14491 0.15150 0.15293 0.15772 0.15840 Eigenvalues --- 0.15972 0.16012 0.16020 0.16071 0.16092 Eigenvalues --- 0.16148 0.16269 0.16962 0.18976 0.20457 Eigenvalues --- 0.21947 0.22279 0.22570 0.22890 0.23571 Eigenvalues --- 0.23756 0.23822 0.24539 0.24813 0.24908 Eigenvalues --- 0.25010 0.25205 0.25404 0.25905 0.26556 Eigenvalues --- 0.27939 0.28620 0.29774 0.31527 0.32705 Eigenvalues --- 0.33298 0.33551 0.33608 0.33618 0.33883 Eigenvalues --- 0.33918 0.34226 0.34850 0.34983 0.35264 Eigenvalues --- 0.36589 0.37395 0.38041 0.38722 0.38866 Eigenvalues --- 0.38935 0.38947 0.39504 0.40155 0.40519 Eigenvalues --- 0.41896 0.42011 0.42535 0.43505 0.43898 Eigenvalues --- 0.44149 0.45200 0.46951 0.47393 0.47652 Eigenvalues --- 0.48821 0.49358 0.49982 0.51691 0.55788 Eigenvalues --- 0.56612 0.57055 0.57523 0.58478 0.62146 Eigenvalues --- 0.68759 0.76077 0.86009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 RFO step: Lambda=-4.47981811D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97849 0.05145 -0.07335 0.01187 0.00737 RFO-DIIS coefs: -0.04285 0.06702 Iteration 1 RMS(Cart)= 0.00461819 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86421 0.00007 0.00001 0.00016 0.00017 2.86438 R2 2.63090 0.00006 -0.00000 0.00008 0.00007 2.63098 R3 2.77949 0.00007 0.00001 -0.00003 -0.00002 2.77947 R4 2.03405 -0.00002 0.00001 -0.00007 -0.00006 2.03399 R5 2.04743 -0.00001 0.00001 -0.00003 -0.00002 2.04741 R6 2.04631 -0.00000 -0.00006 0.00004 -0.00002 2.04629 R7 2.05033 -0.00003 -0.00005 0.00001 -0.00004 2.05029 R8 1.79237 0.00005 -0.00009 0.00009 0.00000 1.79237 R9 2.58516 -0.00005 -0.00003 -0.00004 -0.00006 2.58510 R10 2.43381 0.00004 -0.00001 0.00007 0.00005 2.43387 R11 2.51145 0.00002 0.00002 -0.00002 -0.00000 2.51145 R12 2.72417 -0.00006 -0.00002 -0.00006 -0.00008 2.72409 R13 2.58627 -0.00001 0.00007 -0.00009 -0.00003 2.58625 R14 2.58665 -0.00010 -0.00011 -0.00005 -0.00015 2.58650 R15 2.02346 -0.00001 -0.00004 0.00004 0.00000 2.02347 R16 2.64025 0.00009 0.00009 0.00010 0.00019 2.64044 R17 2.26991 0.00001 -0.00004 0.00001 -0.00002 2.26989 R18 2.53795 -0.00002 0.00000 -0.00006 -0.00006 2.53788 R19 1.88114 -0.00006 0.00008 -0.00015 -0.00007 1.88107 R20 2.64723 -0.00003 -0.00015 0.00002 -0.00013 2.64710 R21 2.57343 0.00003 0.00008 -0.00006 0.00003 2.57346 R22 2.60881 -0.00003 -0.00006 0.00003 -0.00003 2.60878 R23 2.63133 0.00014 -0.00013 0.00022 0.00008 2.63141 R24 2.61357 0.00002 -0.00001 0.00002 0.00002 2.61358 R25 2.60826 -0.00007 0.00003 -0.00010 -0.00007 2.60819 R26 2.02842 -0.00001 0.00002 -0.00005 -0.00003 2.02839 R27 2.61700 0.00002 -0.00004 0.00007 0.00003 2.61703 R28 2.55708 0.00025 0.00019 0.00006 0.00025 2.55733 R29 2.62465 0.00007 -0.00001 0.00005 0.00004 2.62469 R30 2.03053 -0.00000 0.00001 -0.00001 0.00001 2.03054 R31 2.02785 -0.00004 0.00000 -0.00004 -0.00004 2.02782 R32 2.66724 -0.00007 0.00013 -0.00028 -0.00015 2.66708 R33 2.88491 0.00009 -0.00008 0.00024 0.00015 2.88506 R34 2.04571 0.00008 -0.00003 0.00025 0.00022 2.04593 R35 2.03988 0.00001 0.00021 -0.00026 -0.00006 2.03983 R36 2.73515 -0.00004 -0.00025 0.00018 -0.00007 2.73507 R37 2.03874 -0.00006 0.00000 -0.00007 -0.00007 2.03867 R38 2.04755 0.00003 -0.00001 0.00008 0.00007 2.04763 R39 1.88287 -0.00002 -0.00003 -0.00004 -0.00007 1.88280 R40 2.59562 0.00000 -0.00033 0.00022 -0.00010 2.59552 R41 2.38906 0.00004 -0.00010 0.00021 0.00011 2.38917 R42 2.62088 0.00009 0.00009 -0.00014 -0.00005 2.62083 R43 1.89348 -0.00000 -0.00002 0.00002 0.00001 1.89349 R44 1.88615 0.00001 0.00002 -0.00005 -0.00003 1.88612 R45 1.88354 0.00001 0.00001 -0.00004 -0.00003 1.88351 A1 1.88539 0.00001 0.00003 0.00005 0.00008 1.88547 A2 1.95252 0.00009 0.00025 0.00006 0.00031 1.95283 A3 1.92442 -0.00001 -0.00014 0.00019 0.00005 1.92447 A4 1.91528 -0.00002 -0.00002 0.00021 0.00018 1.91546 A5 1.94509 -0.00000 -0.00006 -0.00006 -0.00012 1.94497 A6 1.84187 -0.00006 -0.00005 -0.00045 -0.00050 1.84136 A7 1.91447 -0.00003 -0.00024 0.00002 -0.00023 1.91424 A8 1.91610 0.00005 0.00008 0.00023 0.00031 1.91641 A9 1.93161 -0.00002 0.00023 -0.00020 0.00003 1.93164 A10 1.90384 -0.00001 -0.00005 0.00001 -0.00004 1.90380 A11 1.89237 0.00000 -0.00018 0.00001 -0.00017 1.89219 A12 1.90507 0.00000 0.00015 -0.00006 0.00010 1.90517 A13 1.91205 0.00008 0.00001 0.00022 0.00023 1.91228 A14 2.10660 -0.00004 -0.00000 -0.00007 -0.00007 2.10654 A15 2.03499 0.00002 0.00001 -0.00001 -0.00000 2.03499 A16 2.12022 0.00001 -0.00003 0.00011 0.00008 2.12030 A17 2.12795 -0.00003 0.00003 -0.00011 -0.00008 2.12787 A18 2.10425 -0.00001 0.00005 -0.00007 -0.00002 2.10423 A19 2.13831 -0.00002 -0.00013 0.00001 -0.00012 2.13819 A20 2.04054 0.00003 0.00008 0.00005 0.00014 2.04068 A21 2.08468 0.00009 0.00033 -0.00030 0.00007 2.08475 A22 2.07396 -0.00009 -0.00020 0.00024 0.00008 2.07404 A23 2.11948 0.00001 -0.00005 0.00010 0.00009 2.11957 A24 2.04880 0.00001 0.00005 -0.00006 -0.00001 2.04879 A25 2.14851 -0.00004 -0.00002 -0.00009 -0.00011 2.14839 A26 2.08586 0.00002 -0.00003 0.00015 0.00012 2.08598 A27 2.14897 0.00002 -0.00001 0.00011 0.00010 2.14907 A28 2.09599 -0.00003 0.00002 -0.00012 -0.00011 2.09588 A29 2.03821 0.00001 -0.00001 0.00001 0.00000 2.03821 A30 2.06871 -0.00007 0.00008 -0.00026 -0.00018 2.06853 A31 2.12059 0.00005 -0.00008 0.00037 0.00030 2.12089 A32 2.08701 0.00003 -0.00012 0.00043 0.00031 2.08732 A33 2.06977 0.00001 -0.00010 0.00023 0.00014 2.06991 A34 2.08852 -0.00005 0.00012 -0.00022 -0.00009 2.08843 A35 2.10505 0.00003 -0.00018 0.00024 0.00005 2.10511 A36 2.08961 0.00002 0.00006 -0.00002 0.00004 2.08965 A37 2.10800 0.00001 -0.00006 0.00009 0.00003 2.10803 A38 2.06426 -0.00004 0.00014 -0.00027 -0.00013 2.06412 A39 2.11081 0.00003 -0.00008 0.00019 0.00011 2.11092 A40 2.07306 -0.00000 0.00004 -0.00005 -0.00001 2.07305 A41 2.07946 -0.00000 0.00002 -0.00006 -0.00004 2.07943 A42 2.13066 0.00000 -0.00006 0.00011 0.00005 2.13071 A43 2.09501 -0.00011 0.00005 -0.00033 -0.00028 2.09473 A44 1.99212 0.00021 -0.00037 0.00135 0.00099 1.99311 A45 2.19605 -0.00010 0.00032 -0.00102 -0.00071 2.19534 A46 2.11910 -0.00001 -0.00002 -0.00016 -0.00018 2.11892 A47 2.08648 0.00003 -0.00008 0.00031 0.00023 2.08671 A48 2.07759 -0.00002 0.00010 -0.00016 -0.00005 2.07754 A49 2.07877 0.00007 -0.00005 0.00037 0.00032 2.07910 A50 2.11167 -0.00001 0.00007 -0.00036 -0.00028 2.11138 A51 2.09270 -0.00006 -0.00002 -0.00002 -0.00004 2.09266 A52 2.10988 0.00033 -0.00148 0.00263 0.00115 2.11103 A53 1.93612 -0.00000 -0.00041 -0.00019 -0.00060 1.93552 A54 1.83536 0.00009 0.00033 0.00084 0.00117 1.83654 A55 1.93534 0.00002 -0.00045 0.00104 0.00059 1.93592 A56 1.92016 -0.00011 -0.00009 -0.00008 -0.00018 1.91998 A57 1.94100 0.00002 0.00056 -0.00103 -0.00047 1.94053 A58 1.89253 -0.00002 0.00006 -0.00049 -0.00043 1.89209 A59 1.97385 -0.00001 -0.00009 0.00010 0.00001 1.97386 A60 1.92803 0.00001 0.00013 -0.00058 -0.00045 1.92758 A61 1.90422 0.00000 -0.00012 0.00047 0.00035 1.90456 A62 1.88916 -0.00001 -0.00022 0.00024 0.00003 1.88918 A63 1.88600 0.00001 0.00033 -0.00037 -0.00004 1.88596 A64 1.87989 0.00000 -0.00002 0.00014 0.00012 1.88000 A65 2.02719 0.00003 0.00001 0.00041 0.00042 2.02761 A66 2.10791 -0.00001 -0.00002 0.00019 0.00017 2.10808 A67 2.00627 -0.00001 0.00007 0.00030 0.00037 2.00664 A68 2.11666 -0.00001 -0.00023 0.00013 -0.00010 2.11656 A69 1.95648 -0.00001 0.00005 0.00001 0.00006 1.95654 A70 2.20992 0.00002 0.00018 -0.00013 0.00005 2.20997 A71 1.95674 -0.00004 -0.00001 -0.00026 -0.00027 1.95646 A72 2.00443 0.00001 0.00010 0.00027 0.00037 2.00480 A73 2.00250 -0.00002 -0.00002 0.00009 0.00007 2.00257 A74 1.95489 0.00001 0.00000 0.00021 0.00021 1.95510 D1 1.05382 -0.00001 0.00064 0.00038 0.00103 1.05485 D2 -3.13758 -0.00001 0.00049 0.00055 0.00103 -3.13655 D3 -1.03347 0.00001 0.00088 0.00049 0.00137 -1.03209 D4 -3.11954 0.00002 0.00079 0.00071 0.00150 -3.11804 D5 -1.02775 0.00002 0.00064 0.00087 0.00151 -1.02624 D6 1.07636 0.00004 0.00103 0.00082 0.00185 1.07821 D7 -1.07554 -0.00001 0.00079 0.00031 0.00110 -1.07444 D8 1.01625 -0.00000 0.00063 0.00047 0.00110 1.01735 D9 3.12036 0.00002 0.00103 0.00041 0.00144 3.12181 D10 -2.89541 0.00004 0.00051 0.00116 0.00167 -2.89373 D11 1.25490 -0.00006 0.00020 0.00093 0.00113 1.25603 D12 -0.77883 0.00003 0.00032 0.00139 0.00171 -0.77712 D13 -1.38861 -0.00001 0.00081 0.00131 0.00212 -1.38650 D14 1.64657 0.00002 0.00302 0.00162 0.00464 1.65120 D15 0.70378 0.00004 0.00100 0.00155 0.00254 0.70632 D16 -2.54422 0.00007 0.00320 0.00186 0.00506 -2.53916 D17 2.80149 -0.00001 0.00088 0.00133 0.00221 2.80370 D18 -0.44651 0.00001 0.00308 0.00164 0.00472 -0.44179 D19 0.06853 -0.00001 -0.00097 0.00001 -0.00096 0.06757 D20 -3.07959 -0.00002 -0.00084 -0.00008 -0.00093 -3.08051 D21 -0.00884 -0.00001 0.00024 -0.00021 0.00003 -0.00881 D22 3.13755 0.00005 -0.00011 0.00162 0.00151 3.13905 D23 0.01138 -0.00002 0.00045 -0.00063 -0.00018 0.01120 D24 -3.11496 -0.00002 0.00010 -0.00054 -0.00045 -3.11541 D25 -3.12344 -0.00002 0.00046 -0.00017 0.00029 -3.12314 D26 0.03341 -0.00001 0.00011 -0.00008 0.00003 0.03344 D27 -0.03314 0.00003 0.00005 0.00052 0.00057 -0.03257 D28 3.10381 -0.00003 0.00039 -0.00125 -0.00086 3.10294 D29 3.10164 0.00002 0.00004 0.00006 0.00009 3.10174 D30 -0.04460 -0.00003 0.00037 -0.00171 -0.00134 -0.04594 D31 -2.99317 -0.00002 0.00015 -0.00109 -0.00094 -2.99410 D32 0.15557 -0.00001 0.00017 -0.00060 -0.00043 0.15513 D33 3.08215 0.00002 0.00102 0.00081 0.00182 3.08397 D34 0.04983 0.00000 -0.00124 0.00047 -0.00077 0.04906 D35 -0.07387 0.00002 0.00135 0.00072 0.00207 -0.07180 D36 -3.10619 -0.00000 -0.00091 0.00039 -0.00052 -3.10671 D37 -3.12304 -0.00002 -0.00078 -0.00044 -0.00123 -3.12427 D38 0.02482 -0.00001 -0.00091 -0.00035 -0.00126 0.02356 D39 -0.09007 0.00001 0.00148 -0.00014 0.00134 -0.08873 D40 3.05780 0.00002 0.00135 -0.00005 0.00131 3.05911 D41 0.03661 -0.00006 0.00056 -0.00312 -0.00256 0.03405 D42 3.05189 0.00000 -0.00030 0.00179 0.00149 3.05339 D43 -3.10049 -0.00000 0.00023 -0.00140 -0.00117 -3.10166 D44 -0.08520 0.00006 -0.00062 0.00351 0.00288 -0.08232 D45 0.10349 -0.00004 0.00036 -0.00309 -0.00273 0.10076 D46 -3.03917 -0.00004 0.00048 -0.00267 -0.00220 -3.04137 D47 3.11748 0.00001 -0.00049 0.00182 0.00133 3.11881 D48 -0.02518 0.00002 -0.00037 0.00224 0.00186 -0.02332 D49 -0.13738 0.00003 -0.00046 0.00113 0.00067 -0.13671 D50 3.02078 0.00001 -0.00028 0.00077 0.00048 3.02126 D51 0.01228 -0.00001 0.00022 0.00062 0.00084 0.01312 D52 3.13687 0.00001 0.00004 0.00098 0.00102 3.13789 D53 -3.12825 -0.00001 0.00010 0.00021 0.00031 -3.12794 D54 -0.00366 0.00001 -0.00008 0.00057 0.00049 -0.00317 D55 -3.13793 -0.00001 0.00000 -0.00131 -0.00131 -3.13925 D56 0.00406 -0.00001 0.00048 -0.00049 -0.00001 0.00405 D57 0.00259 -0.00001 0.00012 -0.00090 -0.00078 0.00181 D58 -3.13861 -0.00001 0.00060 -0.00007 0.00053 -3.13808 D59 3.12584 0.00001 -0.00017 0.00041 0.00024 3.12609 D60 -0.01454 0.00001 -0.00007 0.00001 -0.00006 -0.01460 D61 0.00084 -0.00000 0.00001 0.00005 0.00006 0.00090 D62 -3.13954 -0.00001 0.00011 -0.00036 -0.00025 -3.13979 D63 0.00311 -0.00000 0.00002 -0.00036 -0.00034 0.00277 D64 3.13942 -0.00000 0.00012 -0.00052 -0.00040 3.13902 D65 -3.13973 0.00000 -0.00008 0.00006 -0.00002 -3.13976 D66 -0.00342 0.00000 0.00002 -0.00010 -0.00008 -0.00350 D67 0.00124 -0.00000 -0.00009 0.00060 0.00050 0.00174 D68 -3.13059 -0.00000 -0.00033 0.00119 0.00087 -3.12972 D69 -3.14080 0.00000 -0.00063 -0.00033 -0.00096 3.14142 D70 0.01056 0.00000 -0.00087 0.00027 -0.00060 0.00996 D71 -3.00909 -0.00006 0.00612 0.00017 0.00629 -3.00280 D72 0.13293 -0.00006 0.00663 0.00105 0.00768 0.14061 D73 -0.00414 0.00001 0.00002 0.00003 0.00006 -0.00408 D74 3.12780 0.00001 0.00026 -0.00056 -0.00030 3.12749 D75 -3.14048 0.00001 -0.00008 0.00019 0.00011 -3.14037 D76 -0.00854 0.00000 0.00016 -0.00041 -0.00025 -0.00879 D77 -1.51876 -0.00013 -0.00974 0.00044 -0.00930 -1.52807 D78 2.68918 -0.00005 -0.00961 0.00014 -0.00947 2.67972 D79 0.64710 -0.00009 -0.00964 -0.00027 -0.00991 0.63719 D80 -3.13003 -0.00001 0.00068 -0.00005 0.00063 -3.12940 D81 1.03275 0.00000 0.00093 -0.00002 0.00091 1.03366 D82 -1.03062 -0.00001 0.00095 -0.00013 0.00083 -1.02979 D83 -1.10662 0.00004 0.00079 0.00081 0.00160 -1.10502 D84 3.05615 0.00005 0.00104 0.00085 0.00189 3.05804 D85 0.99279 0.00004 0.00106 0.00074 0.00180 0.99459 D86 0.99052 -0.00004 0.00117 -0.00052 0.00064 0.99116 D87 -1.12989 -0.00003 0.00142 -0.00049 0.00093 -1.12897 D88 3.08993 -0.00004 0.00144 -0.00060 0.00084 3.09077 D89 1.25528 0.00000 -0.00020 0.00193 0.00174 1.25702 D90 -1.31159 -0.00001 -0.00033 0.00018 -0.00015 -1.31173 D91 -2.88574 0.00000 -0.00025 0.00144 0.00119 -2.88455 D92 0.83058 -0.00001 -0.00038 -0.00031 -0.00069 0.82989 D93 -0.85449 0.00000 -0.00021 0.00153 0.00132 -0.85317 D94 2.86182 -0.00001 -0.00034 -0.00022 -0.00056 2.86126 D95 -0.05596 -0.00001 0.00007 0.00000 0.00007 -0.05588 D96 3.06978 0.00003 0.00048 0.00048 0.00096 3.07074 D97 -2.62926 -0.00003 -0.00004 -0.00176 -0.00180 -2.63106 D98 0.49648 0.00001 0.00036 -0.00128 -0.00092 0.49556 D99 -3.03892 0.00003 -0.00006 0.00046 0.00040 -3.03852 D100 0.12098 -0.00002 -0.00053 -0.00009 -0.00063 0.12036 D101 0.66840 -0.00003 -0.00049 -0.00111 -0.00160 0.66680 D102 2.97066 -0.00002 -0.00040 -0.00043 -0.00083 2.96983 D103 -2.49008 0.00001 -0.00006 -0.00059 -0.00065 -2.49073 D104 -0.18782 0.00003 0.00003 0.00009 0.00012 -0.18770 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016594 0.001800 NO RMS Displacement 0.004625 0.001200 NO Predicted change in Energy=-2.176586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.378101 -6.824180 1.910906 2 6 0 6.846793 -7.019524 3.339089 3 8 0 5.425504 -7.800647 1.632625 4 7 0 6.048462 -3.233150 1.047190 5 6 0 3.987425 -4.028676 1.988285 6 6 0 4.512471 -5.243857 2.106211 7 7 0 5.796991 -5.489222 1.702240 8 6 0 6.614007 -4.468016 1.210346 9 1 0 7.212267 -6.883939 1.233335 10 1 0 7.288827 -8.002821 3.446737 11 1 0 7.587051 -6.269466 3.588081 12 1 0 6.013795 -6.940736 4.029785 13 1 0 5.277701 -7.842609 0.696669 14 6 0 4.831754 -3.014306 1.408490 15 8 0 7.761659 -4.703935 0.945672 16 7 0 4.289716 -1.796440 1.245327 17 8 0 2.712614 -3.757274 2.405674 18 1 0 4.838398 -1.085736 0.815551 19 6 0 2.940206 -1.551424 1.529904 20 6 0 2.171142 -2.545407 2.101156 21 6 0 0.837288 -2.330982 2.397265 22 6 0 2.368050 -0.314875 1.242526 23 6 0 0.282459 -1.100265 2.110147 24 6 0 1.033319 -0.085076 1.531593 25 8 0 3.220553 0.573789 0.681377 26 1 0 0.574040 0.858305 1.306691 27 6 0 2.841258 1.918930 0.484736 28 6 0 2.135682 2.095112 -0.857636 29 1 0 3.767406 2.479589 0.492799 30 1 0 2.224185 2.268306 1.298571 31 7 0 1.739545 3.463084 -1.115542 32 1 0 1.254944 1.473880 -0.904770 33 1 0 2.802337 1.782906 -1.652744 34 1 0 2.475089 4.101436 -1.325692 35 1 0 3.961914 -6.072732 2.501691 36 1 0 0.266761 -3.123593 2.842695 37 1 0 -0.753305 -0.920794 2.332780 38 6 0 0.658773 4.015112 -0.472372 39 7 0 -0.055801 3.331332 0.315200 40 7 0 0.495117 5.356503 -0.784344 41 1 0 -0.858315 3.839821 0.633630 42 1 0 0.687409 5.592849 -1.734791 43 1 0 -0.359589 5.757729 -0.465084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515763 0.000000 3 O 1.392253 2.354195 0.000000 4 N 3.708122 4.497417 4.646809 0.000000 5 C 3.679153 4.352680 4.052447 2.401332 0.000000 6 C 2.452782 3.181515 2.755919 2.742943 1.329001 7 N 1.470831 2.474507 2.342121 2.362666 2.342978 8 C 2.469402 3.331055 3.563326 1.367975 2.774372 9 H 1.076340 2.141531 2.047513 3.836320 4.372880 10 H 2.139483 1.083445 2.608418 5.481431 5.368441 11 H 2.140603 1.082851 3.292508 4.247658 4.531864 12 H 2.153126 1.084967 2.613792 4.758495 4.093164 13 H 1.929365 3.181494 0.948483 4.686582 4.228376 14 C 4.142313 4.881533 4.828234 1.287947 1.441528 15 O 2.709493 3.453604 3.939435 2.260212 3.973394 16 N 5.484754 6.180865 6.122950 2.279601 2.371971 17 O 4.804842 5.348362 4.930136 3.639790 1.368582 18 H 6.041542 6.753646 6.789870 2.475742 3.280299 19 C 6.306049 6.959504 6.726073 3.566857 2.728289 20 C 6.003549 6.588772 6.199028 4.076450 2.347704 21 C 7.150244 7.680079 7.180086 5.458291 3.601776 22 C 7.674523 8.331089 8.095492 4.701055 4.119570 23 C 8.364195 8.924036 8.460145 6.239060 4.724110 24 C 8.609652 9.227681 8.878712 5.941101 4.948464 25 O 8.137064 8.824481 8.711938 4.756435 4.845492 26 H 9.647424 10.273182 9.930780 6.839345 5.999863 27 C 9.538617 10.202334 10.122557 6.094788 6.240864 28 C 10.257521 11.085291 10.721492 6.879578 7.002072 29 H 9.766620 10.383503 10.475292 6.176241 6.681497 30 H 10.015153 10.573364 10.570897 6.704797 6.575463 31 N 11.683467 12.482500 12.165951 8.251286 8.415057 32 H 10.150497 11.018940 10.480878 6.996006 6.790755 33 H 9.978358 10.897651 10.465139 6.556508 6.959599 34 H 12.044840 12.827616 12.614126 8.496806 8.908891 35 H 2.598396 3.149632 2.425502 3.812149 2.107700 36 H 7.204933 7.662996 7.067654 6.055073 3.923332 37 H 9.267411 9.796359 9.273633 7.298203 5.679096 38 C 12.485231 13.212949 12.913748 9.159428 9.046396 39 N 12.127481 12.803512 12.478031 8.993901 8.562512 40 N 13.792858 14.509051 14.256965 10.391165 10.390635 41 H 12.950602 13.587258 13.265929 9.894520 9.339676 42 H 14.137104 14.924953 14.600506 10.694792 10.831674 43 H 14.468802 15.154599 14.889501 11.143877 10.985867 6 7 8 9 10 6 C 0.000000 7 N 1.368717 0.000000 8 C 2.412665 1.397261 0.000000 9 H 3.277297 2.041596 2.489002 0.000000 10 H 4.137274 3.403971 4.236941 2.481311 0.000000 11 H 3.563825 2.714681 3.137780 2.462290 1.764493 12 H 2.972122 2.751611 3.797873 3.042975 1.758884 13 H 3.053833 2.611372 3.665714 2.224771 3.410743 14 C 2.357892 2.672673 2.308454 4.546601 5.922578 15 O 3.492218 2.246996 1.201172 2.266495 4.166719 16 N 3.560257 4.014634 3.541309 5.867205 7.236023 17 O 2.353528 3.606639 4.141839 5.603329 6.328523 18 H 4.366006 4.593018 3.840373 6.279248 7.795755 19 C 4.054407 4.867974 4.701642 6.839165 8.012819 20 C 3.572602 4.687426 4.922298 6.707378 7.601622 21 C 4.698566 5.920827 6.272652 7.919881 8.654103 22 C 5.444205 6.224375 5.939509 8.162055 9.390267 23 C 5.921349 7.059702 7.227717 9.068734 9.925771 24 C 6.248817 7.206003 7.103340 9.192002 10.270824 25 O 6.127333 6.666356 6.100421 8.476801 9.887179 26 H 7.306631 8.229628 8.053582 10.198715 11.322001 27 C 7.531777 8.068420 7.453404 9.856806 11.269226 28 C 8.264018 8.802288 8.210152 10.524602 12.126450 29 H 7.925266 8.311673 7.542361 10.004555 11.445831 30 H 7.894374 8.550271 8.040918 10.423474 11.651664 31 N 9.689151 10.224801 9.595441 11.938543 13.530554 32 H 8.050185 8.712720 8.276436 10.484004 12.047872 33 H 8.150442 8.550305 7.861306 10.143527 11.911916 34 H 10.161860 10.591701 9.848738 12.233885 13.873038 35 H 1.070772 2.084973 3.358018 3.582120 3.960644 36 H 4.802498 6.122114 6.690259 8.060416 8.572114 37 H 6.816789 8.010898 8.253479 10.010905 10.773666 38 C 10.355124 11.021007 10.500467 12.831486 14.274023 39 N 9.879813 10.676199 10.301332 12.570583 13.864094 40 N 11.698807 12.325694 11.744819 14.107429 15.573313 41 H 10.654908 11.509391 11.188760 13.434768 14.647104 42 H 12.116873 12.678064 12.042400 14.389364 15.977146 43 H 12.303797 13.003641 12.490154 14.833388 16.222001 11 12 13 14 15 11 H 0.000000 12 H 1.766590 0.000000 13 H 4.020962 3.530562 0.000000 14 C 4.789399 4.866751 4.900823 0.000000 15 O 3.076313 4.191666 4.010402 3.413706 0.000000 16 N 6.030661 6.098315 6.150878 1.342991 4.538469 17 O 5.609753 4.865179 5.117649 2.457058 5.340471 18 H 6.489459 6.781880 6.772182 2.017673 4.653359 19 C 6.934636 6.688875 6.762927 2.394310 5.790169 20 C 6.738815 6.148538 6.299495 2.788998 6.103136 21 C 7.904998 7.121178 7.279239 4.171375 7.462234 22 C 8.258133 8.059920 8.088932 3.658458 6.960100 23 C 9.069840 8.405018 8.509381 4.985174 8.383369 24 C 9.242685 8.834375 8.882071 4.798297 8.182158 25 O 8.622376 8.688045 8.664170 3.999886 6.967486 26 H 10.256324 9.890967 9.909716 5.756354 9.095643 27 C 9.960077 10.056145 10.063241 5.399279 8.263483 28 C 10.929227 10.980583 10.537858 6.205666 9.007251 29 H 10.035757 10.310143 10.434094 5.670467 8.231777 30 H 10.339040 10.326042 10.579076 5.892155 8.910685 31 N 12.289830 12.368633 11.984213 7.608487 10.354451 32 H 10.965432 10.853675 10.273468 6.187775 9.161161 33 H 10.733146 10.895253 10.212625 6.041765 8.568882 34 H 12.563158 12.772359 12.434018 7.978935 10.518625 35 H 3.789534 2.701615 2.849888 3.362392 4.328148 36 H 8.002422 7.000584 7.209997 4.786236 7.891114 37 H 9.987272 9.214834 9.325310 6.035726 9.420235 38 C 13.048404 12.999088 12.779151 8.388333 11.335061 39 N 12.700404 12.496140 12.387442 8.083971 11.228343 40 N 14.303034 14.312713 14.116766 9.679121 12.530283 41 H 13.500025 13.228008 13.195978 8.941832 12.140720 42 H 14.719122 14.788222 14.404663 10.056785 12.777075 43 H 14.974333 14.902177 14.768138 10.363827 13.318833 16 17 18 19 20 16 N 0.000000 17 O 2.771016 0.000000 18 H 0.995420 3.766241 0.000000 19 C 1.400783 2.384230 2.080937 0.000000 20 C 2.404528 1.361817 3.301163 1.380505 0.000000 21 C 3.678581 2.356104 4.478989 2.404640 1.383049 22 C 2.426488 3.649898 2.622815 1.392481 2.398186 23 C 4.158207 3.612850 4.736325 2.757507 2.378159 24 C 3.689829 4.131475 3.999083 2.405493 2.769886 25 O 2.660664 4.689277 2.321519 2.305454 3.584191 26 H 4.567022 5.204310 4.712247 3.384577 3.842807 27 C 4.059619 5.993818 3.622986 3.625675 4.795016 28 C 4.920010 6.725509 4.496891 4.432249 5.503647 29 H 4.373045 6.608339 3.736674 4.243690 5.512300 30 H 4.559761 6.145882 4.279839 3.893140 4.880450 31 N 6.303941 8.091934 5.832990 5.795279 6.829011 32 H 4.952550 6.359939 4.727820 4.233226 5.101929 33 H 4.839714 6.868217 4.297340 4.611508 5.764067 34 H 6.684905 8.702807 6.089081 6.350243 7.484397 35 H 4.469069 2.632739 5.336799 4.736084 3.976093 36 H 4.527371 2.564125 5.400189 3.367855 2.123875 37 H 5.232721 4.479233 5.796235 3.832014 3.353417 38 C 7.064586 8.538817 6.719127 6.340376 7.207684 39 N 6.785477 7.891929 6.611658 5.856011 6.533374 40 N 8.347643 9.907293 7.932604 7.684638 8.577608 41 H 7.657927 8.579484 7.533044 6.655644 7.218198 42 H 8.744102 10.424477 8.266708 8.171534 9.118507 43 H 9.033660 10.402642 8.688619 8.263917 9.051644 21 22 23 24 25 21 C 0.000000 22 C 2.782327 0.000000 23 C 1.380195 2.391504 0.000000 24 C 2.414935 1.384873 1.388929 0.000000 25 O 4.130608 1.353282 3.670999 2.437409 0.000000 26 H 3.380859 2.144514 2.136951 1.073074 2.734227 27 C 5.073009 2.405838 4.278428 2.894926 1.411360 28 C 5.645398 3.205107 4.738418 3.417139 2.420730 29 H 5.945938 3.213925 5.251288 3.889966 1.991653 30 H 4.927887 2.587791 3.971930 2.647805 2.060356 31 N 6.835575 4.497608 5.775147 4.482802 3.710839 32 H 5.055180 3.008243 4.081871 2.900918 2.681351 33 H 6.098202 3.601649 5.368595 4.093749 2.661765 34 H 7.610441 5.109893 6.608352 5.269693 4.126541 35 H 4.875949 6.105639 6.198155 6.735709 6.931046 36 H 1.073378 3.855497 2.151913 3.396937 5.202578 37 H 2.126682 3.361346 1.074515 2.128931 4.555486 38 C 6.967036 4.960976 5.742656 4.579050 4.442584 39 N 6.098721 4.475467 4.793256 3.786507 4.297979 40 N 8.326893 6.307187 7.079065 5.938351 5.696551 41 H 6.638094 5.295440 5.280712 4.448532 5.225554 42 H 8.937755 6.825699 7.729509 6.559555 6.119285 43 H 8.663302 6.872587 7.353646 6.329714 6.403516 26 27 28 29 30 26 H 0.000000 27 C 2.634542 0.000000 28 C 2.941552 1.526709 0.000000 29 H 3.672679 1.082661 2.152678 0.000000 30 H 2.170518 1.079430 2.164962 1.753693 0.000000 31 N 3.743058 2.481748 1.447338 2.768799 2.736843 32 H 2.394393 2.155270 1.078819 3.045836 2.534808 33 H 3.818174 2.142158 1.083558 2.453586 3.046331 34 H 4.589262 2.859207 2.087968 2.758149 3.210930 35 H 7.806728 8.318091 9.018530 8.787245 8.604657 36 H 4.278930 6.133110 6.664848 7.012287 5.940405 37 H 2.445383 4.939654 5.255539 5.948526 4.483904 38 C 3.624593 3.173842 2.452771 3.599026 2.939062 39 N 2.737812 3.227471 2.776037 3.920959 2.700996 40 N 4.961093 4.351075 3.651506 4.540442 4.106723 41 H 3.375513 4.171191 3.772520 4.823626 3.523296 42 H 5.628443 4.802400 3.886008 4.913342 4.755581 43 H 5.292939 5.087627 4.449184 5.356849 4.686410 31 32 33 34 35 31 N 0.000000 32 H 2.058202 0.000000 33 H 2.059396 1.746250 0.000000 34 H 0.996334 2.927453 2.364241 0.000000 35 H 10.438155 8.711086 8.961864 10.971472 0.000000 36 H 7.824388 6.013049 7.121225 8.628627 4.740028 37 H 6.109305 4.499917 5.986400 7.002124 6.986006 38 C 1.373488 2.645798 3.312233 2.008634 11.023628 39 N 2.299488 2.580020 3.799919 3.113036 10.457495 40 N 2.289831 3.958106 4.341426 2.405939 12.387257 41 H 3.154427 3.525651 4.781086 3.875432 11.179579 42 H 2.454864 4.239922 4.358362 2.363784 12.835729 43 H 3.177240 4.599065 5.216084 3.394017 12.939743 36 37 38 39 40 36 H 0.000000 37 H 2.480498 0.000000 38 C 7.880637 5.850300 0.000000 39 N 6.939620 4.757911 1.264295 0.000000 40 N 9.226028 7.118952 1.386882 2.369352 0.000000 41 H 7.391542 5.055848 1.885610 1.001992 2.478458 42 H 9.854273 7.813344 2.020836 3.141542 0.998091 43 H 9.497978 7.251601 2.018373 2.566814 0.996710 41 42 43 41 H 0.000000 42 H 3.327430 0.000000 43 H 2.265893 1.653949 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.901961 -0.347003 -0.328615 2 6 0 -6.574868 -0.019343 0.989479 3 8 0 -6.242009 0.645040 -1.244360 4 7 0 -2.482717 -1.693781 0.166483 5 6 0 -2.392814 0.701494 0.021672 6 6 0 -3.708236 0.737763 -0.164321 7 7 0 -4.439042 -0.419131 -0.194415 8 6 0 -3.843064 -1.663649 0.025406 9 1 0 -6.207742 -1.320387 -0.671442 10 1 0 -7.649750 0.001396 0.855125 11 1 0 -6.324700 -0.772435 1.726253 12 1 0 -6.255871 0.952521 1.351247 13 1 0 -6.021874 0.357167 -2.120881 14 6 0 -1.797906 -0.602993 0.171336 15 8 0 -4.529632 -2.647973 0.075861 16 7 0 -0.463183 -0.646677 0.313571 17 8 0 -1.646807 1.847574 0.076346 18 1 0 -0.021617 -1.535999 0.384173 19 6 0 0.321575 0.509777 0.218893 20 6 0 -0.289242 1.741450 0.093693 21 6 0 0.459549 2.900688 0.002558 22 6 0 1.711307 0.428250 0.250550 23 6 0 1.836109 2.807003 0.037819 24 6 0 2.475155 1.579768 0.158799 25 8 0 2.190412 -0.831569 0.371731 26 1 0 3.547176 1.533760 0.170710 27 6 0 3.565379 -1.067918 0.585137 28 6 0 4.315326 -1.155099 -0.741822 29 1 0 3.613757 -2.018494 1.101103 30 1 0 3.991856 -0.310547 1.225196 31 7 0 5.730078 -1.413128 -0.578469 32 1 0 4.201378 -0.238916 -1.299922 33 1 0 3.893941 -1.957518 -1.335670 34 1 0 5.978083 -2.332129 -0.284169 35 1 0 -4.243830 1.653474 -0.309801 36 1 0 -0.045473 3.843076 -0.092299 37 1 0 2.430185 3.699436 -0.034413 38 6 0 6.581909 -0.420458 -0.159590 39 7 0 6.169495 0.758328 0.037435 40 7 0 7.875937 -0.885335 0.021574 41 1 0 6.918742 1.389654 0.247303 42 1 0 8.179699 -1.554925 -0.653380 43 1 0 8.557038 -0.174004 0.175003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6595509 0.0795756 0.0726067 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.4711374996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000393 0.000009 -0.000104 Ang= 0.05 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(RHF) = -1204.64802825 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0014 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 0.000045542 -0.000013475 0.000008241 2 6 -0.000000973 -0.000001824 0.000003199 3 8 -0.000003053 0.000006418 0.000018977 4 7 0.000047890 -0.000005447 0.000000744 5 6 0.000033481 0.000057339 0.000010193 6 6 0.000082628 -0.000029413 0.000006239 7 7 -0.000100437 -0.000001662 0.000044308 8 6 -0.000004665 0.000027161 -0.000034575 9 1 -0.000000732 0.000008635 0.000020878 10 1 0.000000749 -0.000002935 -0.000003549 11 1 0.000002378 0.000002068 0.000005327 12 1 0.000002436 -0.000012991 -0.000010134 13 1 -0.000025443 -0.000001696 -0.000028522 14 6 -0.000043197 -0.000008477 0.000061919 15 8 0.000017928 0.000005094 -0.000014568 16 7 -0.000036323 -0.000015273 -0.000105131 17 8 -0.000038299 -0.000048519 -0.000080821 18 1 0.000014416 -0.000017318 0.000035557 19 6 0.000031358 -0.000001850 0.000012059 20 6 0.000021703 0.000042722 0.000034853 21 6 -0.000011560 0.000015169 0.000013215 22 6 -0.000082127 0.000039019 -0.000047634 23 6 -0.000030371 -0.000032912 0.000032765 24 6 0.000053567 0.000032357 -0.000018788 25 8 0.000024690 0.000083759 0.000009222 26 1 -0.000015798 -0.000007078 0.000011611 27 6 0.000022108 -0.000140578 0.000004724 28 6 -0.000023961 0.000037332 -0.000040911 29 1 0.000003420 0.000018805 0.000001468 30 1 -0.000001943 0.000001406 0.000014444 31 7 0.000026599 -0.000035821 0.000021869 32 1 -0.000008751 0.000004164 -0.000004525 33 1 0.000017461 -0.000014935 0.000022090 34 1 -0.000004487 0.000001029 0.000004439 35 1 -0.000009562 0.000005832 -0.000001544 36 1 0.000002368 0.000000910 -0.000001557 37 1 0.000006602 0.000007094 -0.000006122 38 6 -0.000007679 -0.000086333 -0.000011121 39 7 0.000008478 0.000005149 0.000009421 40 7 -0.000008168 0.000091417 -0.000001980 41 1 -0.000001586 -0.000005266 0.000003152 42 1 0.000004384 -0.000015061 -0.000013801 43 1 -0.000011072 0.000005986 0.000014367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140578 RMS 0.000033109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150400 RMS 0.000020634 Search for a local minimum. Step number 43 out of a maximum of 233 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 36 37 38 39 40 41 42 43 DE= -2.61D-06 DEPred=-2.18D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 2.5227D+00 7.2681D-02 Trust test= 1.20D+00 RLast= 2.42D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00222 0.00261 0.00302 0.00371 0.00545 Eigenvalues --- 0.00698 0.00773 0.00956 0.01022 0.01172 Eigenvalues --- 0.01275 0.01439 0.01459 0.01584 0.01831 Eigenvalues --- 0.01838 0.01926 0.01974 0.02092 0.02131 Eigenvalues --- 0.02150 0.02310 0.02334 0.02444 0.02556 Eigenvalues --- 0.02690 0.02774 0.03027 0.03151 0.04089 Eigenvalues --- 0.04491 0.04950 0.05364 0.05465 0.05554 Eigenvalues --- 0.05645 0.05695 0.06098 0.06466 0.08342 Eigenvalues --- 0.08624 0.09689 0.11925 0.13396 0.14022 Eigenvalues --- 0.14467 0.15058 0.15229 0.15786 0.15836 Eigenvalues --- 0.15937 0.15997 0.16017 0.16078 0.16135 Eigenvalues --- 0.16164 0.16234 0.16848 0.18984 0.20646 Eigenvalues --- 0.21782 0.22338 0.22643 0.22892 0.23579 Eigenvalues --- 0.23669 0.23831 0.24718 0.24753 0.24893 Eigenvalues --- 0.25093 0.25213 0.25418 0.25944 0.26564 Eigenvalues --- 0.27954 0.28660 0.29746 0.31554 0.32807 Eigenvalues --- 0.33406 0.33565 0.33605 0.33619 0.33824 Eigenvalues --- 0.33949 0.34027 0.34905 0.34954 0.35238 Eigenvalues --- 0.36585 0.37385 0.38091 0.38690 0.38870 Eigenvalues --- 0.38935 0.38937 0.39477 0.39787 0.40768 Eigenvalues --- 0.41697 0.41994 0.42621 0.43519 0.43877 Eigenvalues --- 0.44146 0.45280 0.46971 0.47421 0.48487 Eigenvalues --- 0.48997 0.49755 0.49981 0.51955 0.56128 Eigenvalues --- 0.56620 0.57107 0.57517 0.58474 0.61761 Eigenvalues --- 0.68735 0.76032 0.85951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.32866377D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35799 -0.11315 -0.42019 0.02318 0.06345 RFO-DIIS coefs: 0.04032 0.03422 0.01418 Iteration 1 RMS(Cart)= 0.00221975 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86438 -0.00000 0.00010 -0.00007 0.00004 2.86441 R2 2.63098 0.00002 0.00006 -0.00004 0.00002 2.63100 R3 2.77947 0.00002 0.00009 0.00006 0.00015 2.77962 R4 2.03399 -0.00001 0.00003 -0.00005 -0.00002 2.03397 R5 2.04741 0.00000 0.00001 0.00000 0.00001 2.04743 R6 2.04629 0.00000 -0.00000 -0.00002 -0.00002 2.04627 R7 2.05029 -0.00001 -0.00001 -0.00003 -0.00004 2.05025 R8 1.79237 0.00003 0.00004 0.00001 0.00006 1.79243 R9 2.58510 -0.00001 -0.00004 -0.00002 -0.00006 2.58504 R10 2.43387 0.00003 0.00005 0.00001 0.00007 2.43394 R11 2.51145 0.00003 -0.00002 0.00006 0.00004 2.51149 R12 2.72409 -0.00004 -0.00003 -0.00009 -0.00012 2.72397 R13 2.58625 0.00001 -0.00004 0.00007 0.00004 2.58628 R14 2.58650 -0.00006 0.00003 -0.00020 -0.00017 2.58633 R15 2.02347 -0.00000 -0.00002 -0.00001 -0.00003 2.02344 R16 2.64044 0.00005 0.00005 0.00010 0.00015 2.64059 R17 2.26989 0.00002 0.00003 0.00000 0.00003 2.26992 R18 2.53788 -0.00000 -0.00004 0.00000 -0.00004 2.53784 R19 1.88107 -0.00002 -0.00008 0.00003 -0.00005 1.88102 R20 2.64710 0.00000 0.00006 -0.00008 -0.00002 2.64708 R21 2.57346 0.00002 -0.00002 0.00006 0.00004 2.57350 R22 2.60878 -0.00000 0.00000 -0.00005 -0.00005 2.60873 R23 2.63141 0.00001 0.00024 -0.00013 0.00011 2.63152 R24 2.61358 0.00002 0.00003 0.00003 0.00006 2.61365 R25 2.60819 -0.00001 -0.00009 0.00001 -0.00009 2.60810 R26 2.02839 -0.00000 -0.00003 0.00002 -0.00002 2.02838 R27 2.61703 -0.00001 0.00009 -0.00014 -0.00005 2.61698 R28 2.55733 -0.00002 0.00000 0.00010 0.00010 2.55743 R29 2.62469 0.00003 0.00006 0.00004 0.00010 2.62479 R30 2.03054 -0.00001 -0.00000 -0.00001 -0.00001 2.03052 R31 2.02782 -0.00000 -0.00004 0.00001 -0.00003 2.02778 R32 2.66708 -0.00013 -0.00036 -0.00003 -0.00039 2.66670 R33 2.88506 -0.00000 0.00019 -0.00009 0.00010 2.88516 R34 2.04593 0.00001 0.00011 -0.00005 0.00007 2.04600 R35 2.03983 0.00001 -0.00008 0.00018 0.00010 2.03992 R36 2.73507 -0.00004 0.00006 -0.00023 -0.00016 2.73491 R37 2.03867 0.00000 -0.00003 0.00003 -0.00001 2.03867 R38 2.04763 -0.00000 0.00005 -0.00002 0.00002 2.04765 R39 1.88280 -0.00000 -0.00005 -0.00001 -0.00005 1.88274 R40 2.59552 0.00001 0.00008 -0.00020 -0.00012 2.59539 R41 2.38917 0.00000 0.00012 -0.00010 0.00002 2.38919 R42 2.62083 0.00008 -0.00002 0.00021 0.00018 2.62101 R43 1.89349 -0.00000 -0.00001 0.00001 -0.00000 1.89349 R44 1.88612 0.00001 -0.00004 0.00006 0.00002 1.88613 R45 1.88351 0.00002 -0.00003 0.00006 0.00003 1.88354 A1 1.88547 -0.00001 0.00012 -0.00015 -0.00003 1.88544 A2 1.95283 0.00005 0.00010 0.00029 0.00039 1.95322 A3 1.92447 -0.00001 -0.00005 0.00002 -0.00003 1.92444 A4 1.91546 -0.00003 0.00015 -0.00039 -0.00024 1.91522 A5 1.94497 0.00002 -0.00013 0.00020 0.00008 1.94504 A6 1.84136 -0.00001 -0.00020 0.00004 -0.00016 1.84120 A7 1.91424 -0.00001 -0.00006 -0.00016 -0.00021 1.91403 A8 1.91641 0.00001 0.00012 0.00008 0.00019 1.91660 A9 1.93164 -0.00001 -0.00010 0.00005 -0.00005 1.93159 A10 1.90380 -0.00000 -0.00001 0.00000 -0.00001 1.90380 A11 1.89219 0.00000 -0.00003 -0.00009 -0.00012 1.89207 A12 1.90517 0.00000 0.00008 0.00012 0.00020 1.90536 A13 1.91228 0.00003 0.00015 0.00005 0.00020 1.91248 A14 2.10654 -0.00001 -0.00009 0.00003 -0.00004 2.10649 A15 2.03499 0.00001 0.00008 -0.00003 0.00005 2.03504 A16 2.12030 -0.00000 0.00004 -0.00011 -0.00007 2.12023 A17 2.12787 -0.00000 -0.00012 0.00014 0.00002 2.12789 A18 2.10423 0.00001 -0.00008 0.00007 -0.00000 2.10422 A19 2.13819 -0.00001 -0.00003 -0.00013 -0.00016 2.13803 A20 2.04068 0.00001 0.00011 0.00005 0.00016 2.04083 A21 2.08475 0.00001 0.00016 0.00016 0.00036 2.08511 A22 2.07404 -0.00000 -0.00014 -0.00007 -0.00018 2.07386 A23 2.11957 -0.00000 -0.00002 -0.00002 -0.00000 2.11957 A24 2.04879 -0.00000 0.00007 -0.00003 0.00005 2.04884 A25 2.14839 -0.00001 0.00003 -0.00010 -0.00007 2.14832 A26 2.08598 0.00001 -0.00011 0.00013 0.00002 2.08600 A27 2.14907 0.00000 0.00002 -0.00001 0.00002 2.14909 A28 2.09588 -0.00001 -0.00006 -0.00001 -0.00008 2.09580 A29 2.03821 0.00001 0.00003 0.00002 0.00006 2.03827 A30 2.06853 -0.00002 -0.00013 0.00010 -0.00003 2.06851 A31 2.12089 0.00001 0.00019 0.00001 0.00022 2.12111 A32 2.08732 0.00002 0.00029 0.00002 0.00032 2.08764 A33 2.06991 0.00000 0.00015 0.00001 0.00016 2.07007 A34 2.08843 -0.00001 -0.00016 0.00013 -0.00002 2.08840 A35 2.10511 0.00002 0.00013 -0.00008 0.00004 2.10515 A36 2.08965 -0.00001 0.00003 -0.00005 -0.00002 2.08963 A37 2.10803 -0.00000 0.00005 0.00002 0.00007 2.10810 A38 2.06412 -0.00001 -0.00016 0.00006 -0.00011 2.06402 A39 2.11092 0.00001 0.00012 -0.00008 0.00004 2.11095 A40 2.07305 0.00000 -0.00010 0.00010 0.00000 2.07305 A41 2.07943 -0.00000 0.00001 -0.00003 -0.00002 2.07941 A42 2.13071 0.00000 0.00008 -0.00007 0.00002 2.13073 A43 2.09473 0.00001 -0.00024 0.00019 -0.00005 2.09468 A44 1.99311 -0.00001 0.00047 -0.00039 0.00008 1.99319 A45 2.19534 0.00000 -0.00023 0.00020 -0.00004 2.19531 A46 2.11892 -0.00001 0.00004 -0.00008 -0.00004 2.11889 A47 2.08671 0.00001 0.00013 0.00000 0.00013 2.08684 A48 2.07754 -0.00001 -0.00017 0.00007 -0.00010 2.07744 A49 2.07910 0.00000 0.00014 -0.00008 0.00006 2.07916 A50 2.11138 0.00002 0.00011 0.00006 0.00017 2.11155 A51 2.09266 -0.00002 -0.00025 0.00002 -0.00023 2.09243 A52 2.11103 -0.00015 0.00090 -0.00134 -0.00045 2.11059 A53 1.93552 -0.00001 0.00002 -0.00002 0.00001 1.93553 A54 1.83654 0.00002 0.00046 -0.00016 0.00031 1.83685 A55 1.93592 -0.00001 0.00034 -0.00042 -0.00007 1.93585 A56 1.91998 0.00000 -0.00023 0.00011 -0.00013 1.91986 A57 1.94053 0.00001 -0.00031 0.00036 0.00005 1.94058 A58 1.89209 -0.00001 -0.00027 0.00011 -0.00016 1.89193 A59 1.97386 -0.00002 0.00008 -0.00021 -0.00012 1.97374 A60 1.92758 0.00002 -0.00007 0.00010 0.00003 1.92761 A61 1.90456 -0.00002 -0.00001 -0.00012 -0.00014 1.90443 A62 1.88918 -0.00001 0.00010 -0.00022 -0.00011 1.88907 A63 1.88596 0.00004 -0.00014 0.00043 0.00029 1.88625 A64 1.88000 0.00000 0.00003 0.00003 0.00007 1.88007 A65 2.02761 0.00002 0.00040 -0.00008 0.00033 2.02794 A66 2.10808 -0.00004 0.00018 -0.00014 0.00004 2.10812 A67 2.00664 0.00001 0.00049 -0.00025 0.00024 2.00688 A68 2.11656 -0.00002 -0.00003 -0.00005 -0.00008 2.11648 A69 1.95654 0.00002 0.00014 -0.00003 0.00011 1.95665 A70 2.20997 -0.00000 -0.00011 0.00008 -0.00003 2.20994 A71 1.95646 0.00001 -0.00014 0.00014 0.00000 1.95646 A72 2.00480 -0.00002 0.00016 -0.00018 -0.00002 2.00478 A73 2.00257 0.00000 0.00003 -0.00004 -0.00001 2.00256 A74 1.95510 0.00001 -0.00003 0.00010 0.00007 1.95517 D1 1.05485 0.00001 0.00055 0.00117 0.00172 1.05656 D2 -3.13655 0.00001 0.00058 0.00112 0.00170 -3.13485 D3 -1.03209 0.00002 0.00069 0.00135 0.00203 -1.03006 D4 -3.11804 -0.00001 0.00088 0.00076 0.00164 -3.11639 D5 -1.02624 -0.00001 0.00091 0.00071 0.00162 -1.02462 D6 1.07821 -0.00000 0.00102 0.00094 0.00196 1.08017 D7 -1.07444 -0.00000 0.00066 0.00100 0.00167 -1.07277 D8 1.01735 0.00000 0.00069 0.00095 0.00164 1.01900 D9 3.12181 0.00001 0.00080 0.00118 0.00198 3.12379 D10 -2.89373 0.00001 0.00127 -0.00053 0.00074 -2.89299 D11 1.25603 -0.00003 0.00098 -0.00055 0.00043 1.25646 D12 -0.77712 -0.00000 0.00120 -0.00048 0.00073 -0.77640 D13 -1.38650 0.00000 -0.00039 0.00021 -0.00019 -1.38668 D14 1.65120 0.00001 0.00071 0.00098 0.00170 1.65290 D15 0.70632 -0.00000 -0.00008 -0.00006 -0.00013 0.70619 D16 -2.53916 0.00001 0.00103 0.00072 0.00175 -2.53742 D17 2.80370 -0.00000 -0.00026 -0.00000 -0.00026 2.80343 D18 -0.44179 0.00001 0.00085 0.00077 0.00162 -0.44017 D19 0.06757 -0.00001 -0.00053 -0.00035 -0.00088 0.06668 D20 -3.08051 -0.00001 -0.00048 -0.00024 -0.00071 -3.08123 D21 -0.00881 0.00000 0.00012 0.00020 0.00031 -0.00850 D22 3.13905 0.00001 0.00118 -0.00001 0.00117 3.14022 D23 0.01120 -0.00001 -0.00033 -0.00008 -0.00040 0.01079 D24 -3.11541 0.00000 -0.00043 0.00035 -0.00008 -3.11549 D25 -3.12314 -0.00001 0.00013 -0.00046 -0.00033 -3.12347 D26 0.03344 -0.00000 0.00004 -0.00004 -0.00001 0.03343 D27 -0.03257 0.00000 0.00033 0.00003 0.00036 -0.03221 D28 3.10294 -0.00000 -0.00070 0.00022 -0.00048 3.10247 D29 3.10174 0.00001 -0.00014 0.00042 0.00028 3.10202 D30 -0.04594 -0.00000 -0.00116 0.00061 -0.00055 -0.04649 D31 -2.99410 -0.00003 -0.00069 -0.00149 -0.00218 -2.99628 D32 0.15513 -0.00003 -0.00020 -0.00190 -0.00211 0.15303 D33 3.08397 0.00002 0.00103 0.00070 0.00174 3.08571 D34 0.04906 0.00000 -0.00009 -0.00009 -0.00018 0.04888 D35 -0.07180 0.00001 0.00112 0.00030 0.00143 -0.07037 D36 -3.10671 -0.00001 0.00001 -0.00049 -0.00049 -3.10720 D37 -3.12427 -0.00001 -0.00062 -0.00050 -0.00111 -3.12538 D38 0.02356 -0.00001 -0.00068 -0.00060 -0.00127 0.02229 D39 -0.08873 0.00000 0.00052 0.00031 0.00083 -0.08790 D40 3.05911 0.00001 0.00047 0.00020 0.00067 3.05978 D41 0.03405 -0.00002 -0.00268 -0.00006 -0.00274 0.03131 D42 3.05339 0.00002 0.00103 0.00122 0.00225 3.05563 D43 -3.10166 -0.00001 -0.00169 -0.00025 -0.00193 -3.10359 D44 -0.08232 0.00003 0.00202 0.00103 0.00305 -0.07927 D45 0.10076 -0.00002 -0.00157 -0.00138 -0.00296 0.09780 D46 -3.04137 -0.00003 -0.00123 -0.00159 -0.00282 -3.04419 D47 3.11881 0.00001 0.00213 -0.00008 0.00206 3.12086 D48 -0.02332 0.00001 0.00247 -0.00029 0.00219 -0.02113 D49 -0.13671 0.00003 0.00072 0.00155 0.00227 -0.13444 D50 3.02126 0.00003 0.00051 0.00164 0.00215 3.02342 D51 0.01312 -0.00001 0.00011 0.00004 0.00016 0.01328 D52 3.13789 -0.00001 0.00032 -0.00005 0.00027 3.13817 D53 -3.12794 -0.00001 -0.00023 0.00025 0.00002 -3.12792 D54 -0.00317 -0.00000 -0.00002 0.00016 0.00014 -0.00303 D55 -3.13925 0.00001 -0.00019 -0.00005 -0.00024 -3.13948 D56 0.00405 -0.00001 -0.00080 0.00031 -0.00048 0.00357 D57 0.00181 0.00001 0.00015 -0.00026 -0.00010 0.00171 D58 -3.13808 -0.00001 -0.00045 0.00011 -0.00035 -3.13843 D59 3.12609 0.00000 0.00011 -0.00004 0.00007 3.12615 D60 -0.01460 0.00000 0.00009 -0.00007 0.00003 -0.01458 D61 0.00090 -0.00000 -0.00010 0.00005 -0.00005 0.00085 D62 -3.13979 -0.00000 -0.00011 0.00002 -0.00009 -3.13988 D63 0.00277 0.00000 0.00008 -0.00016 -0.00008 0.00269 D64 3.13902 0.00000 0.00009 -0.00016 -0.00006 3.13896 D65 -3.13976 0.00000 0.00009 -0.00013 -0.00004 -3.13979 D66 -0.00350 0.00000 0.00011 -0.00013 -0.00002 -0.00352 D67 0.00174 -0.00000 -0.00017 0.00015 -0.00002 0.00173 D68 -3.12972 -0.00001 -0.00007 0.00011 0.00004 -3.12968 D69 3.14142 0.00001 0.00052 -0.00026 0.00026 -3.14151 D70 0.00996 0.00001 0.00061 -0.00030 0.00032 0.01027 D71 -3.00280 -0.00000 -0.00042 0.00073 0.00031 -3.00248 D72 0.14061 -0.00002 -0.00107 0.00112 0.00005 0.14066 D73 -0.00408 -0.00000 0.00005 0.00006 0.00011 -0.00397 D74 3.12749 0.00000 -0.00004 0.00010 0.00006 3.12755 D75 -3.14037 0.00000 0.00004 0.00005 0.00010 -3.14027 D76 -0.00879 0.00001 -0.00006 0.00010 0.00004 -0.00875 D77 -1.52807 0.00001 -0.00202 0.00140 -0.00062 -1.52869 D78 2.67972 -0.00000 -0.00203 0.00138 -0.00066 2.67906 D79 0.63719 -0.00000 -0.00216 0.00155 -0.00061 0.63658 D80 -3.12940 -0.00003 -0.00076 -0.00069 -0.00145 -3.13085 D81 1.03366 -0.00001 -0.00090 -0.00034 -0.00124 1.03242 D82 -1.02979 -0.00001 -0.00089 -0.00036 -0.00125 -1.03104 D83 -1.10502 -0.00001 -0.00032 -0.00083 -0.00114 -1.10617 D84 3.05804 0.00001 -0.00046 -0.00047 -0.00093 3.05710 D85 0.99459 0.00001 -0.00045 -0.00050 -0.00095 0.99364 D86 0.99116 -0.00001 -0.00101 -0.00039 -0.00139 0.98977 D87 -1.12897 0.00000 -0.00115 -0.00004 -0.00118 -1.13015 D88 3.09077 0.00001 -0.00114 -0.00006 -0.00120 3.08957 D89 1.25702 -0.00000 0.00131 -0.00021 0.00111 1.25812 D90 -1.31173 0.00000 -0.00083 0.00073 -0.00010 -1.31183 D91 -2.88455 -0.00001 0.00135 -0.00037 0.00098 -2.88356 D92 0.82989 -0.00000 -0.00079 0.00056 -0.00022 0.82967 D93 -0.85317 0.00001 0.00137 -0.00022 0.00115 -0.85202 D94 2.86126 0.00001 -0.00077 0.00072 -0.00005 2.86121 D95 -0.05588 0.00001 -0.00014 0.00078 0.00064 -0.05524 D96 3.07074 0.00000 -0.00002 0.00081 0.00079 3.07153 D97 -2.63106 0.00001 -0.00223 0.00165 -0.00057 -2.63164 D98 0.49556 0.00000 -0.00211 0.00168 -0.00043 0.49514 D99 -3.03852 -0.00001 0.00010 -0.00011 -0.00000 -3.03852 D100 0.12036 0.00001 -0.00004 -0.00013 -0.00017 0.12018 D101 0.66680 0.00001 -0.00036 0.00039 0.00003 0.66683 D102 2.96983 0.00001 -0.00021 0.00031 0.00010 2.96993 D103 -2.49073 0.00000 -0.00023 0.00041 0.00018 -2.49055 D104 -0.18770 -0.00000 -0.00008 0.00034 0.00026 -0.18744 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007741 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-6.147916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.378010 -6.824474 1.912674 2 6 0 6.846142 -7.020809 3.340925 3 8 0 5.425275 -7.800564 1.633488 4 7 0 6.048758 -3.233950 1.046496 5 6 0 3.987241 -4.028652 1.987192 6 6 0 4.512412 -5.243613 2.107070 7 7 0 5.797070 -5.489342 1.704076 8 6 0 6.614144 -4.468687 1.210912 9 1 0 7.212430 -6.883971 1.235408 10 1 0 7.289428 -8.003667 3.447484 11 1 0 7.585245 -6.270121 3.591392 12 1 0 6.012566 -6.944267 4.031140 13 1 0 5.278134 -7.842533 0.697398 14 6 0 4.831787 -3.014849 1.406884 15 8 0 7.761792 -4.704937 0.946449 16 7 0 4.289509 -1.797450 1.241231 17 8 0 2.712032 -3.757028 2.403281 18 1 0 4.839027 -1.086771 0.812546 19 6 0 2.940499 -1.551346 1.527190 20 6 0 2.171246 -2.544727 2.099172 21 6 0 0.837749 -2.329406 2.396391 22 6 0 2.368947 -0.314337 1.240308 23 6 0 0.283507 -1.098377 2.109687 24 6 0 1.034643 -0.083673 1.530522 25 8 0 3.221630 0.573948 0.678710 26 1 0 0.575638 0.859932 1.306082 27 6 0 2.842608 1.919107 0.483133 28 6 0 2.136551 2.096350 -0.858906 29 1 0 3.768738 2.479865 0.491216 30 1 0 2.225901 2.268024 1.297509 31 7 0 1.739011 3.464216 -1.114723 32 1 0 1.256341 1.474423 -0.906641 33 1 0 2.803412 1.785692 -1.654462 34 1 0 2.473535 4.103622 -1.325099 35 1 0 3.961564 -6.071967 2.503196 36 1 0 0.267083 -3.121639 2.842295 37 1 0 -0.751948 -0.918103 2.333070 38 6 0 0.657825 4.014216 -0.470654 39 7 0 -0.055517 3.328685 0.316530 40 7 0 0.492079 5.355742 -0.781373 41 1 0 -0.858586 3.835775 0.635787 42 1 0 0.683570 5.593194 -1.731715 43 1 0 -0.363029 5.755470 -0.461268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515783 0.000000 3 O 1.392265 2.354192 0.000000 4 N 3.708170 4.498947 4.646208 0.000000 5 C 3.679395 4.354183 4.052206 2.401315 0.000000 6 C 2.453032 3.182314 2.756011 2.742977 1.329025 7 N 1.470912 2.474918 2.342000 2.362742 2.342915 8 C 2.469405 3.332283 3.562778 1.367943 2.774321 9 H 1.076329 2.141517 2.047567 3.835684 4.372627 10 H 2.139350 1.083451 2.609003 5.482171 5.370068 11 H 2.140751 1.082838 3.292584 4.249190 4.532469 12 H 2.153090 1.084944 2.612831 4.761918 4.096398 13 H 1.929526 3.181528 0.948513 4.685591 4.227962 14 C 4.142447 4.883222 4.827696 1.287984 1.441462 15 O 2.709405 3.454735 3.938812 2.260154 3.973379 16 N 5.484855 6.182925 6.122190 2.279564 2.371937 17 O 4.805134 5.349983 4.929955 3.639810 1.368601 18 H 6.041522 6.755296 6.789157 2.475593 3.280243 19 C 6.306422 6.961229 6.725931 3.567002 2.728428 20 C 6.003989 6.590290 6.199144 4.076550 2.347852 21 C 7.150812 7.681289 7.180598 5.458483 3.601969 22 C 7.675059 8.332744 8.095636 4.701352 4.119811 23 C 8.364805 8.925207 8.460724 6.239325 4.724316 24 C 8.610227 9.229027 8.879114 5.941370 4.948661 25 O 8.137693 8.826371 8.712067 4.756891 4.845845 26 H 9.648087 10.274527 9.931283 6.839760 6.000101 27 C 9.539017 10.203791 10.122524 6.095143 6.240850 28 C 10.259276 11.087896 10.722717 6.880991 7.002927 29 H 9.767270 10.385282 10.475502 6.176934 6.681802 30 H 10.014587 10.573769 10.570021 6.704399 6.574656 31 N 11.685143 12.484844 12.167024 8.252892 8.415431 32 H 10.151439 11.020738 10.481300 6.996484 6.790870 33 H 9.981841 10.901927 10.468098 6.559287 6.962017 34 H 12.047879 12.831385 12.616484 8.499803 8.910469 35 H 2.598883 3.150061 2.426291 3.812177 2.107618 36 H 7.205457 7.663953 7.068274 6.055186 3.923449 37 H 9.268131 9.797437 9.274469 7.298495 5.679354 38 C 12.485110 13.213447 12.912979 9.159685 9.045095 39 N 12.125370 12.802027 12.475322 8.992398 8.559522 40 N 13.793467 14.510220 14.256801 10.392334 10.389801 41 H 12.947574 13.584772 13.262229 9.892477 9.335821 42 H 14.138836 14.927225 14.601408 10.696831 10.831640 43 H 14.468316 15.154607 14.888201 11.144238 10.984026 6 7 8 9 10 6 C 0.000000 7 N 1.368625 0.000000 8 C 2.412652 1.397339 0.000000 9 H 3.277295 2.041539 2.488402 0.000000 10 H 4.138408 3.404179 4.237257 2.480509 0.000000 11 H 3.563598 2.714617 3.139249 2.463019 1.764482 12 H 2.974009 2.752902 3.800537 3.042930 1.758794 13 H 3.054159 2.611552 3.664896 2.224814 3.410900 14 C 2.357892 2.672678 2.308429 4.546094 5.923879 15 O 3.492232 2.247092 1.201187 2.265720 4.166524 16 N 3.560253 4.014602 3.541236 5.866532 7.237692 17 O 2.353518 3.606558 4.141821 5.603149 6.330628 18 H 4.365983 4.592962 3.840194 6.278486 7.796846 19 C 4.054629 4.868172 4.701763 6.838963 8.014559 20 C 3.572829 4.687586 4.922395 6.707359 7.603535 21 C 4.698879 5.921095 6.272848 7.920133 8.655992 22 C 5.444582 6.224771 5.939796 8.162073 9.391940 23 C 5.921708 7.060061 7.227983 9.069037 9.927519 24 C 6.249182 7.206392 7.103613 9.192181 10.272457 25 O 6.127834 6.666915 6.100865 8.476848 9.888810 26 H 7.307055 8.230130 8.053993 10.199022 11.323602 27 C 7.531930 8.068746 7.453727 9.856746 11.270448 28 C 8.265398 8.804034 8.211741 10.526009 12.128787 29 H 7.925665 8.312245 7.542988 10.004712 11.447236 30 H 7.893555 8.549577 8.040363 10.422492 11.652009 31 N 9.690098 10.226420 9.597210 11.940117 13.532671 32 H 8.050867 8.713672 8.277115 10.484566 12.049511 33 H 8.153584 8.553822 7.864432 10.146617 11.915776 34 H 10.164035 10.594656 9.851927 12.236851 13.876484 35 H 1.070756 2.084976 3.358078 3.582564 3.962047 36 H 4.802723 6.122280 6.690376 8.060711 8.574017 37 H 6.817228 8.011336 8.253799 10.011381 10.775475 38 C 10.354222 11.020840 10.500716 12.831367 14.274434 39 N 9.877060 10.674065 10.299675 12.568442 13.862658 40 N 11.698398 12.326242 11.745990 14.108193 15.574369 41 H 10.651178 11.506381 11.186445 13.431820 14.644731 42 H 12.117454 12.679714 12.044592 14.391299 15.979239 43 H 12.302281 13.003127 12.490416 14.833130 16.221969 11 12 13 14 15 11 H 0.000000 12 H 1.766684 0.000000 13 H 4.021249 3.529888 0.000000 14 C 4.790658 4.870450 4.899911 0.000000 15 O 3.078424 4.194009 4.009376 3.413697 0.000000 16 N 6.032405 6.102642 6.149484 1.342969 4.538406 17 O 5.610299 4.868465 5.117252 2.457031 5.340503 18 H 6.490825 6.785779 6.770996 2.017616 4.653129 19 C 6.935520 6.692605 6.762553 2.394428 5.790273 20 C 6.739189 6.151763 6.299561 2.789043 6.103236 21 C 7.904807 7.123769 7.279984 4.171486 7.462429 22 C 8.258857 8.063539 8.088995 3.658701 6.960351 23 C 9.069606 8.407647 8.510258 4.985344 8.383623 24 C 9.242819 8.837452 8.882636 4.798477 8.182405 25 O 8.623580 8.692046 8.664105 4.000289 6.967883 26 H 10.256456 9.894022 9.910442 5.756640 9.096039 27 C 9.960789 10.059641 10.063166 5.399450 8.263836 28 C 10.931206 10.984935 10.539119 6.206647 9.008893 29 H 10.036886 10.314073 10.434208 5.671015 8.232442 30 H 10.338491 10.328498 10.578262 5.891634 8.910192 31 N 12.291594 12.372538 11.985480 7.609339 10.356514 32 H 10.966553 10.857150 10.273919 6.187873 9.161841 33 H 10.736900 10.901234 10.215586 6.044115 8.571962 34 H 12.566463 12.777711 12.436514 7.981085 10.522182 35 H 3.788733 2.702245 2.851169 3.362314 4.328275 36 H 8.001849 7.002600 7.210967 4.786265 7.891244 37 H 9.986804 9.217198 9.326577 6.035915 9.420541 38 C 13.048255 13.001067 12.778658 8.387781 11.335703 39 N 12.698151 12.496140 12.385032 8.081772 11.227030 40 N 14.303663 14.315247 14.116924 9.679273 12.532014 41 H 13.496778 13.226884 13.192650 8.939015 12.138830 42 H 14.720966 14.791776 14.405880 10.057679 12.779879 43 H 14.973775 14.903464 14.767224 10.363136 13.319703 16 17 18 19 20 16 N 0.000000 17 O 2.771053 0.000000 18 H 0.995393 3.766273 0.000000 19 C 1.400773 2.384275 2.081094 0.000000 20 C 2.404480 1.361838 3.301227 1.380479 0.000000 21 C 3.678588 2.356075 4.479166 2.404672 1.383082 22 C 2.426557 3.649976 2.623152 1.392538 2.398202 23 C 4.158241 3.612804 4.736609 2.757552 2.378150 24 C 3.689833 4.131450 3.999378 2.405486 2.769841 25 O 2.660888 4.689476 2.322041 2.305607 3.584293 26 H 4.567135 5.204262 4.712719 3.384630 3.842742 27 C 4.059683 5.993540 3.623465 3.625421 4.794593 28 C 4.920111 6.725703 4.497709 4.432321 5.503729 29 H 4.373689 6.608438 3.737602 4.243805 5.512172 30 H 4.559575 6.144941 4.279984 3.892427 4.879367 31 N 6.304022 8.091321 5.834033 5.794750 6.828129 32 H 4.951628 6.359457 4.727680 4.232635 5.101522 33 H 4.840705 6.869888 4.298941 4.612756 5.765582 34 H 6.686290 8.703304 6.091408 6.350769 7.484488 35 H 4.468959 2.632538 5.336704 4.736156 3.976166 36 H 4.527337 2.564025 5.400299 3.367859 2.123886 37 H 5.232748 4.479239 5.796502 3.832050 3.353457 38 C 7.063649 8.536480 6.719309 6.338569 7.205150 39 N 6.783184 7.888041 6.610510 5.852906 6.529415 40 N 8.347429 9.905190 7.933631 7.683234 8.575229 41 H 7.655238 8.574614 7.531633 6.651971 7.213334 42 H 8.744303 10.423027 8.268193 8.170596 9.116723 43 H 9.032785 10.399483 8.689087 8.261768 9.048296 21 22 23 24 25 21 C 0.000000 22 C 2.782372 0.000000 23 C 1.380150 2.391569 0.000000 24 C 2.414915 1.384846 1.388980 0.000000 25 O 4.130711 1.353333 3.671094 2.437408 0.000000 26 H 3.380733 2.144574 2.136843 1.073056 2.734347 27 C 5.072462 2.405398 4.277837 2.894285 1.411155 28 C 5.645455 3.205016 4.738418 3.417026 2.420613 29 H 5.945542 3.213740 5.250724 3.889365 1.991734 30 H 4.926547 2.586953 3.970540 2.646482 2.060166 31 N 6.834196 4.496716 5.773437 4.481179 3.710553 32 H 5.055131 3.007815 4.082150 2.901133 2.680774 33 H 6.099776 3.602579 5.369972 4.094775 2.662126 34 H 7.609804 5.109855 6.607176 5.268625 4.127165 35 H 4.876104 6.105867 6.198350 6.735921 6.931409 36 H 1.073370 3.855533 2.151876 3.396930 5.202673 37 H 2.126716 3.361346 1.074507 2.128912 4.555485 38 C 6.963753 4.959003 5.739067 4.575957 4.441799 39 N 6.094074 4.472472 4.788448 3.782382 4.296445 40 N 8.323410 6.305524 7.075125 5.935189 5.696301 41 H 6.632249 5.292056 5.274715 4.443753 5.223937 42 H 8.934910 6.824394 7.726160 6.556848 6.119210 43 H 8.658711 6.870343 7.348676 6.325843 6.402928 26 27 28 29 30 26 H 0.000000 27 C 2.634056 0.000000 28 C 2.941488 1.526762 0.000000 29 H 3.672067 1.082697 2.152661 0.000000 30 H 2.169369 1.079481 2.165082 1.753663 0.000000 31 N 3.741126 2.481619 1.447251 2.769075 2.736202 32 H 2.395224 2.155334 1.078815 3.045827 2.535376 33 H 3.819009 2.142113 1.083569 2.453093 3.046358 34 H 4.587663 2.859725 2.088069 2.759191 3.210734 35 H 7.806972 8.318051 9.019745 8.787439 8.603584 36 H 4.278793 6.132543 6.664924 7.011848 5.939006 37 H 2.445117 4.938913 5.255384 5.947707 4.482340 38 C 3.621194 3.173716 2.452667 3.599612 2.938444 39 N 2.733553 3.227042 2.775871 3.921216 2.700405 40 N 4.957495 4.351371 3.651566 4.541657 4.106323 41 H 3.370747 4.170823 3.772340 4.824056 3.522752 42 H 5.625266 4.802699 3.885983 4.914519 4.755180 43 H 5.288752 5.087798 4.449176 5.358013 4.685950 31 32 33 34 35 31 N 0.000000 32 H 2.058044 0.000000 33 H 2.059542 1.746297 0.000000 34 H 0.996305 2.927347 2.364340 0.000000 35 H 10.438767 8.711671 8.964944 10.973271 0.000000 36 H 7.822918 6.013064 7.122898 8.627862 4.740107 37 H 6.107116 4.500348 5.987612 7.000262 6.986305 38 C 1.373422 2.645535 3.312290 2.008699 11.022230 39 N 2.299387 2.579808 3.799883 3.113129 10.454220 40 N 2.289942 3.957832 4.341637 2.406161 12.386212 41 H 3.154338 3.525335 4.781037 3.875544 11.175169 42 H 2.455032 4.239468 4.358529 2.363924 12.835719 43 H 3.177329 4.598704 5.216244 3.394245 12.937480 36 37 38 39 40 36 H 0.000000 37 H 2.480585 0.000000 38 C 7.877102 5.846033 0.000000 39 N 6.934713 4.752543 1.264305 0.000000 40 N 9.222124 7.113964 1.386979 2.369432 0.000000 41 H 7.385216 5.048911 1.885618 1.001991 2.478495 42 H 9.851058 7.808981 2.020918 3.141585 0.998100 43 H 9.492819 7.245423 2.018464 2.566868 0.996724 41 42 43 41 H 0.000000 42 H 3.327436 0.000000 43 H 2.265906 1.654007 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.902532 -0.345646 -0.327111 2 6 0 -6.576058 -0.017233 0.990502 3 8 0 -6.241957 0.646056 -1.243474 4 7 0 -2.483470 -1.693845 0.165744 5 6 0 -2.392465 0.701371 0.020931 6 6 0 -3.708142 0.738408 -0.163267 7 7 0 -4.439562 -0.418005 -0.192708 8 6 0 -3.843880 -1.662996 0.025736 9 1 0 -6.208295 -1.319151 -0.669574 10 1 0 -7.650927 0.001882 0.855750 11 1 0 -6.325145 -0.768987 1.728368 12 1 0 -6.258601 0.955617 1.350901 13 1 0 -6.022102 0.357640 -2.119920 14 6 0 -1.798094 -0.603366 0.169916 15 8 0 -4.530810 -2.647087 0.076159 16 7 0 -0.463167 -0.647878 0.309757 17 8 0 -1.645780 1.847083 0.074534 18 1 0 -0.022264 -1.537408 0.381506 19 6 0 0.322062 0.508396 0.216955 20 6 0 -0.288249 1.740382 0.092638 21 6 0 0.460969 2.899502 0.003024 22 6 0 1.711803 0.426388 0.249432 23 6 0 1.837435 2.805363 0.038972 24 6 0 2.476012 1.577756 0.159246 25 8 0 2.190542 -0.833680 0.370049 26 1 0 3.548003 1.531617 0.171747 27 6 0 3.565170 -1.069845 0.584484 28 6 0 4.316213 -1.156764 -0.741933 29 1 0 3.613595 -2.020471 1.100425 30 1 0 3.990988 -0.312437 1.225024 31 7 0 5.731099 -1.412720 -0.577249 32 1 0 4.201582 -0.241004 -1.300580 33 1 0 3.896137 -1.960025 -1.335592 34 1 0 5.980495 -2.331375 -0.283142 35 1 0 -4.243244 1.654503 -0.308022 36 1 0 -0.043723 3.842115 -0.091260 37 1 0 2.431943 3.697591 -0.032127 38 6 0 6.581224 -0.418671 -0.158391 39 7 0 6.166843 0.759522 0.038117 40 7 0 7.876075 -0.881366 0.023230 41 1 0 6.914997 1.392115 0.248063 42 1 0 8.181132 -1.550585 -0.651521 43 1 0 8.555927 -0.168846 0.176768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6600399 0.0795716 0.0726062 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.4975059644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000007 0.000027 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(RHF) = -1204.64802892 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0014 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 -0.000035226 0.000024932 -0.000035032 2 6 -0.000032446 -0.000014066 -0.000031835 3 8 0.000006323 -0.000048955 0.000016479 4 7 0.000013490 -0.000007055 0.000017695 5 6 0.000022909 0.000052435 0.000071442 6 6 0.000028466 -0.000013891 0.000003652 7 7 0.000066003 -0.000000561 0.000003379 8 6 0.000013445 0.000032332 0.000021798 9 1 -0.000000814 0.000003081 0.000022752 10 1 0.000000115 -0.000001107 0.000003251 11 1 0.000003967 0.000008561 0.000001009 12 1 -0.000003023 0.000014058 0.000007119 13 1 -0.000006519 0.000020734 0.000010302 14 6 -0.000061032 -0.000008818 -0.000065625 15 8 -0.000003977 -0.000007017 -0.000013386 16 7 -0.000003310 -0.000012906 -0.000015491 17 8 -0.000049815 -0.000047199 -0.000091005 18 1 0.000002695 0.000007100 0.000007394 19 6 0.000034751 0.000032377 -0.000013452 20 6 0.000017989 0.000013235 0.000048829 21 6 0.000006480 -0.000001995 0.000014633 22 6 -0.000041171 -0.000003670 -0.000021054 23 6 0.000008713 0.000002453 0.000002724 24 6 0.000003491 0.000007415 -0.000004304 25 8 0.000023422 -0.000050018 0.000043277 26 1 -0.000002878 0.000003917 -0.000004754 27 6 -0.000010391 0.000007409 0.000000925 28 6 -0.000001530 0.000004920 0.000036420 29 1 0.000001083 -0.000008886 0.000000175 30 1 0.000015509 0.000001807 -0.000030335 31 7 0.000018227 0.000012761 -0.000038043 32 1 -0.000003783 -0.000018454 0.000003371 33 1 -0.000004970 0.000007655 0.000007319 34 1 0.000011359 0.000010166 0.000007598 35 1 -0.000004862 -0.000016504 0.000002536 36 1 0.000001389 -0.000005189 0.000003456 37 1 0.000002000 -0.000002128 0.000000809 38 6 -0.000045946 -0.000025751 -0.000038226 39 7 -0.000002290 0.000030245 0.000020736 40 7 0.000019279 0.000018825 0.000023036 41 1 -0.000004166 -0.000003875 -0.000000526 42 1 -0.000003613 -0.000016405 -0.000003972 43 1 0.000000657 -0.000001968 0.000004927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091005 RMS 0.000023843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079602 RMS 0.000016249 Search for a local minimum. Step number 44 out of a maximum of 233 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 36 37 38 39 40 41 42 43 44 DE= -6.78D-07 DEPred=-6.15D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.20D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 0 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00198 0.00273 0.00290 0.00418 0.00484 Eigenvalues --- 0.00593 0.00765 0.00859 0.01021 0.01103 Eigenvalues --- 0.01279 0.01438 0.01455 0.01585 0.01815 Eigenvalues --- 0.01838 0.01856 0.01952 0.02089 0.02140 Eigenvalues --- 0.02195 0.02315 0.02333 0.02464 0.02558 Eigenvalues --- 0.02694 0.02787 0.03109 0.03188 0.04175 Eigenvalues --- 0.04531 0.04987 0.05358 0.05501 0.05566 Eigenvalues --- 0.05620 0.05696 0.06134 0.06520 0.08352 Eigenvalues --- 0.08679 0.09689 0.11934 0.13507 0.13968 Eigenvalues --- 0.14506 0.15220 0.15360 0.15792 0.15903 Eigenvalues --- 0.15963 0.16002 0.16025 0.16095 0.16126 Eigenvalues --- 0.16168 0.16300 0.16895 0.19573 0.20710 Eigenvalues --- 0.21806 0.22355 0.22667 0.22869 0.23584 Eigenvalues --- 0.23825 0.24010 0.24717 0.24857 0.24901 Eigenvalues --- 0.25081 0.25427 0.25542 0.26073 0.26900 Eigenvalues --- 0.27976 0.29061 0.29822 0.31928 0.32940 Eigenvalues --- 0.33506 0.33582 0.33618 0.33705 0.33877 Eigenvalues --- 0.33935 0.34372 0.34929 0.35025 0.35756 Eigenvalues --- 0.36815 0.37380 0.38251 0.38754 0.38898 Eigenvalues --- 0.38933 0.38978 0.39609 0.40203 0.41303 Eigenvalues --- 0.41885 0.42325 0.42770 0.43447 0.44009 Eigenvalues --- 0.44935 0.45390 0.46972 0.48117 0.48651 Eigenvalues --- 0.49235 0.49959 0.50886 0.52325 0.56075 Eigenvalues --- 0.56625 0.57132 0.57540 0.58482 0.62312 Eigenvalues --- 0.68663 0.76031 0.85919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.15166371D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14812 0.06847 -0.08521 -0.15398 -0.05403 RFO-DIIS coefs: 0.02522 0.02131 0.02648 0.00361 Iteration 1 RMS(Cart)= 0.00180849 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86441 -0.00003 0.00005 -0.00009 -0.00004 2.86438 R2 2.63100 0.00001 0.00002 -0.00001 0.00001 2.63101 R3 2.77962 -0.00003 0.00014 -0.00006 0.00008 2.77970 R4 2.03397 -0.00002 0.00004 -0.00004 -0.00001 2.03396 R5 2.04743 0.00000 0.00001 0.00000 0.00001 2.04743 R6 2.04627 0.00001 -0.00002 0.00002 -0.00000 2.04627 R7 2.05025 0.00001 -0.00001 0.00000 -0.00001 2.05024 R8 1.79243 -0.00001 0.00003 -0.00001 0.00002 1.79245 R9 2.58504 0.00000 -0.00003 -0.00000 -0.00003 2.58501 R10 2.43394 0.00002 0.00004 0.00002 0.00006 2.43400 R11 2.51149 0.00001 0.00001 0.00003 0.00004 2.51153 R12 2.72397 -0.00001 -0.00003 -0.00004 -0.00007 2.72390 R13 2.58628 0.00000 0.00000 0.00002 0.00002 2.58630 R14 2.58633 -0.00001 -0.00001 -0.00008 -0.00009 2.58624 R15 2.02344 0.00002 -0.00003 0.00003 -0.00000 2.02343 R16 2.64059 0.00001 0.00001 0.00000 0.00001 2.64060 R17 2.26992 0.00000 0.00004 -0.00002 0.00001 2.26993 R18 2.53784 -0.00002 -0.00004 -0.00002 -0.00005 2.53779 R19 1.88102 0.00000 -0.00005 0.00002 -0.00003 1.88099 R20 2.64708 -0.00001 0.00003 -0.00009 -0.00006 2.64702 R21 2.57350 -0.00000 -0.00001 0.00001 0.00000 2.57351 R22 2.60873 0.00001 -0.00001 0.00001 0.00000 2.60873 R23 2.63152 -0.00003 0.00016 -0.00014 0.00002 2.63153 R24 2.61365 -0.00001 0.00003 -0.00001 0.00002 2.61366 R25 2.60810 0.00001 -0.00006 0.00003 -0.00002 2.60808 R26 2.02838 0.00000 -0.00002 0.00002 -0.00000 2.02837 R27 2.61698 -0.00001 0.00001 -0.00003 -0.00003 2.61695 R28 2.55743 -0.00003 0.00001 0.00005 0.00005 2.55748 R29 2.62479 0.00001 0.00005 -0.00001 0.00004 2.62483 R30 2.03052 -0.00000 -0.00000 -0.00000 -0.00001 2.03052 R31 2.02778 0.00001 -0.00003 0.00002 -0.00001 2.02777 R32 2.66670 0.00002 -0.00028 0.00015 -0.00013 2.66657 R33 2.88516 -0.00001 0.00011 -0.00006 0.00005 2.88521 R34 2.04600 -0.00000 0.00005 -0.00001 0.00004 2.04604 R35 2.03992 -0.00003 0.00003 -0.00005 -0.00002 2.03990 R36 2.73491 0.00003 0.00000 -0.00003 -0.00003 2.73488 R37 2.03867 0.00001 -0.00001 0.00003 0.00001 2.03868 R38 2.04765 -0.00001 0.00003 -0.00003 -0.00000 2.04765 R39 1.88274 0.00001 -0.00003 0.00003 -0.00001 1.88274 R40 2.59539 0.00003 0.00000 -0.00002 -0.00001 2.59538 R41 2.38919 0.00000 0.00007 -0.00007 0.00000 2.38919 R42 2.62101 -0.00001 -0.00000 0.00008 0.00008 2.62109 R43 1.89349 0.00000 -0.00001 0.00000 -0.00000 1.89349 R44 1.88613 -0.00000 -0.00002 0.00003 0.00001 1.88615 R45 1.88354 0.00000 -0.00001 0.00002 0.00001 1.88355 A1 1.88544 -0.00002 0.00010 -0.00013 -0.00003 1.88541 A2 1.95322 -0.00003 0.00013 -0.00004 0.00010 1.95332 A3 1.92444 0.00001 -0.00005 0.00003 -0.00002 1.92441 A4 1.91522 0.00003 -0.00002 0.00003 0.00002 1.91524 A5 1.94504 0.00000 -0.00007 0.00009 0.00002 1.94506 A6 1.84120 0.00001 -0.00010 0.00002 -0.00007 1.84113 A7 1.91403 0.00001 -0.00009 0.00006 -0.00003 1.91400 A8 1.91660 -0.00001 0.00008 -0.00004 0.00004 1.91664 A9 1.93159 0.00000 -0.00009 0.00000 -0.00009 1.93150 A10 1.90380 0.00000 -0.00000 0.00000 0.00000 1.90380 A11 1.89207 0.00000 -0.00002 0.00002 -0.00000 1.89207 A12 1.90536 -0.00000 0.00013 -0.00004 0.00008 1.90545 A13 1.91248 -0.00002 0.00012 -0.00008 0.00004 1.91252 A14 2.10649 0.00001 -0.00007 0.00004 -0.00003 2.10646 A15 2.03504 -0.00001 0.00007 -0.00006 0.00001 2.03505 A16 2.12023 -0.00000 -0.00002 -0.00005 -0.00007 2.12015 A17 2.12789 0.00001 -0.00005 0.00011 0.00006 2.12796 A18 2.10422 0.00001 -0.00006 0.00005 -0.00000 2.10422 A19 2.13803 -0.00000 -0.00004 -0.00001 -0.00005 2.13798 A20 2.04083 -0.00001 0.00009 -0.00004 0.00006 2.04089 A21 2.08511 -0.00008 0.00031 -0.00016 0.00016 2.08527 A22 2.07386 0.00007 -0.00029 0.00013 -0.00015 2.07371 A23 2.11957 0.00001 -0.00003 0.00001 -0.00000 2.11956 A24 2.04884 -0.00002 0.00008 -0.00006 0.00002 2.04886 A25 2.14832 0.00001 0.00002 0.00006 0.00008 2.14841 A26 2.08600 0.00000 -0.00010 0.00000 -0.00010 2.08590 A27 2.14909 -0.00000 -0.00001 -0.00000 -0.00000 2.14909 A28 2.09580 -0.00000 -0.00003 -0.00002 -0.00006 2.09575 A29 2.03827 0.00000 0.00003 0.00003 0.00006 2.03833 A30 2.06851 0.00001 -0.00002 0.00006 0.00003 2.06854 A31 2.12111 -0.00000 0.00016 -0.00000 0.00016 2.12127 A32 2.08764 0.00000 0.00023 -0.00000 0.00022 2.08786 A33 2.07007 -0.00001 0.00013 0.00000 0.00013 2.07020 A34 2.08840 0.00001 -0.00008 0.00008 -0.00000 2.08840 A35 2.10515 -0.00000 0.00006 -0.00006 0.00000 2.10515 A36 2.08963 -0.00000 0.00002 -0.00002 -0.00000 2.08963 A37 2.10810 0.00000 0.00006 0.00004 0.00010 2.10820 A38 2.06402 -0.00000 -0.00010 -0.00000 -0.00010 2.06391 A39 2.11095 -0.00000 0.00004 -0.00004 0.00001 2.11096 A40 2.07305 -0.00000 -0.00005 0.00005 -0.00000 2.07305 A41 2.07941 -0.00000 0.00000 -0.00003 -0.00003 2.07938 A42 2.13073 0.00001 0.00005 -0.00002 0.00003 2.13075 A43 2.09468 0.00002 -0.00011 0.00010 -0.00001 2.09467 A44 1.99319 -0.00007 0.00022 -0.00023 -0.00002 1.99318 A45 2.19531 0.00005 -0.00011 0.00014 0.00003 2.19534 A46 2.11889 0.00001 0.00004 -0.00005 -0.00001 2.11888 A47 2.08684 -0.00001 0.00008 -0.00003 0.00005 2.08689 A48 2.07744 -0.00000 -0.00012 0.00008 -0.00004 2.07740 A49 2.07916 -0.00002 0.00005 -0.00004 0.00001 2.07917 A50 2.11155 0.00001 0.00012 -0.00007 0.00006 2.11161 A51 2.09243 0.00001 -0.00018 0.00011 -0.00007 2.09236 A52 2.11059 0.00005 0.00018 -0.00008 0.00010 2.11069 A53 1.93553 0.00001 0.00008 -0.00004 0.00004 1.93557 A54 1.83685 -0.00002 0.00015 -0.00000 0.00015 1.83700 A55 1.93585 0.00002 0.00009 0.00002 0.00011 1.93596 A56 1.91986 0.00001 -0.00019 0.00006 -0.00013 1.91973 A57 1.94058 -0.00002 -0.00002 -0.00003 -0.00005 1.94053 A58 1.89193 0.00000 -0.00013 0.00002 -0.00011 1.89182 A59 1.97374 0.00003 0.00002 0.00004 0.00006 1.97380 A60 1.92761 -0.00002 0.00003 -0.00002 0.00002 1.92762 A61 1.90443 -0.00001 -0.00010 -0.00002 -0.00013 1.90430 A62 1.88907 0.00001 0.00009 -0.00003 0.00006 1.88914 A63 1.88625 -0.00002 -0.00005 0.00003 -0.00002 1.88623 A64 1.88007 0.00000 0.00001 -0.00000 0.00001 1.88008 A65 2.02794 -0.00001 0.00023 -0.00014 0.00008 2.02802 A66 2.10812 0.00003 0.00017 -0.00008 0.00009 2.10821 A67 2.00688 -0.00002 0.00030 -0.00027 0.00003 2.00691 A68 2.11648 0.00004 -0.00002 0.00009 0.00007 2.11656 A69 1.95665 -0.00003 0.00011 -0.00014 -0.00003 1.95662 A70 2.20994 -0.00002 -0.00009 0.00005 -0.00004 2.20990 A71 1.95646 0.00001 -0.00005 0.00006 0.00001 1.95647 A72 2.00478 -0.00002 0.00012 -0.00021 -0.00009 2.00468 A73 2.00256 0.00000 0.00003 -0.00007 -0.00004 2.00252 A74 1.95517 0.00001 0.00001 0.00003 0.00004 1.95521 D1 1.05656 -0.00000 0.00076 -0.00049 0.00027 1.05683 D2 -3.13485 -0.00000 0.00075 -0.00048 0.00027 -3.13458 D3 -1.03006 -0.00001 0.00090 -0.00056 0.00035 -1.02971 D4 -3.11639 0.00000 0.00088 -0.00056 0.00033 -3.11607 D5 -1.02462 0.00000 0.00088 -0.00054 0.00033 -1.02429 D6 1.08017 -0.00000 0.00103 -0.00062 0.00041 1.08057 D7 -1.07277 -0.00000 0.00082 -0.00054 0.00028 -1.07249 D8 1.01900 -0.00000 0.00081 -0.00052 0.00029 1.01929 D9 3.12379 -0.00001 0.00096 -0.00060 0.00036 3.12415 D10 -2.89299 -0.00002 0.00103 -0.00105 -0.00002 -2.89301 D11 1.25646 0.00001 0.00082 -0.00094 -0.00013 1.25633 D12 -0.77640 -0.00002 0.00099 -0.00104 -0.00006 -0.77645 D13 -1.38668 0.00001 -0.00137 0.00053 -0.00084 -1.38752 D14 1.65290 0.00001 -0.00098 0.00024 -0.00074 1.65216 D15 0.70619 -0.00001 -0.00117 0.00037 -0.00081 0.70538 D16 -2.53742 -0.00002 -0.00079 0.00008 -0.00070 -2.53812 D17 2.80343 0.00001 -0.00132 0.00050 -0.00082 2.80261 D18 -0.44017 0.00001 -0.00093 0.00022 -0.00072 -0.44089 D19 0.06668 0.00000 -0.00020 0.00009 -0.00011 0.06657 D20 -3.08123 -0.00001 -0.00011 0.00005 -0.00005 -3.08128 D21 -0.00850 0.00000 0.00018 0.00014 0.00032 -0.00818 D22 3.14022 -0.00002 0.00068 -0.00063 0.00004 3.14027 D23 0.01079 0.00001 -0.00026 0.00027 0.00001 0.01080 D24 -3.11549 0.00001 -0.00026 0.00020 -0.00006 -3.11555 D25 -3.12347 0.00000 -0.00005 -0.00010 -0.00015 -3.12363 D26 0.03343 -0.00000 -0.00005 -0.00017 -0.00022 0.03321 D27 -0.03221 -0.00001 0.00006 -0.00033 -0.00027 -0.03248 D28 3.10247 0.00001 -0.00043 0.00042 -0.00000 3.10246 D29 3.10202 -0.00000 -0.00015 0.00004 -0.00011 3.10191 D30 -0.04649 0.00002 -0.00063 0.00079 0.00016 -0.04633 D31 -2.99628 -0.00003 -0.00112 -0.00137 -0.00249 -2.99877 D32 0.15303 -0.00004 -0.00091 -0.00175 -0.00266 0.15037 D33 3.08571 0.00000 0.00062 -0.00033 0.00029 3.08600 D34 0.04888 -0.00000 0.00024 -0.00004 0.00020 0.04907 D35 -0.07037 0.00000 0.00062 -0.00026 0.00036 -0.07002 D36 -3.10720 0.00000 0.00024 0.00002 0.00026 -3.10694 D37 -3.12538 0.00000 -0.00042 0.00015 -0.00027 -3.12565 D38 0.02229 0.00001 -0.00052 0.00019 -0.00032 0.02197 D39 -0.08790 -0.00000 -0.00001 -0.00015 -0.00015 -0.08805 D40 3.05978 0.00001 -0.00010 -0.00011 -0.00021 3.05957 D41 0.03131 0.00001 -0.00211 0.00071 -0.00140 0.02992 D42 3.05563 0.00003 0.00144 0.00125 0.00269 3.05832 D43 -3.10359 -0.00001 -0.00164 -0.00002 -0.00166 -3.10525 D44 -0.07927 0.00001 0.00191 0.00052 0.00243 -0.07684 D45 0.09780 -0.00001 -0.00169 -0.00086 -0.00255 0.09525 D46 -3.04419 -0.00002 -0.00150 -0.00097 -0.00247 -3.04666 D47 3.12086 0.00001 0.00188 -0.00031 0.00157 3.12244 D48 -0.02113 0.00001 0.00206 -0.00042 0.00165 -0.01948 D49 -0.13444 0.00004 0.00118 0.00140 0.00258 -0.13186 D50 3.02342 0.00003 0.00103 0.00139 0.00242 3.02583 D51 0.01328 -0.00001 0.00006 -0.00013 -0.00007 0.01320 D52 3.13817 -0.00001 0.00021 -0.00011 0.00009 3.13826 D53 -3.12792 -0.00001 -0.00013 -0.00002 -0.00015 -3.12807 D54 -0.00303 -0.00000 0.00003 -0.00001 0.00002 -0.00301 D55 -3.13948 0.00000 -0.00013 0.00007 -0.00006 -3.13954 D56 0.00357 -0.00000 -0.00046 0.00003 -0.00043 0.00314 D57 0.00171 0.00000 0.00005 -0.00003 0.00002 0.00172 D58 -3.13843 -0.00000 -0.00027 -0.00008 -0.00035 -3.13878 D59 3.12615 0.00000 0.00011 0.00002 0.00013 3.12629 D60 -0.01458 0.00000 0.00008 0.00006 0.00014 -0.01444 D61 0.00085 0.00000 -0.00004 0.00001 -0.00003 0.00082 D62 -3.13988 0.00000 -0.00007 0.00004 -0.00003 -3.13991 D63 0.00269 0.00000 -0.00002 0.00003 0.00001 0.00269 D64 3.13896 -0.00000 0.00001 0.00000 0.00001 3.13897 D65 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 D66 -0.00352 -0.00000 0.00004 -0.00003 0.00001 -0.00352 D67 0.00173 0.00000 -0.00011 0.00007 -0.00004 0.00169 D68 -3.12968 0.00000 -0.00001 -0.00004 -0.00005 -3.12973 D69 -3.14151 0.00001 0.00026 0.00012 0.00038 -3.14113 D70 0.01027 0.00000 0.00035 0.00001 0.00036 0.01064 D71 -3.00248 0.00001 -0.00009 -0.00010 -0.00019 -3.00267 D72 0.14066 0.00000 -0.00043 -0.00015 -0.00058 0.14008 D73 -0.00397 -0.00000 0.00010 -0.00007 0.00003 -0.00394 D74 3.12755 -0.00000 0.00000 0.00004 0.00004 3.12759 D75 -3.14027 -0.00000 0.00006 -0.00004 0.00002 -3.14024 D76 -0.00875 -0.00000 -0.00003 0.00007 0.00004 -0.00871 D77 -1.52869 0.00002 -0.00057 0.00058 0.00001 -1.52868 D78 2.67906 0.00001 -0.00048 0.00053 0.00006 2.67912 D79 0.63658 0.00001 -0.00046 0.00051 0.00005 0.63663 D80 -3.13085 0.00002 0.00031 0.00009 0.00040 -3.13045 D81 1.03242 0.00000 0.00015 0.00011 0.00026 1.03268 D82 -1.03104 0.00001 0.00019 0.00013 0.00032 -1.03072 D83 -1.10617 0.00001 0.00043 0.00009 0.00053 -1.10564 D84 3.05710 -0.00001 0.00028 0.00011 0.00039 3.05749 D85 0.99364 0.00000 0.00031 0.00014 0.00045 0.99409 D86 0.98977 0.00001 0.00014 0.00013 0.00027 0.99003 D87 -1.13015 -0.00001 -0.00002 0.00014 0.00013 -1.13002 D88 3.08957 -0.00000 0.00002 0.00017 0.00019 3.08976 D89 1.25812 -0.00001 0.00087 -0.00066 0.00021 1.25833 D90 -1.31183 -0.00000 -0.00053 0.00035 -0.00018 -1.31201 D91 -2.88356 0.00000 0.00098 -0.00067 0.00031 -2.88325 D92 0.82967 0.00000 -0.00041 0.00034 -0.00007 0.82960 D93 -0.85202 -0.00000 0.00102 -0.00067 0.00034 -0.85168 D94 2.86121 0.00000 -0.00038 0.00034 -0.00004 2.86117 D95 -0.05524 0.00001 0.00006 0.00013 0.00019 -0.05505 D96 3.07153 -0.00001 0.00010 -0.00004 0.00006 3.07160 D97 -2.63164 0.00001 -0.00129 0.00109 -0.00021 -2.63184 D98 0.49514 -0.00001 -0.00126 0.00092 -0.00033 0.49480 D99 -3.03852 -0.00001 -0.00003 0.00004 0.00001 -3.03851 D100 0.12018 0.00001 -0.00007 0.00023 0.00015 0.12033 D101 0.66683 0.00002 -0.00035 0.00080 0.00045 0.66728 D102 2.96993 0.00001 -0.00017 0.00055 0.00037 2.97031 D103 -2.49055 0.00000 -0.00031 0.00062 0.00032 -2.49023 D104 -0.18744 -0.00001 -0.00013 0.00037 0.00024 -0.18720 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007540 0.001800 NO RMS Displacement 0.001808 0.001200 NO Predicted change in Energy=-3.639769D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.378904 -6.824432 1.914184 2 6 0 6.847271 -7.019397 3.342526 3 8 0 5.426661 -7.801265 1.635892 4 7 0 6.048275 -3.234723 1.045270 5 6 0 3.986467 -4.029795 1.984989 6 6 0 4.512237 -5.244378 2.106309 7 7 0 5.797267 -5.489736 1.704431 8 6 0 6.614185 -4.469007 1.211139 9 1 0 7.213301 -6.884034 1.236905 10 1 0 7.291328 -8.001844 3.449715 11 1 0 7.585800 -6.267970 3.592463 12 1 0 6.013609 -6.943089 4.032653 13 1 0 5.279398 -7.844083 0.699849 14 6 0 4.830814 -3.016056 1.404373 15 8 0 7.762192 -4.704925 0.947906 16 7 0 4.288045 -1.799109 1.237241 17 8 0 2.710738 -3.758647 2.399825 18 1 0 4.837966 -1.088129 0.809608 19 6 0 2.939473 -1.552537 1.524694 20 6 0 2.170341 -2.545865 2.096934 21 6 0 0.837209 -2.330126 2.395527 22 6 0 2.368172 -0.315135 1.238963 23 6 0 0.283225 -1.098729 2.109974 24 6 0 1.034265 -0.084044 1.530594 25 8 0 3.220842 0.573202 0.677361 26 1 0 0.575404 0.859856 1.307126 27 6 0 2.842264 1.918534 0.482621 28 6 0 2.135574 2.096748 -0.858989 29 1 0 3.768552 2.479070 0.490426 30 1 0 2.226135 2.267421 1.297434 31 7 0 1.738894 3.464958 -1.114215 32 1 0 1.254934 1.475402 -0.906501 33 1 0 2.801878 1.785887 -1.654931 34 1 0 2.473691 4.103906 -1.325009 35 1 0 3.961553 -6.072637 2.502852 36 1 0 0.266653 -3.122356 2.841574 37 1 0 -0.751932 -0.918076 2.334416 38 6 0 0.658362 4.015611 -0.469620 39 7 0 -0.055157 3.330544 0.317810 40 7 0 0.493514 5.357365 -0.780025 41 1 0 -0.857730 3.838188 0.637433 42 1 0 0.684464 5.594698 -1.730512 43 1 0 -0.361036 5.757736 -0.459216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515764 0.000000 3 O 1.392270 2.354156 0.000000 4 N 3.708145 4.498838 4.646348 0.000000 5 C 3.679506 4.354863 4.052161 2.401305 0.000000 6 C 2.453147 3.182973 2.755928 2.742978 1.329046 7 N 1.470956 2.475021 2.342054 2.362749 2.342890 8 C 2.469343 3.331910 3.562944 1.367927 2.774284 9 H 1.076326 2.141480 2.047580 3.835555 4.372501 10 H 2.139315 1.083456 2.609055 5.481968 5.370726 11 H 2.140763 1.082837 3.292575 4.248855 4.533056 12 H 2.153005 1.084939 2.612554 4.762104 4.097501 13 H 1.929563 3.181521 0.948524 4.685797 4.227535 14 C 4.142489 4.883573 4.827718 1.288015 1.441424 15 O 2.709149 3.453703 3.938954 2.260196 3.973341 16 N 5.484871 6.183306 6.122193 2.279529 2.371927 17 O 4.805240 5.350896 4.929766 3.639845 1.368611 18 H 6.041502 6.755215 6.789367 2.475530 3.280239 19 C 6.306684 6.961463 6.726446 3.567106 2.728530 20 C 6.004293 6.590726 6.199629 4.076628 2.347955 21 C 7.151284 7.681597 7.181468 5.458635 3.602117 22 C 7.675470 8.332733 8.096546 4.701560 4.119968 23 C 8.365364 8.925257 8.461896 6.239541 4.724487 24 C 8.610757 9.228936 8.880300 5.941600 4.948830 25 O 8.138063 8.826192 8.712986 4.757103 4.845994 26 H 9.648700 10.274328 9.932663 6.840063 6.000295 27 C 9.539217 10.203223 10.123421 6.095174 6.240908 28 C 10.260789 11.088594 10.725034 6.881861 7.003466 29 H 9.767097 10.384309 10.476007 6.176765 6.681807 30 H 10.014372 10.572714 10.570542 6.704172 6.574681 31 N 11.686421 12.485182 12.169244 8.253476 8.415935 32 H 10.153747 11.022254 10.484447 6.997914 6.791847 33 H 9.983551 10.902881 10.470553 6.560236 6.962358 34 H 12.048719 12.831288 12.618243 8.500079 8.910762 35 H 2.599098 3.150996 2.426173 3.812180 2.107607 36 H 7.205903 7.664361 7.069055 6.055286 3.923545 37 H 9.268789 9.797463 9.275841 7.298737 5.679552 38 C 12.486539 13.213874 12.915433 9.160426 9.045991 39 N 12.127205 12.802879 12.478175 8.993543 8.560888 40 N 13.794664 14.510338 14.259108 10.392837 10.390611 41 H 12.949534 13.585718 13.265269 9.893700 9.337414 42 H 14.140199 14.927535 14.603867 10.697388 10.832314 43 H 14.469650 15.154803 14.890716 11.144822 10.985021 6 7 8 9 10 6 C 0.000000 7 N 1.368579 0.000000 8 C 2.412616 1.397347 0.000000 9 H 3.277206 2.041519 2.488365 0.000000 10 H 4.139047 3.404251 4.236824 2.480345 0.000000 11 H 3.564153 2.714621 3.138631 2.463117 1.764486 12 H 2.974986 2.753118 3.800357 3.042853 1.758791 13 H 3.053709 2.611575 3.665271 2.224882 3.410940 14 C 2.357885 2.672669 2.308424 4.545938 5.924157 15 O 3.492151 2.247040 1.201195 2.265684 4.165385 16 N 3.560255 4.014566 3.541182 5.866310 7.238002 17 O 2.353497 3.606508 4.141798 5.602990 6.331571 18 H 4.365998 4.592941 3.840120 6.278321 7.796705 19 C 4.054818 4.868349 4.701875 6.839100 8.014855 20 C 3.573028 4.687752 4.922485 6.707518 7.604092 21 C 4.699185 5.921395 6.273041 7.920545 8.656521 22 C 5.444882 6.225098 5.940038 8.162458 9.392038 23 C 5.922074 7.060458 7.228260 9.069617 9.927810 24 C 6.249542 7.206796 7.103904 9.192747 10.272556 25 O 6.128118 6.667237 6.101112 8.477216 9.888691 26 H 7.307463 8.230614 8.054370 10.199727 11.323606 27 C 7.532097 8.068911 7.453779 9.856984 11.269948 28 C 8.266416 8.805330 8.212949 10.527608 12.129645 29 H 7.925642 8.312121 7.542734 10.004562 11.446262 30 H 7.893519 8.549392 8.040018 10.422313 11.651020 31 N 9.691013 10.227497 9.598101 11.941463 13.533164 32 H 8.052483 8.715669 8.279008 10.486968 12.051259 33 H 8.154561 8.555253 7.865859 10.148443 11.916889 34 H 10.164645 10.595358 9.852440 12.237734 13.876483 35 H 1.070754 2.084969 3.358066 3.582576 3.963053 36 H 4.802976 6.122522 6.690512 8.061086 8.574690 37 H 6.817652 8.011801 8.254122 10.012098 10.775791 38 C 10.355440 11.022089 10.501692 12.832838 14.275036 39 N 9.878719 10.675716 10.301027 12.570315 13.863718 40 N 11.699488 12.327283 11.746699 14.109409 15.574641 41 H 10.653034 11.508154 11.187857 13.433799 14.645901 42 H 12.118523 12.680861 12.045458 14.392707 15.979717 43 H 12.303544 13.004294 12.491200 14.834479 16.222344 11 12 13 14 15 11 H 0.000000 12 H 1.766731 0.000000 13 H 4.021299 3.529652 0.000000 14 C 4.790891 4.871185 4.899738 0.000000 15 O 3.076996 4.193159 4.010002 3.413740 0.000000 16 N 6.032660 6.103477 6.149251 1.342941 4.538412 17 O 5.611178 4.869883 5.116515 2.457049 5.340478 18 H 6.490426 6.786067 6.771250 2.017597 4.653111 19 C 6.935368 6.693147 6.763075 2.394480 5.790410 20 C 6.739278 6.152502 6.299936 2.789056 6.103327 21 C 7.904603 7.124235 7.280941 4.171542 7.462618 22 C 8.258259 8.063726 8.090176 3.658816 6.960634 23 C 9.068982 8.407767 8.511757 4.985437 8.383913 24 C 9.242016 8.837458 8.884228 4.798584 8.182730 25 O 8.622779 8.692075 8.665383 4.000416 6.968190 26 H 10.255453 9.893863 9.912361 5.756793 9.096469 27 C 9.959473 10.059251 10.064567 5.399457 8.263921 28 C 10.931098 10.985716 10.541998 6.207083 9.010352 29 H 10.035175 10.313328 10.435230 5.670989 8.232146 30 H 10.336637 10.327626 10.579321 5.891596 8.909753 31 N 12.291014 12.372989 11.988345 7.609651 10.357579 32 H 10.967240 10.858693 10.277620 6.188719 9.164042 33 H 10.737116 10.902240 10.218582 6.044384 8.573804 34 H 12.565469 12.777780 12.438910 7.981191 10.522827 35 H 3.789535 2.703499 2.850537 3.362285 4.328204 36 H 8.001790 7.003155 7.211748 4.786273 7.891363 37 H 9.986081 9.217229 9.328361 6.036020 9.420878 38 C 13.047680 13.001624 12.781783 8.388417 11.336733 39 N 12.697994 12.497100 12.388532 8.082862 11.228389 40 N 14.302713 14.315533 14.119949 9.679770 12.532722 41 H 13.496660 13.227953 13.196352 8.940267 12.140190 42 H 14.720237 14.792226 14.409057 10.058071 12.780860 43 H 14.972839 14.903823 14.770491 10.363768 13.320439 16 17 18 19 20 16 N 0.000000 17 O 2.771153 0.000000 18 H 0.995377 3.766372 0.000000 19 C 1.400740 2.384344 2.081177 0.000000 20 C 2.404451 1.361841 3.301276 1.380480 0.000000 21 C 3.678569 2.356014 4.479258 2.404685 1.383092 22 C 2.426539 3.650031 2.623308 1.392548 2.398210 23 C 4.158218 3.612755 4.736743 2.757562 2.378147 24 C 3.689795 4.131444 3.999518 2.405478 2.769833 25 O 2.660873 4.689564 2.322197 2.305626 3.584316 26 H 4.567130 5.204249 4.712919 3.384641 3.842728 27 C 4.059631 5.993610 3.623503 3.625424 4.794617 28 C 4.919859 6.725796 4.497841 4.432322 5.503866 29 H 4.373834 6.608623 3.737704 4.243930 5.512271 30 H 4.559798 6.145209 4.280110 3.892631 4.879553 31 N 6.303801 8.091565 5.834033 5.794867 6.828442 32 H 4.951546 6.359750 4.728090 4.232824 5.101880 33 H 4.839994 6.869586 4.298787 4.612377 5.765363 34 H 6.685999 8.703466 6.091273 6.350835 7.484730 35 H 4.468939 2.632433 5.336712 4.736322 3.976346 36 H 4.527302 2.563895 5.400358 3.367859 2.123878 37 H 5.232721 4.479196 5.796629 3.832057 3.353472 38 C 7.063918 8.537274 6.719648 6.339166 7.205987 39 N 6.783959 7.889334 6.611292 5.853961 6.530721 40 N 8.347631 9.906019 7.933826 7.683827 8.576112 41 H 7.656231 8.576239 7.532542 6.653262 7.214949 42 H 8.744240 10.423556 8.268250 8.170948 9.117343 43 H 9.033151 10.400550 8.689384 8.262527 9.049396 21 22 23 24 25 21 C 0.000000 22 C 2.782387 0.000000 23 C 1.380137 2.391587 0.000000 24 C 2.414917 1.384832 1.389002 0.000000 25 O 4.130752 1.353361 3.671148 2.437437 0.000000 26 H 3.380701 2.144590 2.136817 1.073051 2.734432 27 C 5.072531 2.405430 4.277948 2.894379 1.411086 28 C 5.645780 3.205102 4.738883 3.417432 2.420613 29 H 5.945633 3.213869 5.250819 3.889452 1.991799 30 H 4.926698 2.587119 3.970653 2.646565 2.060172 31 N 6.834787 4.496948 5.774219 4.481844 3.710548 32 H 5.055682 3.008046 4.082829 2.901723 2.680929 33 H 6.099811 3.602363 5.370208 4.094956 2.661902 34 H 7.610337 5.110089 6.607924 5.269283 4.127177 35 H 4.876417 6.106154 6.198727 6.736286 6.931685 36 H 1.073369 3.855546 2.151878 3.396945 5.202711 37 H 2.126731 3.361340 1.074504 2.128905 4.555510 38 C 6.964871 4.959644 5.740340 4.577044 4.442077 39 N 6.095606 4.473480 4.790074 3.783794 4.297020 40 N 8.324649 6.306181 7.076544 5.936355 5.696535 41 H 6.634139 5.293238 5.276675 4.445367 5.224603 42 H 8.935903 6.824865 7.727373 6.557841 6.119353 43 H 8.660188 6.871110 7.350301 6.327132 6.403206 26 27 28 29 30 26 H 0.000000 27 C 2.634248 0.000000 28 C 2.942122 1.526789 0.000000 29 H 3.672200 1.082715 2.152605 0.000000 30 H 2.169389 1.079471 2.165061 1.753599 0.000000 31 N 3.742079 2.481680 1.447237 2.768819 2.736339 32 H 2.395997 2.155375 1.078821 3.045822 2.535321 33 H 3.819490 2.142045 1.083569 2.453063 3.046279 34 H 4.588626 2.859933 2.088105 2.759086 3.211101 35 H 7.807383 8.318231 9.020811 8.787424 8.603562 36 H 4.278770 6.132618 6.665289 7.011931 5.939161 37 H 2.445033 4.939003 5.255919 5.947746 4.482366 38 C 3.622499 3.173944 2.452713 3.599435 2.938803 39 N 2.735078 3.227380 2.776042 3.921168 2.700776 40 N 4.958881 4.351604 3.651605 4.541421 4.106772 41 H 3.372361 4.171210 3.772500 4.824034 3.523228 42 H 5.626532 4.802940 3.885991 4.914397 4.755626 43 H 5.290190 5.087991 4.449237 5.357701 4.686318 31 32 33 34 35 31 N 0.000000 32 H 2.058081 0.000000 33 H 2.059512 1.746306 0.000000 34 H 0.996301 2.927380 2.364269 0.000000 35 H 10.439785 8.713345 8.965958 10.973982 0.000000 36 H 7.823584 6.013663 7.122975 8.628458 4.740378 37 H 6.108048 4.501088 5.987977 7.001167 6.986760 38 C 1.373416 2.645643 3.312295 2.008708 11.023584 39 N 2.299431 2.580083 3.800043 3.113201 10.456012 40 N 2.289947 3.957954 4.341597 2.406090 12.387475 41 H 3.154366 3.525597 4.781172 3.875584 11.177197 42 H 2.455084 4.239461 4.358462 2.363943 12.836954 43 H 3.177351 4.598892 5.216258 3.394175 12.938947 36 37 38 39 40 36 H 0.000000 37 H 2.480639 0.000000 38 C 7.878325 5.847462 0.000000 39 N 6.936344 4.754258 1.264307 0.000000 40 N 9.223509 7.115620 1.387023 2.369449 0.000000 41 H 7.387262 5.051039 1.885624 1.001990 2.478497 42 H 9.852186 7.810448 2.020902 3.141505 0.998105 43 H 9.494485 7.247320 2.018484 2.566825 0.996730 41 42 43 41 H 0.000000 42 H 3.327289 0.000000 43 H 2.265835 1.654039 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.903158 -0.345783 -0.325043 2 6 0 -6.575603 -0.018463 0.993372 3 8 0 -6.243681 0.646480 -1.240398 4 7 0 -2.483561 -1.693897 0.164123 5 6 0 -2.392604 0.701295 0.019052 6 6 0 -3.708529 0.738394 -0.163507 7 7 0 -4.440001 -0.417954 -0.192098 8 6 0 -3.844122 -1.662961 0.025765 9 1 0 -6.208985 -1.319128 -0.667892 10 1 0 -7.650608 0.000182 0.859607 11 1 0 -6.323641 -0.770486 1.730605 12 1 0 -6.258302 0.954381 1.353908 13 1 0 -6.024529 0.358784 -2.117267 14 6 0 -1.798098 -0.603433 0.167215 15 8 0 -4.531154 -2.646939 0.077176 16 7 0 -0.463030 -0.648073 0.305389 17 8 0 -1.645861 1.847030 0.071596 18 1 0 -0.022244 -1.537575 0.377975 19 6 0 0.322067 0.508409 0.214581 20 6 0 -0.288338 1.740421 0.090990 21 6 0 0.460764 2.899768 0.003224 22 6 0 1.711803 0.426601 0.248218 23 6 0 1.837200 2.805832 0.040322 24 6 0 2.475880 1.578188 0.159928 25 8 0 2.190626 -0.833507 0.368399 26 1 0 3.547864 1.532290 0.173384 27 6 0 3.565041 -1.069758 0.583646 28 6 0 4.317093 -1.155817 -0.742287 29 1 0 3.613293 -2.020743 1.098984 30 1 0 3.990474 -0.312830 1.224991 31 7 0 5.731767 -1.412355 -0.576812 32 1 0 4.203083 -0.239611 -1.300339 33 1 0 3.897183 -1.958529 -1.336803 34 1 0 5.980754 -2.331363 -0.283477 35 1 0 -4.243737 1.654548 -0.307478 36 1 0 -0.044030 3.842375 -0.090560 37 1 0 2.431659 3.698203 -0.029326 38 6 0 6.582032 -0.418955 -0.156721 39 7 0 6.168061 0.759259 0.040538 40 7 0 7.876612 -0.882358 0.025350 41 1 0 6.916377 1.391364 0.251366 42 1 0 8.181845 -1.550915 -0.649986 43 1 0 8.556604 -0.170235 0.180149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6601551 0.0795584 0.0725927 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.4376933702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000068 -0.000006 -0.000007 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(RHF) = -1204.64802937 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0014 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 -0.000043471 0.000025606 -0.000052431 2 6 -0.000038512 -0.000011416 -0.000028150 3 8 0.000003257 -0.000036930 0.000006190 4 7 -0.000002774 -0.000016763 0.000004375 5 6 0.000012755 0.000028928 0.000075400 6 6 0.000005385 0.000007125 0.000027705 7 7 0.000093568 -0.000021631 -0.000005816 8 6 0.000012485 0.000018442 0.000023957 9 1 0.000001232 -0.000004438 0.000019671 10 1 -0.000001729 0.000001542 0.000003234 11 1 0.000000186 0.000007882 0.000000101 12 1 -0.000001643 0.000019227 0.000016376 13 1 0.000000244 0.000021311 0.000020616 14 6 -0.000022190 0.000012178 -0.000042573 15 8 -0.000006027 0.000013071 -0.000020205 16 7 0.000016191 -0.000021556 0.000000537 17 8 -0.000058223 -0.000039366 -0.000107692 18 1 -0.000002746 0.000021151 -0.000003424 19 6 0.000020323 0.000025903 -0.000029990 20 6 0.000019274 -0.000000362 0.000052517 21 6 0.000011830 0.000000581 0.000016696 22 6 -0.000017446 0.000027766 0.000009302 23 6 0.000017612 0.000015852 -0.000016954 24 6 -0.000014977 -0.000003740 -0.000002648 25 8 0.000025746 -0.000103442 0.000038981 26 1 0.000003341 0.000012162 -0.000010749 27 6 -0.000036030 0.000081490 -0.000021678 28 6 0.000017158 -0.000014006 0.000039107 29 1 0.000002912 -0.000033926 0.000004449 30 1 0.000007610 -0.000006163 -0.000016714 31 7 -0.000004048 0.000010880 -0.000033953 32 1 -0.000006251 -0.000013774 0.000005156 33 1 -0.000010179 0.000004994 0.000000322 34 1 0.000013900 0.000006996 0.000011944 35 1 -0.000002810 -0.000022031 0.000000966 36 1 -0.000000159 -0.000004008 0.000004790 37 1 -0.000000354 -0.000006205 0.000003267 38 6 -0.000045105 0.000004651 -0.000015588 39 7 0.000012067 0.000015588 0.000008432 40 7 0.000024399 -0.000009208 0.000018920 41 1 -0.000001548 -0.000002792 -0.000000584 42 1 -0.000008596 -0.000007667 0.000000377 43 1 0.000003341 -0.000003902 -0.000004237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107692 RMS 0.000026360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105235 RMS 0.000017969 Search for a local minimum. Step number 45 out of a maximum of 233 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 36 37 38 39 40 41 42 43 44 45 DE= -4.50D-07 DEPred=-3.64D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.39D-03 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 0 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= -1 0 0 1 0 Eigenvalues --- 0.00154 0.00275 0.00292 0.00309 0.00429 Eigenvalues --- 0.00560 0.00769 0.00815 0.01023 0.01094 Eigenvalues --- 0.01283 0.01439 0.01457 0.01594 0.01689 Eigenvalues --- 0.01842 0.01873 0.01944 0.02097 0.02138 Eigenvalues --- 0.02266 0.02330 0.02335 0.02543 0.02595 Eigenvalues --- 0.02701 0.02887 0.03122 0.03214 0.04198 Eigenvalues --- 0.04617 0.04955 0.05381 0.05497 0.05575 Eigenvalues --- 0.05693 0.05816 0.06232 0.06521 0.08332 Eigenvalues --- 0.08675 0.09703 0.12010 0.13540 0.14074 Eigenvalues --- 0.14504 0.15203 0.15332 0.15818 0.15923 Eigenvalues --- 0.15985 0.16026 0.16036 0.16091 0.16129 Eigenvalues --- 0.16178 0.16388 0.17109 0.19486 0.20795 Eigenvalues --- 0.21923 0.22354 0.22694 0.22957 0.23587 Eigenvalues --- 0.23819 0.24118 0.24737 0.24882 0.24921 Eigenvalues --- 0.25059 0.25441 0.25578 0.26083 0.26712 Eigenvalues --- 0.28066 0.28998 0.30008 0.31953 0.33294 Eigenvalues --- 0.33533 0.33588 0.33617 0.33731 0.33929 Eigenvalues --- 0.33987 0.34692 0.34992 0.35426 0.36008 Eigenvalues --- 0.36477 0.37388 0.38307 0.38803 0.38860 Eigenvalues --- 0.38934 0.38957 0.39656 0.40898 0.41510 Eigenvalues --- 0.42010 0.42411 0.42809 0.43616 0.44031 Eigenvalues --- 0.45023 0.45806 0.46984 0.48596 0.49041 Eigenvalues --- 0.49311 0.49957 0.51464 0.51817 0.56126 Eigenvalues --- 0.56645 0.57252 0.57612 0.58509 0.66093 Eigenvalues --- 0.68987 0.76470 0.86326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.57443252D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.81709 -0.11556 -0.08475 0.00590 RFO-DIIS coefs: 0.03938 -0.00435 -0.01161 0.00218 -0.01410 Iteration 1 RMS(Cart)= 0.00504123 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86438 -0.00002 -0.00006 0.00001 -0.00005 2.86433 R2 2.63101 0.00000 0.00003 0.00000 0.00003 2.63104 R3 2.77970 -0.00005 0.00016 -0.00003 0.00014 2.77984 R4 2.03396 -0.00001 -0.00003 0.00003 -0.00001 2.03395 R5 2.04743 -0.00000 0.00001 -0.00000 0.00001 2.04745 R6 2.04627 0.00001 0.00000 -0.00000 -0.00000 2.04626 R7 2.05024 0.00001 -0.00002 0.00001 -0.00001 2.05022 R8 1.79245 -0.00002 0.00006 -0.00003 0.00003 1.79248 R9 2.58501 -0.00000 -0.00006 -0.00004 -0.00010 2.58491 R10 2.43400 0.00001 0.00013 0.00003 0.00016 2.43415 R11 2.51153 -0.00000 0.00008 0.00002 0.00010 2.51163 R12 2.72390 0.00001 -0.00015 0.00001 -0.00015 2.72375 R13 2.58630 0.00000 0.00003 0.00004 0.00007 2.58637 R14 2.58624 0.00001 -0.00020 0.00004 -0.00016 2.58608 R15 2.02343 0.00002 -0.00000 -0.00000 -0.00000 2.02343 R16 2.64060 0.00001 0.00006 0.00001 0.00007 2.64067 R17 2.26993 -0.00000 0.00002 -0.00000 0.00002 2.26995 R18 2.53779 -0.00002 -0.00013 -0.00004 -0.00017 2.53762 R19 1.88099 0.00002 -0.00008 0.00001 -0.00007 1.88092 R20 2.64702 -0.00000 -0.00012 -0.00002 -0.00014 2.64688 R21 2.57351 -0.00002 0.00000 -0.00003 -0.00003 2.57348 R22 2.60873 0.00000 -0.00002 0.00001 -0.00001 2.60872 R23 2.63153 -0.00003 0.00007 0.00000 0.00007 2.63161 R24 2.61366 -0.00000 0.00006 0.00000 0.00006 2.61372 R25 2.60808 0.00002 -0.00008 0.00002 -0.00006 2.60802 R26 2.02837 0.00001 -0.00001 0.00001 -0.00000 2.02837 R27 2.61695 -0.00001 -0.00004 -0.00005 -0.00009 2.61686 R28 2.55748 -0.00006 0.00011 -0.00008 0.00003 2.55752 R29 2.62483 -0.00001 0.00012 -0.00001 0.00011 2.62494 R30 2.03052 -0.00000 -0.00002 -0.00000 -0.00002 2.03050 R31 2.02777 0.00001 -0.00003 0.00002 -0.00001 2.02776 R32 2.66657 0.00004 -0.00033 -0.00001 -0.00034 2.66623 R33 2.88521 -0.00002 0.00015 -0.00002 0.00012 2.88534 R34 2.04604 -0.00002 0.00009 -0.00006 0.00003 2.04607 R35 2.03990 -0.00002 -0.00007 0.00008 0.00001 2.03991 R36 2.73488 0.00002 -0.00005 -0.00001 -0.00006 2.73482 R37 2.03868 0.00001 0.00001 0.00002 0.00003 2.03870 R38 2.04765 -0.00001 0.00000 0.00000 0.00001 2.04765 R39 1.88274 0.00001 -0.00002 0.00002 -0.00000 1.88273 R40 2.59538 0.00001 -0.00001 0.00000 -0.00001 2.59537 R41 2.38919 -0.00001 0.00003 -0.00005 -0.00001 2.38918 R42 2.62109 -0.00003 0.00016 0.00002 0.00018 2.62127 R43 1.89349 -0.00000 0.00000 -0.00001 -0.00001 1.89347 R44 1.88615 -0.00000 0.00002 0.00000 0.00002 1.88617 R45 1.88355 -0.00001 0.00002 -0.00001 0.00001 1.88356 A1 1.88541 -0.00000 -0.00010 -0.00001 -0.00011 1.88530 A2 1.95332 -0.00006 0.00026 -0.00007 0.00019 1.95351 A3 1.92441 0.00001 -0.00001 -0.00002 -0.00004 1.92438 A4 1.91524 0.00003 0.00002 0.00002 0.00004 1.91528 A5 1.94506 -0.00000 0.00005 -0.00005 -0.00000 1.94506 A6 1.84113 0.00002 -0.00021 0.00014 -0.00008 1.84105 A7 1.91400 0.00001 -0.00008 0.00001 -0.00006 1.91393 A8 1.91664 -0.00001 0.00014 -0.00005 0.00009 1.91673 A9 1.93150 0.00001 -0.00021 0.00009 -0.00012 1.93138 A10 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90378 A11 1.89207 -0.00000 -0.00002 0.00000 -0.00002 1.89205 A12 1.90545 -0.00001 0.00017 -0.00004 0.00013 1.90558 A13 1.91252 -0.00002 0.00011 -0.00006 0.00005 1.91257 A14 2.10646 0.00002 -0.00005 0.00007 0.00001 2.10647 A15 2.03505 -0.00001 0.00002 -0.00003 -0.00001 2.03505 A16 2.12015 -0.00000 -0.00014 -0.00011 -0.00025 2.11991 A17 2.12796 0.00001 0.00012 0.00015 0.00026 2.12821 A18 2.10422 0.00001 -0.00001 0.00006 0.00005 2.10427 A19 2.13798 0.00000 -0.00012 -0.00006 -0.00018 2.13781 A20 2.04089 -0.00002 0.00013 -0.00001 0.00012 2.04101 A21 2.08527 -0.00011 0.00028 0.00000 0.00028 2.08554 A22 2.07371 0.00010 -0.00023 0.00004 -0.00020 2.07351 A23 2.11956 0.00000 0.00002 -0.00004 -0.00004 2.11953 A24 2.04886 -0.00002 0.00002 -0.00001 0.00002 2.04888 A25 2.14841 -0.00001 0.00013 0.00002 0.00015 2.14856 A26 2.08590 0.00003 -0.00016 -0.00002 -0.00017 2.08573 A27 2.14909 -0.00000 0.00000 -0.00003 -0.00003 2.14906 A28 2.09575 0.00000 -0.00013 -0.00004 -0.00016 2.09558 A29 2.03833 -0.00000 0.00012 0.00007 0.00019 2.03853 A30 2.06854 0.00002 0.00005 0.00020 0.00022 2.06876 A31 2.12127 -0.00001 0.00037 0.00008 0.00042 2.12168 A32 2.08786 -0.00001 0.00050 0.00004 0.00051 2.08837 A33 2.07020 -0.00001 0.00030 0.00013 0.00040 2.07060 A34 2.08840 0.00001 -0.00001 0.00008 0.00006 2.08847 A35 2.10515 -0.00001 0.00002 -0.00005 -0.00003 2.10513 A36 2.08963 -0.00000 -0.00001 -0.00003 -0.00004 2.08959 A37 2.10820 0.00000 0.00021 0.00013 0.00033 2.10853 A38 2.06391 0.00001 -0.00024 -0.00006 -0.00029 2.06362 A39 2.11096 -0.00001 0.00004 -0.00007 -0.00002 2.11094 A40 2.07305 0.00000 -0.00001 0.00004 0.00003 2.07309 A41 2.07938 -0.00000 -0.00006 -0.00002 -0.00008 2.07930 A42 2.13075 0.00000 0.00007 -0.00002 0.00005 2.13080 A43 2.09467 0.00003 -0.00005 0.00013 0.00008 2.09475 A44 1.99318 -0.00006 0.00002 -0.00016 -0.00015 1.99303 A45 2.19534 0.00003 0.00004 0.00004 0.00007 2.19541 A46 2.11888 0.00001 -0.00004 0.00004 0.00001 2.11888 A47 2.08689 -0.00001 0.00015 -0.00006 0.00009 2.08698 A48 2.07740 0.00000 -0.00011 0.00002 -0.00009 2.07731 A49 2.07917 -0.00002 0.00007 -0.00012 -0.00005 2.07912 A50 2.11161 0.00000 0.00012 0.00004 0.00016 2.11176 A51 2.09236 0.00002 -0.00018 0.00008 -0.00010 2.09226 A52 2.11069 -0.00001 0.00056 -0.00058 -0.00001 2.11068 A53 1.93557 -0.00000 0.00012 0.00007 0.00019 1.93576 A54 1.83700 -0.00003 0.00032 -0.00030 0.00002 1.83701 A55 1.93596 0.00001 0.00035 -0.00021 0.00014 1.93609 A56 1.91973 0.00003 -0.00027 0.00009 -0.00018 1.91955 A57 1.94053 -0.00002 -0.00022 0.00020 -0.00002 1.94051 A58 1.89182 0.00000 -0.00029 0.00014 -0.00016 1.89166 A59 1.97380 0.00001 0.00011 -0.00004 0.00007 1.97387 A60 1.92762 -0.00001 -0.00001 0.00003 0.00002 1.92764 A61 1.90430 0.00001 -0.00020 0.00003 -0.00017 1.90413 A62 1.88914 0.00001 0.00011 -0.00004 0.00007 1.88921 A63 1.88623 -0.00001 -0.00005 0.00005 0.00001 1.88623 A64 1.88008 0.00000 0.00003 -0.00003 0.00000 1.88008 A65 2.02802 -0.00001 0.00022 -0.00007 0.00016 2.02818 A66 2.10821 0.00000 0.00018 -0.00009 0.00008 2.10830 A67 2.00691 -0.00000 0.00009 -0.00010 -0.00002 2.00689 A68 2.11656 0.00001 0.00015 -0.00005 0.00010 2.11666 A69 1.95662 -0.00002 -0.00006 -0.00004 -0.00009 1.95653 A70 2.20990 0.00000 -0.00010 0.00009 -0.00001 2.20989 A71 1.95647 0.00000 -0.00001 0.00002 0.00001 1.95648 A72 2.00468 -0.00001 -0.00018 -0.00002 -0.00020 2.00448 A73 2.00252 -0.00000 -0.00007 -0.00001 -0.00008 2.00245 A74 1.95521 0.00000 0.00011 -0.00001 0.00009 1.95530 D1 1.05683 0.00000 0.00068 -0.00034 0.00034 1.05717 D2 -3.13458 0.00000 0.00072 -0.00039 0.00033 -3.13425 D3 -1.02971 -0.00001 0.00088 -0.00041 0.00047 -1.02924 D4 -3.11607 -0.00000 0.00080 -0.00037 0.00043 -3.11564 D5 -1.02429 -0.00000 0.00084 -0.00041 0.00043 -1.02386 D6 1.08057 -0.00001 0.00101 -0.00044 0.00057 1.08114 D7 -1.07249 -0.00000 0.00069 -0.00026 0.00043 -1.07206 D8 1.01929 -0.00000 0.00072 -0.00030 0.00042 1.01971 D9 3.12415 -0.00001 0.00089 -0.00032 0.00057 3.12472 D10 -2.89301 -0.00003 -0.00005 -0.00013 -0.00018 -2.89319 D11 1.25633 0.00002 -0.00032 -0.00005 -0.00036 1.25596 D12 -0.77645 -0.00002 -0.00010 -0.00020 -0.00030 -0.77675 D13 -1.38752 0.00001 -0.00121 -0.00017 -0.00139 -1.38891 D14 1.65216 0.00001 -0.00081 -0.00016 -0.00097 1.65119 D15 0.70538 -0.00001 -0.00116 -0.00021 -0.00137 0.70401 D16 -2.53812 -0.00001 -0.00075 -0.00021 -0.00096 -2.53908 D17 2.80261 0.00001 -0.00121 -0.00019 -0.00140 2.80122 D18 -0.44089 0.00001 -0.00080 -0.00018 -0.00098 -0.44187 D19 0.06657 0.00000 -0.00031 -0.00007 -0.00037 0.06620 D20 -3.08128 -0.00001 -0.00021 -0.00008 -0.00029 -3.08156 D21 -0.00818 -0.00000 0.00066 -0.00030 0.00036 -0.00782 D22 3.14027 -0.00001 0.00041 0.00018 0.00059 3.14086 D23 0.01080 0.00000 -0.00012 -0.00047 -0.00059 0.01021 D24 -3.11555 0.00001 -0.00018 0.00012 -0.00006 -3.11561 D25 -3.12363 -0.00001 -0.00037 -0.00118 -0.00154 -3.12517 D26 0.03321 -0.00000 -0.00043 -0.00059 -0.00102 0.03219 D27 -0.03248 -0.00000 -0.00044 0.00058 0.00013 -0.03235 D28 3.10246 0.00001 -0.00021 0.00011 -0.00010 3.10237 D29 3.10191 0.00001 -0.00020 0.00129 0.00109 3.10300 D30 -0.04633 0.00002 0.00004 0.00082 0.00086 -0.04547 D31 -2.99877 -0.00003 -0.00528 -0.00303 -0.00831 -3.00708 D32 0.15037 -0.00004 -0.00554 -0.00378 -0.00932 0.14105 D33 3.08600 0.00000 0.00085 0.00014 0.00099 3.08699 D34 0.04907 0.00000 0.00045 0.00013 0.00058 0.04965 D35 -0.07002 -0.00000 0.00091 -0.00042 0.00049 -0.06953 D36 -3.10694 -0.00000 0.00050 -0.00043 0.00008 -3.10686 D37 -3.12565 0.00001 -0.00068 0.00016 -0.00052 -3.12617 D38 0.02197 0.00002 -0.00077 0.00017 -0.00061 0.02136 D39 -0.08805 -0.00000 -0.00025 0.00017 -0.00008 -0.08813 D40 3.05957 0.00001 -0.00034 0.00018 -0.00017 3.05940 D41 0.02992 0.00000 -0.00341 -0.00139 -0.00481 0.02511 D42 3.05832 0.00002 0.00577 0.00184 0.00762 3.06594 D43 -3.10525 -0.00001 -0.00364 -0.00094 -0.00458 -3.10983 D44 -0.07684 0.00001 0.00555 0.00229 0.00784 -0.06899 D45 0.09525 -0.00001 -0.00571 -0.00246 -0.00817 0.08709 D46 -3.04666 -0.00001 -0.00551 -0.00258 -0.00810 -3.05476 D47 3.12244 0.00000 0.00355 0.00083 0.00438 3.12682 D48 -0.01948 0.00000 0.00374 0.00070 0.00445 -0.01504 D49 -0.13186 0.00004 0.00547 0.00363 0.00911 -0.12276 D50 3.02583 0.00003 0.00511 0.00312 0.00824 3.03407 D51 0.01320 -0.00001 -0.00007 -0.00063 -0.00069 0.01251 D52 3.13826 -0.00000 0.00030 -0.00010 0.00020 3.13845 D53 -3.12807 -0.00001 -0.00026 -0.00050 -0.00076 -3.12883 D54 -0.00301 -0.00000 0.00011 0.00002 0.00013 -0.00288 D55 -3.13954 0.00000 -0.00026 0.00004 -0.00022 -3.13977 D56 0.00314 0.00001 -0.00096 0.00048 -0.00048 0.00266 D57 0.00172 -0.00000 -0.00007 -0.00009 -0.00016 0.00157 D58 -3.13878 0.00001 -0.00077 0.00036 -0.00041 -3.13920 D59 3.12629 0.00001 0.00029 0.00062 0.00091 3.12720 D60 -0.01444 0.00001 0.00027 0.00045 0.00072 -0.01372 D61 0.00082 0.00000 -0.00007 0.00011 0.00004 0.00086 D62 -3.13991 0.00000 -0.00009 -0.00006 -0.00016 -3.14006 D63 0.00269 -0.00000 -0.00001 -0.00018 -0.00019 0.00251 D64 3.13897 -0.00000 -0.00003 -0.00009 -0.00011 3.13885 D65 -3.13979 0.00000 0.00002 -0.00000 0.00002 -3.13978 D66 -0.00352 0.00000 -0.00000 0.00009 0.00009 -0.00343 D67 0.00169 0.00000 -0.00001 0.00002 0.00001 0.00170 D68 -3.12973 0.00001 -0.00000 0.00009 0.00008 -3.12965 D69 -3.14113 -0.00001 0.00078 -0.00048 0.00030 -3.14082 D70 0.01064 -0.00000 0.00079 -0.00041 0.00038 0.01101 D71 -3.00267 0.00001 -0.00159 -0.00080 -0.00239 -3.00506 D72 0.14008 0.00002 -0.00234 -0.00033 -0.00266 0.13742 D73 -0.00394 -0.00000 0.00005 0.00011 0.00016 -0.00378 D74 3.12759 -0.00000 0.00004 0.00005 0.00009 3.12768 D75 -3.14024 -0.00000 0.00006 0.00002 0.00009 -3.14016 D76 -0.00871 -0.00000 0.00006 -0.00004 0.00002 -0.00869 D77 -1.52868 0.00003 0.00149 0.00066 0.00215 -1.52652 D78 2.67912 0.00001 0.00156 0.00070 0.00226 2.68137 D79 0.63663 0.00002 0.00155 0.00082 0.00237 0.63900 D80 -3.13045 0.00001 0.00024 0.00014 0.00038 -3.13008 D81 1.03268 0.00000 0.00003 0.00020 0.00022 1.03290 D82 -1.03072 0.00001 0.00011 0.00020 0.00031 -1.03041 D83 -1.10564 -0.00000 0.00054 -0.00014 0.00040 -1.10524 D84 3.05749 -0.00001 0.00033 -0.00008 0.00025 3.05774 D85 0.99409 -0.00001 0.00042 -0.00008 0.00034 0.99443 D86 0.99003 0.00001 -0.00014 0.00022 0.00007 0.99011 D87 -1.13002 0.00000 -0.00036 0.00028 -0.00008 -1.13010 D88 3.08976 0.00001 -0.00027 0.00028 0.00001 3.08977 D89 1.25833 -0.00000 0.00059 -0.00031 0.00028 1.25861 D90 -1.31201 0.00001 -0.00035 0.00022 -0.00014 -1.31214 D91 -2.88325 -0.00000 0.00073 -0.00033 0.00040 -2.88286 D92 0.82960 0.00000 -0.00021 0.00020 -0.00002 0.82958 D93 -0.85168 -0.00001 0.00080 -0.00036 0.00044 -0.85124 D94 2.86117 0.00000 -0.00014 0.00017 0.00003 2.86120 D95 -0.05505 0.00000 0.00044 0.00001 0.00045 -0.05460 D96 3.07160 -0.00001 0.00022 -0.00005 0.00017 3.07176 D97 -2.63184 0.00001 -0.00053 0.00052 -0.00001 -2.63185 D98 0.49480 0.00000 -0.00075 0.00046 -0.00029 0.49451 D99 -3.03851 -0.00000 0.00004 0.00000 0.00004 -3.03847 D100 0.12033 0.00001 0.00030 0.00007 0.00037 0.12071 D101 0.66728 0.00001 0.00080 0.00028 0.00108 0.66836 D102 2.97031 0.00000 0.00070 0.00022 0.00093 2.97124 D103 -2.49023 0.00000 0.00056 0.00021 0.00078 -2.48945 D104 -0.18720 -0.00001 0.00047 0.00016 0.00063 -0.18657 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.022737 0.001800 NO RMS Displacement 0.005040 0.001200 NO Predicted change in Energy=-7.849081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.381053 -6.824230 1.918691 2 6 0 6.848108 -7.015879 3.347885 3 8 0 5.430347 -7.802857 1.641368 4 7 0 6.047655 -3.236655 1.042228 5 6 0 3.984449 -4.032596 1.978091 6 6 0 4.511780 -5.246120 2.103728 7 7 0 5.798006 -5.490622 1.705459 8 6 0 6.614776 -4.469787 1.212044 9 1 0 7.216267 -6.884170 1.242456 10 1 0 7.293581 -7.997448 3.457279 11 1 0 7.585181 -6.262882 3.597386 12 1 0 6.013452 -6.939760 4.036820 13 1 0 5.283946 -7.847646 0.705267 14 6 0 4.828816 -3.018957 1.397529 15 8 0 7.763752 -4.704872 0.952254 16 7 0 4.284861 -1.803274 1.225833 17 8 0 2.706683 -3.763059 2.387793 18 1 0 4.836201 -1.091335 0.801720 19 6 0 2.937526 -1.555101 1.517329 20 6 0 2.168182 -2.548321 2.089462 21 6 0 0.836114 -2.330977 2.391760 22 6 0 2.367526 -0.316128 1.235642 23 6 0 0.283432 -1.098157 2.110011 24 6 0 1.034762 -0.083422 1.530957 25 8 0 3.220512 0.572019 0.674176 26 1 0 0.576798 0.861638 1.310599 27 6 0 2.842808 1.917585 0.480653 28 6 0 2.132700 2.096992 -0.859064 29 1 0 3.769686 2.477211 0.485988 30 1 0 2.229340 2.267161 1.297180 31 7 0 1.737226 3.465737 -1.113109 32 1 0 1.251128 1.476777 -0.904347 33 1 0 2.796556 1.785325 -1.656739 34 1 0 2.472200 4.103750 -1.326094 35 1 0 3.961134 -6.074187 2.500722 36 1 0 0.265374 -3.123256 2.837482 37 1 0 -0.750884 -0.916230 2.337232 38 6 0 0.659125 4.017875 -0.465731 39 7 0 -0.053135 3.334000 0.323860 40 7 0 0.495352 5.359916 -0.775896 41 1 0 -0.854210 3.842758 0.645443 42 1 0 0.683283 5.596505 -1.727181 43 1 0 -0.357451 5.761677 -0.452167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515739 0.000000 3 O 1.392286 2.354056 0.000000 4 N 3.708104 4.498812 4.646529 0.000000 5 C 3.679737 4.356243 4.052021 2.401287 0.000000 6 C 2.453335 3.184086 2.755803 2.742926 1.329098 7 N 1.471028 2.475215 2.342159 2.362745 2.342895 8 C 2.469288 3.331493 3.563221 1.367873 2.774272 9 H 1.076322 2.141429 2.047590 3.835376 4.372331 10 H 2.139252 1.083462 2.609030 5.481783 5.372002 11 H 2.140807 1.082836 3.292543 4.248631 4.534486 12 H 2.152893 1.084932 2.612114 4.762534 4.099612 13 H 1.929617 3.181488 0.948538 4.685940 4.226510 14 C 4.142603 4.884344 4.827732 1.288099 1.441344 15 O 2.708789 3.452275 3.939183 2.260253 3.973339 16 N 5.484896 6.184221 6.122075 2.279416 2.371923 17 O 4.805395 5.352945 4.929043 3.640019 1.368646 18 H 6.041546 6.755068 6.789885 2.475452 3.280296 19 C 6.307352 6.961586 6.727852 3.567387 2.728797 20 C 6.005068 6.591237 6.201021 4.076863 2.348255 21 C 7.152585 7.681573 7.184117 5.459089 3.602589 22 C 7.676610 8.332097 8.099172 4.702152 4.120413 23 C 8.366929 8.924502 8.465422 6.240160 4.725025 24 C 8.612297 9.227957 8.883864 5.942292 4.949400 25 O 8.138940 8.825212 8.715353 4.757541 4.846264 26 H 9.650478 10.273030 9.936791 6.840929 6.000930 27 C 9.539731 10.201482 10.125691 6.095294 6.241019 28 C 10.264144 11.089541 10.730035 6.884009 7.003590 29 H 9.766713 10.381999 10.477237 6.176311 6.682072 30 H 10.013810 10.569449 10.572142 6.703471 6.575028 31 N 11.689327 12.485426 12.174050 8.255140 8.416087 32 H 10.158366 11.024195 10.490860 7.000877 6.792105 33 H 9.987831 10.905161 10.476049 6.563106 6.962132 34 H 12.051080 12.831243 12.622352 8.501434 8.910930 35 H 2.599487 3.152632 2.425980 3.812133 2.107553 36 H 7.207143 7.664555 7.071513 6.055622 3.923897 37 H 9.270607 9.796520 9.279950 7.299420 5.680149 38 C 12.489082 13.213285 12.920299 9.161791 9.046553 39 N 12.129794 12.802026 12.483348 8.994954 8.561851 40 N 13.796945 14.509423 14.263797 10.393973 10.391223 41 H 12.952020 13.584509 13.270564 9.895012 9.338617 42 H 14.143254 14.927612 14.609060 10.699104 10.832651 43 H 14.471816 15.153429 14.895572 11.145787 10.985719 6 7 8 9 10 6 C 0.000000 7 N 1.368495 0.000000 8 C 2.412548 1.397382 0.000000 9 H 3.277079 2.041522 2.488365 0.000000 10 H 4.140087 3.404379 4.236301 2.480082 0.000000 11 H 3.565195 2.714732 3.137950 2.463289 1.764478 12 H 2.976623 2.753482 3.800226 3.042750 1.758778 13 H 3.052847 2.611552 3.665770 2.225022 3.410959 14 C 2.357856 2.672691 2.308455 4.545750 5.924779 15 O 3.492014 2.246971 1.201208 2.265678 4.163805 16 N 3.560250 4.014497 3.541043 5.865912 7.238753 17 O 2.353410 3.606430 4.141865 5.602632 6.333521 18 H 4.366086 4.592988 3.840004 6.278208 7.796480 19 C 4.055337 4.868887 4.702208 6.839748 8.015139 20 C 3.573622 4.688306 4.922814 6.708217 7.604842 21 C 4.700164 5.922393 6.273690 7.922047 8.656969 22 C 5.445752 6.226099 5.940755 8.163915 9.391717 23 C 5.923222 7.061724 7.229119 9.071648 9.927615 24 C 6.250694 7.208104 7.104820 9.194804 10.272066 25 O 6.128762 6.668031 6.101650 8.478429 9.887938 26 H 7.308751 8.232140 8.055494 10.202193 11.322844 27 C 7.532497 8.069379 7.453938 9.857910 11.268432 28 C 8.267978 8.808129 8.215905 10.531872 12.131085 29 H 7.925757 8.311893 7.542047 10.004330 11.443989 30 H 7.893633 8.548992 8.039015 10.422058 11.647951 31 N 9.692401 10.229889 9.600488 11.945257 13.533888 32 H 8.054670 8.719509 8.283083 10.492716 12.053878 33 H 8.156244 8.558766 7.869889 10.153784 11.919692 34 H 10.165807 10.597324 9.854371 12.240834 13.876792 35 H 1.070752 2.084968 3.358066 3.582624 3.964737 36 H 4.803843 6.123390 6.691046 8.062474 8.575405 37 H 6.818951 8.013249 8.255105 10.014506 10.775507 38 C 10.356962 11.024231 10.503576 12.836222 14.274943 39 N 9.880528 10.677950 10.302864 12.573743 13.863414 40 N 11.700936 12.329210 11.748289 14.112479 15.574172 41 H 10.654958 11.510325 11.189512 13.437113 14.645251 42 H 12.120056 12.683367 12.047899 14.396731 15.980307 43 H 12.305023 13.006123 12.492574 14.837466 16.221454 11 12 13 14 15 11 H 0.000000 12 H 1.766804 0.000000 13 H 4.021382 3.529261 0.000000 14 C 4.791656 4.872568 4.899246 0.000000 15 O 3.075062 4.191995 4.010919 3.413858 0.000000 16 N 6.033612 6.105175 6.148463 1.342852 4.538370 17 O 5.613553 4.872930 5.114395 2.457186 5.340574 18 H 6.489802 6.786447 6.771818 2.017614 4.653049 19 C 6.934734 6.693557 6.764707 2.394620 5.790753 20 C 6.739115 6.153295 6.301336 2.789130 6.103634 21 C 7.903374 7.124040 7.284306 4.171749 7.463225 22 C 8.256248 8.062994 8.093860 3.659158 6.961367 23 C 9.066543 8.406548 8.516693 4.985742 8.384747 24 C 9.239256 8.836067 8.889348 4.798960 8.183642 25 O 8.620403 8.691071 8.668881 4.000623 6.968782 26 H 10.252102 9.891981 9.918433 5.757276 9.097623 27 C 9.956112 10.057429 10.068235 5.399476 8.264081 28 C 10.930553 10.986028 10.548617 6.207591 9.014154 29 H 10.031352 10.311268 10.437612 5.671025 8.231177 30 H 10.331390 10.324366 10.582548 5.891553 8.908307 31 N 12.289563 12.372641 11.994931 7.610025 10.360675 32 H 10.967596 10.859695 10.285882 6.189516 9.169189 33 H 10.738268 10.903768 10.225474 6.044813 8.579192 34 H 12.563848 12.777341 12.444606 7.981524 10.525360 35 H 3.791042 2.705703 2.849324 3.362192 4.328126 36 H 8.000892 7.003179 7.214726 4.786371 7.891847 37 H 9.983218 9.215625 9.334185 6.036353 9.421835 38 C 13.045042 13.000444 12.788698 8.388985 11.338991 39 N 12.694880 12.495587 12.395932 8.083704 11.230407 40 N 14.299674 14.314108 14.126718 9.680299 12.534595 41 H 13.493007 13.226069 13.204018 8.941227 12.141885 42 H 14.718432 14.791631 14.416244 10.058600 12.784004 43 H 14.969111 14.901876 14.777642 10.364278 13.321973 16 17 18 19 20 16 N 0.000000 17 O 2.771562 0.000000 18 H 0.995341 3.766773 0.000000 19 C 1.400668 2.384549 2.081380 0.000000 20 C 2.404429 1.361827 3.301425 1.380475 0.000000 21 C 3.678548 2.355823 4.479468 2.404692 1.383123 22 C 2.426493 3.650179 2.623659 1.392588 2.398214 23 C 4.158172 3.612618 4.737021 2.757586 2.378168 24 C 3.689734 4.131491 3.999827 2.405522 2.769891 25 O 2.660673 4.689712 2.322383 2.305565 3.584265 26 H 4.567129 5.204284 4.713340 3.384730 3.842779 27 C 4.059507 5.993783 3.623575 3.625358 4.794549 28 C 4.918401 6.723967 4.498061 4.430889 5.502182 29 H 4.374395 6.609675 3.737869 4.244490 5.512886 30 H 4.560559 6.146613 4.280269 3.893544 4.880607 31 N 6.302664 8.090219 5.834134 5.793854 6.827231 32 H 4.949741 6.357099 4.728490 4.230927 5.099539 33 H 4.837594 6.866650 4.298761 4.610101 5.762757 34 H 6.685133 8.702564 6.091388 6.350133 7.483883 35 H 4.468874 2.632055 5.336774 4.736768 3.976876 36 H 4.527255 2.563504 5.400507 3.367834 2.123855 37 H 5.232664 4.479035 5.796893 3.832070 3.353514 38 C 7.063506 8.536863 6.720002 6.338904 7.205636 39 N 6.784051 7.889528 6.611924 5.854206 6.530949 40 N 8.347369 9.905936 7.934133 7.683785 8.576062 41 H 7.656668 8.576957 7.533291 6.653896 7.215673 42 H 8.743476 10.422504 8.268571 8.170307 9.116462 43 H 9.033007 10.400715 8.689650 8.262628 9.049572 21 22 23 24 25 21 C 0.000000 22 C 2.782346 0.000000 23 C 1.380103 2.391556 0.000000 24 C 2.414942 1.384783 1.389059 0.000000 25 O 4.130718 1.353379 3.671178 2.437454 0.000000 26 H 3.380672 2.144635 2.136801 1.073045 2.734618 27 C 5.072419 2.405281 4.277840 2.894167 1.410907 28 C 5.644103 3.204074 4.737528 3.416413 2.420683 29 H 5.946132 3.214153 5.251159 3.889552 1.991673 30 H 4.927683 2.587715 3.971476 2.647057 2.060112 31 N 6.833593 4.496267 5.773313 4.481191 3.710543 32 H 5.053271 3.006728 4.080818 2.900301 2.681194 33 H 6.097345 3.600839 5.368302 4.093598 2.661770 34 H 7.609529 5.109675 6.607372 5.268907 4.127248 35 H 4.877422 6.106984 6.199921 6.737459 6.932304 36 H 1.073367 3.855502 2.151875 3.396992 5.202671 37 H 2.126744 3.361265 1.074493 2.128891 4.555505 38 C 6.964517 4.959525 5.740154 4.576953 4.442299 39 N 6.095813 4.473744 4.790368 3.784095 4.297444 40 N 8.324661 6.306250 7.076727 5.936536 5.696767 41 H 6.634894 5.293794 5.277483 4.446036 5.225124 42 H 8.934987 6.824531 7.726734 6.557482 6.119600 43 H 8.660459 6.871238 7.350701 6.327418 6.403360 26 27 28 29 30 26 H 0.000000 27 C 2.634129 0.000000 28 C 2.941831 1.526854 0.000000 29 H 3.672137 1.082733 2.152546 0.000000 30 H 2.169463 1.079474 2.165107 1.753516 0.000000 31 N 3.741963 2.481766 1.447204 2.768607 2.736467 32 H 2.395643 2.155455 1.078836 3.045822 2.535415 33 H 3.819113 2.141980 1.083572 2.452951 3.046234 34 H 4.588681 2.860245 2.088170 2.759119 3.211481 35 H 7.808699 8.318638 9.022167 8.787617 8.603819 36 H 4.278754 6.132527 6.663508 7.012485 5.940226 37 H 2.444899 4.938827 5.254605 5.947949 4.483015 38 C 3.622700 3.174166 2.452738 3.599306 2.939121 39 N 2.735515 3.227584 2.776215 3.921011 2.700961 40 N 4.959294 4.351908 3.651642 4.541321 4.107248 41 H 3.373024 4.171497 3.772647 4.823956 3.523570 42 H 5.626581 4.803387 3.886003 4.914671 4.756215 43 H 5.290609 5.088109 4.449306 5.357341 4.686506 31 32 33 34 35 31 N 0.000000 32 H 2.058114 0.000000 33 H 2.059490 1.746323 0.000000 34 H 0.996299 2.927435 2.364240 0.000000 35 H 10.441057 8.715256 8.967310 10.975056 0.000000 36 H 7.822297 6.011098 7.120328 8.627576 4.741312 37 H 6.107141 4.499152 5.986195 7.000602 6.988158 38 C 1.373410 2.645757 3.312309 2.008691 11.025099 39 N 2.299483 2.580479 3.800251 3.113226 10.457871 40 N 2.289951 3.958088 4.341558 2.405950 12.388969 41 H 3.154392 3.525927 4.781335 3.875574 11.179239 42 H 2.455209 4.239299 4.358437 2.364194 12.838400 43 H 3.177397 4.599169 5.216333 3.394023 12.940533 36 37 38 39 40 36 H 0.000000 37 H 2.480724 0.000000 38 C 7.877944 5.847232 0.000000 39 N 6.936562 4.754469 1.264299 0.000000 40 N 9.223534 7.115805 1.387118 2.369522 0.000000 41 H 7.388088 5.051811 1.885618 1.001984 2.478566 42 H 9.851143 7.809738 2.020869 3.141338 0.998116 43 H 9.494826 7.247757 2.018528 2.566796 0.996738 41 42 43 41 H 0.000000 42 H 3.326989 0.000000 43 H 2.265781 1.654107 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.904774 -0.345005 -0.319042 2 6 0 -6.573780 -0.018782 1.001365 3 8 0 -6.247823 0.648052 -1.232615 4 7 0 -2.484194 -1.694128 0.160053 5 6 0 -2.392520 0.700927 0.013467 6 6 0 -3.709144 0.738557 -0.164267 7 7 0 -4.441188 -0.417391 -0.190208 8 6 0 -3.845129 -1.662620 0.026118 9 1 0 -6.211539 -1.318054 -0.661882 10 1 0 -7.649145 -0.000437 0.870429 11 1 0 -6.319641 -0.771152 1.737494 12 1 0 -6.255882 0.954005 1.361507 13 1 0 -6.030853 0.361249 -2.110335 14 6 0 -1.798136 -0.603934 0.160157 15 8 0 -4.532603 -2.646165 0.080139 16 7 0 -0.462677 -0.649406 0.293326 17 8 0 -1.645155 1.846498 0.061467 18 1 0 -0.022445 -1.538905 0.368770 19 6 0 0.322430 0.507415 0.208218 20 6 0 -0.287746 1.739665 0.085916 21 6 0 0.461518 2.899337 0.003509 22 6 0 1.712104 0.425755 0.246149 23 6 0 1.837813 2.805487 0.044625 24 6 0 2.476319 1.577590 0.163220 25 8 0 2.190572 -0.834628 0.365052 26 1 0 3.548261 1.531921 0.179947 27 6 0 3.564553 -1.071397 0.581329 28 6 0 4.318717 -1.152759 -0.743774 29 1 0 3.612269 -2.024235 1.093320 30 1 0 3.989076 -0.316835 1.226062 31 7 0 5.733062 -1.410153 -0.577107 32 1 0 4.205636 -0.234552 -1.298747 33 1 0 3.899525 -1.953300 -1.341720 34 1 0 5.981608 -2.330303 -0.287003 35 1 0 -4.244287 1.654986 -0.306707 36 1 0 -0.043155 3.842079 -0.089552 37 1 0 2.432433 3.698047 -0.020941 38 6 0 6.582978 -0.418487 -0.152258 39 7 0 6.169060 0.759050 0.049062 40 7 0 7.877263 -0.882994 0.029838 41 1 0 6.917280 1.390177 0.263110 42 1 0 8.183343 -1.548437 -0.648201 43 1 0 8.557084 -0.171652 0.188968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6607425 0.0795352 0.0725725 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.3865568687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000220 -0.000017 0.000015 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64803048 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0014 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 -0.000059471 0.000020085 -0.000065519 2 6 -0.000042965 -0.000004223 -0.000021961 3 8 -0.000003310 -0.000011463 -0.000012584 4 7 -0.000040896 -0.000011943 0.000016156 5 6 0.000002298 -0.000029016 0.000114121 6 6 -0.000062467 0.000046574 0.000037194 7 7 0.000156166 -0.000045634 -0.000006752 8 6 0.000004386 -0.000025285 0.000028660 9 1 0.000002485 -0.000008131 0.000015506 10 1 -0.000004224 0.000004289 0.000002963 11 1 -0.000006837 0.000009222 -0.000002647 12 1 -0.000000824 0.000028504 0.000028006 13 1 0.000010000 0.000019912 0.000033143 14 6 0.000038067 0.000029977 -0.000116979 15 8 -0.000007720 0.000045683 -0.000028961 16 7 0.000053309 -0.000026846 0.000075295 17 8 -0.000053837 -0.000017217 -0.000120199 18 1 -0.000011451 0.000042961 -0.000033831 19 6 -0.000022076 0.000018255 -0.000026365 20 6 0.000025415 -0.000024832 0.000050808 21 6 0.000014857 0.000001504 0.000010743 22 6 0.000041991 0.000027336 0.000018621 23 6 0.000040245 0.000049272 -0.000038608 24 6 -0.000062637 -0.000040153 0.000015743 25 8 0.000025322 -0.000198732 0.000039947 26 1 0.000016219 0.000017963 -0.000014294 27 6 -0.000054900 0.000229071 -0.000057198 28 6 0.000043244 -0.000051523 0.000052666 29 1 -0.000000918 -0.000049833 0.000008249 30 1 -0.000004570 -0.000018058 -0.000009059 31 7 -0.000042060 0.000018245 -0.000033257 32 1 -0.000000792 0.000000368 0.000000404 33 1 -0.000017862 0.000004799 -0.000007054 34 1 0.000017628 -0.000001866 0.000016440 35 1 0.000006784 -0.000033134 0.000001376 36 1 -0.000003760 -0.000000518 0.000008144 37 1 -0.000007943 -0.000014228 0.000009988 38 6 -0.000017511 0.000075391 0.000012432 39 7 0.000015970 -0.000003494 -0.000010495 40 7 0.000030036 -0.000079082 0.000020006 41 1 -0.000002424 0.000001276 0.000002432 42 1 -0.000016765 0.000009104 0.000008971 43 1 0.000003798 -0.000004582 -0.000022251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229071 RMS 0.000045517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146250 RMS 0.000027121 Search for a local minimum. Step number 46 out of a maximum of 233 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 36 37 38 39 40 41 42 43 44 45 46 DE= -1.11D-06 DEPred=-7.85D-07 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.5227D+00 7.9317D-02 Trust test= 1.41D+00 RLast= 2.64D-02 DXMaxT set to 1.50D+00 ITU= 1 0 0 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 0 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 -1 0 0 1 0 Eigenvalues --- 0.00106 0.00249 0.00273 0.00305 0.00437 Eigenvalues --- 0.00557 0.00772 0.00800 0.01021 0.01094 Eigenvalues --- 0.01289 0.01439 0.01456 0.01599 0.01686 Eigenvalues --- 0.01853 0.01878 0.01958 0.02098 0.02139 Eigenvalues --- 0.02265 0.02329 0.02339 0.02543 0.02595 Eigenvalues --- 0.02698 0.02924 0.03161 0.03233 0.04203 Eigenvalues --- 0.04634 0.04953 0.05381 0.05495 0.05573 Eigenvalues --- 0.05692 0.05853 0.06253 0.06545 0.08332 Eigenvalues --- 0.08667 0.09731 0.12060 0.13555 0.14180 Eigenvalues --- 0.14496 0.15224 0.15305 0.15827 0.15923 Eigenvalues --- 0.15990 0.16027 0.16045 0.16091 0.16141 Eigenvalues --- 0.16184 0.16430 0.17236 0.19411 0.20765 Eigenvalues --- 0.22032 0.22386 0.22714 0.23017 0.23589 Eigenvalues --- 0.23838 0.24025 0.24710 0.24939 0.24999 Eigenvalues --- 0.25102 0.25441 0.25459 0.26108 0.26710 Eigenvalues --- 0.28106 0.29047 0.30113 0.31852 0.33313 Eigenvalues --- 0.33535 0.33592 0.33617 0.33758 0.33932 Eigenvalues --- 0.33976 0.34702 0.34996 0.35459 0.35906 Eigenvalues --- 0.36700 0.37390 0.38344 0.38811 0.38861 Eigenvalues --- 0.38936 0.38953 0.39627 0.41127 0.41447 Eigenvalues --- 0.42047 0.42553 0.42818 0.43718 0.44037 Eigenvalues --- 0.45126 0.46472 0.46972 0.48571 0.49186 Eigenvalues --- 0.49861 0.50041 0.51881 0.52402 0.56392 Eigenvalues --- 0.56672 0.57250 0.57650 0.58529 0.66538 Eigenvalues --- 0.71628 0.77029 0.87149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.55193161D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95921 0.01154 -1.04904 0.05757 -0.01964 RFO-DIIS coefs: -0.07036 0.11072 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00663535 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86433 -0.00002 -0.00005 0.00006 0.00001 2.86434 R2 2.63104 -0.00001 0.00009 -0.00003 0.00006 2.63110 R3 2.77984 -0.00010 0.00003 -0.00014 -0.00010 2.77973 R4 2.03395 -0.00001 -0.00006 0.00002 -0.00004 2.03391 R5 2.04745 -0.00001 0.00001 -0.00002 -0.00000 2.04745 R6 2.04626 0.00000 0.00003 -0.00000 0.00003 2.04629 R7 2.05022 0.00002 -0.00002 0.00002 -0.00000 2.05022 R8 1.79248 -0.00004 0.00005 -0.00002 0.00002 1.79250 R9 2.58491 -0.00000 -0.00013 0.00001 -0.00012 2.58479 R10 2.43415 -0.00004 0.00021 -0.00007 0.00014 2.43429 R11 2.51163 -0.00004 0.00012 -0.00007 0.00005 2.51168 R12 2.72375 0.00006 -0.00025 0.00013 -0.00011 2.72363 R13 2.58637 -0.00000 0.00004 -0.00000 0.00003 2.58640 R14 2.58608 0.00004 -0.00023 0.00014 -0.00009 2.58599 R15 2.02343 0.00002 0.00002 -0.00000 0.00002 2.02345 R16 2.64067 0.00001 0.00019 -0.00003 0.00016 2.64083 R17 2.26995 -0.00001 0.00001 -0.00001 0.00000 2.26995 R18 2.53762 -0.00002 -0.00016 -0.00002 -0.00017 2.53745 R19 1.88092 0.00004 -0.00009 0.00004 -0.00005 1.88088 R20 2.64688 0.00001 -0.00018 0.00008 -0.00010 2.64678 R21 2.57348 -0.00004 0.00002 -0.00006 -0.00004 2.57344 R22 2.60872 -0.00001 0.00001 -0.00002 -0.00001 2.60871 R23 2.63161 -0.00005 0.00006 -0.00002 0.00004 2.63165 R24 2.61372 -0.00000 0.00005 -0.00001 0.00004 2.61377 R25 2.60802 0.00002 -0.00007 0.00002 -0.00005 2.60796 R26 2.02837 0.00001 -0.00001 0.00001 -0.00000 2.02837 R27 2.61686 0.00001 -0.00008 0.00004 -0.00004 2.61682 R28 2.55752 -0.00007 0.00013 -0.00009 0.00004 2.55755 R29 2.62494 -0.00004 0.00014 -0.00007 0.00006 2.62501 R30 2.03050 0.00001 -0.00003 0.00001 -0.00001 2.03049 R31 2.02776 0.00001 -0.00002 0.00001 -0.00001 2.02775 R32 2.66623 0.00014 -0.00041 0.00022 -0.00019 2.66604 R33 2.88534 -0.00005 0.00018 -0.00012 0.00007 2.88540 R34 2.04607 -0.00003 0.00011 -0.00008 0.00003 2.04610 R35 2.03991 -0.00001 -0.00008 0.00006 -0.00003 2.03988 R36 2.73482 0.00002 -0.00007 0.00004 -0.00003 2.73479 R37 2.03870 0.00000 0.00004 -0.00003 0.00001 2.03872 R38 2.04765 -0.00001 0.00001 -0.00001 0.00000 2.04766 R39 1.88273 0.00001 -0.00000 0.00001 0.00001 1.88274 R40 2.59537 -0.00001 0.00004 0.00001 0.00005 2.59542 R41 2.38918 -0.00001 -0.00004 -0.00000 -0.00004 2.38914 R42 2.62127 -0.00008 0.00033 -0.00016 0.00016 2.62144 R43 1.89347 0.00000 -0.00001 0.00001 -0.00000 1.89347 R44 1.88617 -0.00001 0.00004 -0.00002 0.00002 1.88619 R45 1.88356 -0.00001 0.00004 -0.00002 0.00002 1.88358 A1 1.88530 0.00002 -0.00023 0.00011 -0.00012 1.88518 A2 1.95351 -0.00010 0.00021 -0.00017 0.00004 1.95355 A3 1.92438 0.00002 -0.00003 0.00005 0.00002 1.92439 A4 1.91528 0.00002 0.00021 -0.00018 0.00003 1.91531 A5 1.94506 -0.00001 0.00004 0.00005 0.00009 1.94515 A6 1.84105 0.00004 -0.00019 0.00014 -0.00005 1.84100 A7 1.91393 0.00001 -0.00005 0.00005 -0.00000 1.91393 A8 1.91673 -0.00002 0.00014 -0.00009 0.00005 1.91679 A9 1.93138 0.00002 -0.00006 0.00012 0.00006 1.93144 A10 1.90378 0.00001 -0.00003 0.00001 -0.00001 1.90376 A11 1.89205 -0.00000 -0.00007 0.00002 -0.00005 1.89201 A12 1.90558 -0.00002 0.00007 -0.00013 -0.00006 1.90552 A13 1.91257 -0.00003 0.00003 -0.00003 0.00000 1.91257 A14 2.10647 0.00003 0.00004 0.00007 0.00011 2.10658 A15 2.03505 -0.00002 -0.00004 -0.00002 -0.00006 2.03499 A16 2.11991 -0.00000 -0.00023 -0.00003 -0.00025 2.11966 A17 2.12821 0.00002 0.00028 0.00006 0.00032 2.12853 A18 2.10427 0.00001 0.00009 0.00003 0.00012 2.10439 A19 2.13781 0.00002 -0.00024 0.00006 -0.00018 2.13763 A20 2.04101 -0.00003 0.00014 -0.00009 0.00005 2.04106 A21 2.08554 -0.00015 0.00004 -0.00020 -0.00016 2.08539 A22 2.07351 0.00014 0.00012 0.00018 0.00030 2.07381 A23 2.11953 0.00000 0.00000 -0.00001 -0.00001 2.11952 A24 2.04888 -0.00003 -0.00004 -0.00002 -0.00005 2.04882 A25 2.14856 -0.00004 0.00018 -0.00015 0.00003 2.14859 A26 2.08573 0.00007 -0.00014 0.00017 0.00003 2.08576 A27 2.14906 0.00000 0.00002 -0.00003 -0.00001 2.14905 A28 2.09558 0.00002 -0.00026 0.00006 -0.00018 2.09540 A29 2.03853 -0.00002 0.00024 -0.00003 0.00020 2.03872 A30 2.06876 0.00004 0.00007 0.00014 0.00019 2.06894 A31 2.12168 -0.00002 0.00046 -0.00004 0.00038 2.12206 A32 2.08837 -0.00002 0.00064 -0.00018 0.00043 2.08880 A33 2.07060 -0.00001 0.00044 0.00005 0.00044 2.07105 A34 2.08847 0.00003 0.00003 0.00006 0.00008 2.08855 A35 2.10513 -0.00003 0.00001 -0.00007 -0.00004 2.10509 A36 2.08959 0.00000 -0.00005 0.00001 -0.00004 2.08955 A37 2.10853 0.00000 0.00036 0.00000 0.00035 2.10887 A38 2.06362 0.00002 -0.00037 0.00004 -0.00031 2.06331 A39 2.11094 -0.00002 0.00002 -0.00005 -0.00002 2.11091 A40 2.07309 0.00000 0.00003 0.00003 0.00006 2.07314 A41 2.07930 0.00000 -0.00010 0.00002 -0.00008 2.07922 A42 2.13080 -0.00000 0.00007 -0.00005 0.00002 2.13082 A43 2.09475 0.00002 0.00002 0.00005 0.00007 2.09481 A44 1.99303 -0.00005 0.00000 -0.00008 -0.00008 1.99295 A45 2.19541 0.00002 -0.00003 0.00003 0.00001 2.19542 A46 2.11888 0.00000 -0.00005 0.00003 -0.00002 2.11886 A47 2.08698 -0.00002 0.00015 -0.00010 0.00005 2.08703 A48 2.07731 0.00002 -0.00010 0.00007 -0.00003 2.07728 A49 2.07912 -0.00002 0.00003 -0.00006 -0.00004 2.07908 A50 2.11176 -0.00002 0.00011 -0.00004 0.00007 2.11183 A51 2.09226 0.00004 -0.00014 0.00011 -0.00003 2.09223 A52 2.11068 -0.00000 0.00031 -0.00014 0.00017 2.11084 A53 1.93576 -0.00000 0.00011 -0.00002 0.00009 1.93585 A54 1.83701 -0.00003 0.00036 -0.00029 0.00007 1.83708 A55 1.93609 0.00000 0.00035 -0.00022 0.00013 1.93623 A56 1.91955 0.00004 -0.00025 0.00018 -0.00006 1.91948 A57 1.94051 -0.00001 -0.00022 0.00012 -0.00010 1.94041 A58 1.89166 0.00001 -0.00034 0.00022 -0.00012 1.89154 A59 1.97387 -0.00002 0.00020 -0.00015 0.00005 1.97392 A60 1.92764 0.00000 -0.00006 0.00001 -0.00005 1.92759 A61 1.90413 0.00002 -0.00023 0.00017 -0.00006 1.90407 A62 1.88921 0.00001 0.00011 -0.00006 0.00005 1.88926 A63 1.88623 -0.00000 -0.00004 0.00006 0.00001 1.88624 A64 1.88008 -0.00001 0.00003 -0.00003 0.00000 1.88008 A65 2.02818 -0.00001 0.00026 -0.00016 0.00010 2.02828 A66 2.10830 -0.00001 0.00012 -0.00011 0.00001 2.10831 A67 2.00689 0.00001 -0.00009 -0.00005 -0.00014 2.00675 A68 2.11666 -0.00001 0.00022 -0.00010 0.00012 2.11677 A69 1.95653 -0.00000 -0.00022 0.00008 -0.00014 1.95639 A70 2.20989 0.00002 -0.00000 0.00003 0.00002 2.20991 A71 1.95648 0.00000 -0.00001 0.00003 0.00002 1.95651 A72 2.00448 0.00001 -0.00040 0.00018 -0.00022 2.00426 A73 2.00245 -0.00000 -0.00017 0.00009 -0.00008 2.00237 A74 1.95530 -0.00002 0.00011 -0.00007 0.00004 1.95535 D1 1.05717 0.00001 0.00016 0.00001 0.00016 1.05733 D2 -3.13425 0.00001 0.00017 0.00000 0.00018 -3.13407 D3 -1.02924 -0.00001 0.00031 -0.00013 0.00018 -1.02906 D4 -3.11564 -0.00001 0.00040 -0.00025 0.00014 -3.11549 D5 -1.02386 -0.00001 0.00041 -0.00026 0.00016 -1.02371 D6 1.08114 -0.00002 0.00055 -0.00039 0.00016 1.08130 D7 -1.07206 -0.00000 0.00027 -0.00016 0.00012 -1.07195 D8 1.01971 -0.00000 0.00029 -0.00016 0.00013 1.01984 D9 3.12472 -0.00002 0.00043 -0.00029 0.00013 3.12485 D10 -2.89319 -0.00005 -0.00102 0.00006 -0.00096 -2.89414 D11 1.25596 0.00004 -0.00127 0.00032 -0.00095 1.25501 D12 -0.77675 -0.00001 -0.00119 0.00023 -0.00096 -0.77770 D13 -1.38891 0.00001 0.00070 0.00035 0.00105 -1.38786 D14 1.65119 0.00001 0.00261 -0.00006 0.00255 1.65373 D15 0.70401 -0.00000 0.00069 0.00025 0.00095 0.70496 D16 -2.53908 -0.00001 0.00260 -0.00016 0.00244 -2.53664 D17 2.80122 0.00002 0.00074 0.00030 0.00104 2.80226 D18 -0.44187 0.00001 0.00265 -0.00011 0.00254 -0.43934 D19 0.06620 0.00000 -0.00112 -0.00008 -0.00120 0.06500 D20 -3.08156 -0.00000 -0.00105 0.00005 -0.00100 -3.08256 D21 -0.00782 -0.00001 0.00054 -0.00024 0.00029 -0.00753 D22 3.14086 -0.00003 0.00068 -0.00067 0.00001 3.14087 D23 0.01021 0.00001 -0.00034 -0.00014 -0.00048 0.00973 D24 -3.11561 0.00000 0.00001 0.00012 0.00014 -3.11548 D25 -3.12517 -0.00001 -0.00133 -0.00056 -0.00190 -3.12707 D26 0.03219 -0.00001 -0.00098 -0.00030 -0.00128 0.03091 D27 -0.03235 0.00000 0.00022 0.00036 0.00058 -0.03177 D28 3.10237 0.00002 0.00008 0.00077 0.00085 3.10322 D29 3.10300 0.00001 0.00121 0.00078 0.00200 3.10500 D30 -0.04547 0.00003 0.00108 0.00120 0.00228 -0.04319 D31 -3.00708 -0.00003 -0.00923 -0.00076 -0.00999 -3.01707 D32 0.14105 -0.00004 -0.01028 -0.00121 -0.01148 0.12957 D33 3.08699 -0.00001 0.00169 -0.00058 0.00111 3.08810 D34 0.04965 -0.00001 -0.00027 -0.00017 -0.00044 0.04921 D35 -0.06953 -0.00000 0.00136 -0.00083 0.00053 -0.06900 D36 -3.10686 -0.00001 -0.00060 -0.00042 -0.00103 -3.10789 D37 -3.12617 0.00002 -0.00095 0.00073 -0.00022 -3.12639 D38 0.02136 0.00002 -0.00102 0.00060 -0.00041 0.02095 D39 -0.08813 0.00000 0.00100 0.00030 0.00130 -0.08683 D40 3.05940 0.00001 0.00094 0.00017 0.00110 3.06050 D41 0.02511 0.00002 -0.00484 0.00074 -0.00410 0.02101 D42 3.06594 0.00001 0.00839 -0.00026 0.00813 3.07407 D43 -3.10983 -0.00000 -0.00472 0.00034 -0.00437 -3.11420 D44 -0.06899 -0.00001 0.00852 -0.00066 0.00786 -0.06113 D45 0.08709 -0.00000 -0.00901 0.00019 -0.00882 0.07827 D46 -3.05476 -0.00000 -0.00887 0.00010 -0.00877 -3.06353 D47 3.12682 -0.00001 0.00433 -0.00080 0.00354 3.13035 D48 -0.01504 -0.00001 0.00448 -0.00089 0.00359 -0.01145 D49 -0.12276 0.00003 0.00991 0.00069 0.01059 -0.11217 D50 3.03407 0.00003 0.00900 0.00067 0.00967 3.04374 D51 0.01251 -0.00001 -0.00063 -0.00018 -0.00081 0.01170 D52 3.13845 -0.00000 0.00030 -0.00017 0.00014 3.13859 D53 -3.12883 -0.00001 -0.00077 -0.00009 -0.00086 -3.12968 D54 -0.00288 -0.00000 0.00016 -0.00008 0.00008 -0.00280 D55 -3.13977 -0.00000 -0.00030 0.00003 -0.00027 -3.14004 D56 0.00266 0.00001 -0.00095 0.00035 -0.00060 0.00205 D57 0.00157 -0.00000 -0.00016 -0.00006 -0.00022 0.00135 D58 -3.13920 0.00001 -0.00081 0.00026 -0.00055 -3.13975 D59 3.12720 0.00001 0.00089 0.00016 0.00105 3.12825 D60 -0.01372 0.00001 0.00072 0.00014 0.00085 -0.01287 D61 0.00086 0.00001 -0.00002 0.00014 0.00012 0.00098 D62 -3.14006 0.00000 -0.00019 0.00012 -0.00007 -3.14013 D63 0.00251 -0.00000 -0.00013 -0.00007 -0.00020 0.00231 D64 3.13885 -0.00000 -0.00009 -0.00004 -0.00013 3.13872 D65 -3.13978 -0.00000 0.00005 -0.00006 -0.00000 -3.13978 D66 -0.00343 -0.00000 0.00009 -0.00003 0.00006 -0.00337 D67 0.00170 0.00001 0.00002 0.00012 0.00014 0.00184 D68 -3.12965 0.00001 0.00008 0.00005 0.00013 -3.12952 D69 -3.14082 -0.00001 0.00075 -0.00023 0.00052 -3.14031 D70 0.01101 -0.00001 0.00080 -0.00030 0.00051 0.01152 D71 -3.00506 0.00001 -0.00183 0.00032 -0.00152 -3.00657 D72 0.13742 0.00002 -0.00252 0.00065 -0.00187 0.13555 D73 -0.00378 -0.00000 0.00013 -0.00006 0.00007 -0.00371 D74 3.12768 -0.00000 0.00007 0.00001 0.00008 3.12776 D75 -3.14016 -0.00000 0.00009 -0.00009 0.00000 -3.14015 D76 -0.00869 -0.00000 0.00003 -0.00002 0.00001 -0.00868 D77 -1.52652 0.00003 0.00122 0.00017 0.00139 -1.52513 D78 2.68137 0.00000 0.00125 0.00014 0.00138 2.68276 D79 0.63900 0.00001 0.00127 0.00015 0.00142 0.64042 D80 -3.13008 -0.00000 0.00009 -0.00015 -0.00007 -3.13014 D81 1.03290 0.00001 -0.00015 0.00002 -0.00013 1.03278 D82 -1.03041 -0.00000 -0.00000 -0.00006 -0.00006 -1.03048 D83 -1.10524 -0.00002 0.00044 -0.00041 0.00003 -1.10521 D84 3.05774 -0.00001 0.00021 -0.00024 -0.00003 3.05771 D85 0.99443 -0.00002 0.00035 -0.00032 0.00003 0.99446 D86 0.99011 0.00001 -0.00028 0.00005 -0.00023 0.98988 D87 -1.13010 0.00001 -0.00052 0.00023 -0.00029 -1.13039 D88 3.08977 0.00001 -0.00038 0.00015 -0.00023 3.08954 D89 1.25861 0.00000 0.00024 -0.00022 0.00002 1.25863 D90 -1.31214 0.00001 -0.00028 0.00040 0.00012 -1.31202 D91 -2.88286 -0.00001 0.00037 -0.00035 0.00003 -2.88283 D92 0.82958 0.00000 -0.00015 0.00027 0.00012 0.82970 D93 -0.85124 -0.00001 0.00044 -0.00038 0.00006 -0.85118 D94 2.86120 -0.00000 -0.00008 0.00024 0.00016 2.86136 D95 -0.05460 -0.00001 0.00065 -0.00030 0.00034 -0.05426 D96 3.07176 -0.00000 0.00028 0.00008 0.00036 3.07212 D97 -2.63185 0.00001 0.00002 0.00034 0.00037 -2.63149 D98 0.49451 0.00001 -0.00035 0.00073 0.00038 0.49489 D99 -3.03847 0.00000 0.00020 0.00008 0.00027 -3.03819 D100 0.12071 -0.00000 0.00063 -0.00037 0.00026 0.12096 D101 0.66836 0.00000 0.00209 -0.00091 0.00118 0.66953 D102 2.97124 -0.00001 0.00167 -0.00074 0.00093 2.97216 D103 -2.48945 0.00001 0.00169 -0.00050 0.00119 -2.48826 D104 -0.18657 -0.00001 0.00127 -0.00033 0.00095 -0.18563 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.027501 0.001800 NO RMS Displacement 0.006635 0.001200 NO Predicted change in Energy=-7.681709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.383960 -6.823715 1.925066 2 6 0 6.846541 -7.011286 3.356260 3 8 0 5.435634 -7.804499 1.647050 4 7 0 6.046644 -3.239553 1.035934 5 6 0 3.982732 -4.035876 1.969924 6 6 0 4.512153 -5.247914 2.101257 7 7 0 5.799629 -5.491563 1.706692 8 6 0 6.615465 -4.471151 1.210624 9 1 0 7.221487 -6.883953 1.251759 10 1 0 7.293255 -7.991863 3.469420 11 1 0 7.581541 -6.256501 3.606542 12 1 0 6.009497 -6.934978 4.042270 13 1 0 5.291725 -7.851224 0.710645 14 6 0 4.826603 -3.022744 1.387905 15 8 0 7.765140 -4.705322 0.953114 16 7 0 4.281328 -1.808460 1.211281 17 8 0 2.702778 -3.768143 2.374000 18 1 0 4.833635 -1.095920 0.789501 19 6 0 2.935505 -1.558443 1.507891 20 6 0 2.166232 -2.551353 2.080642 21 6 0 0.835553 -2.332116 2.387759 22 6 0 2.366830 -0.317847 1.230596 23 6 0 0.284149 -1.097827 2.110109 24 6 0 1.035460 -0.083289 1.530605 25 8 0 3.219814 0.570017 0.668632 26 1 0 0.578466 0.863001 1.313569 27 6 0 2.843557 1.916211 0.477408 28 6 0 2.129461 2.097914 -0.859917 29 1 0 3.771266 2.474508 0.480267 30 1 0 2.233224 2.266178 1.296094 31 7 0 1.735200 3.467446 -1.111507 32 1 0 1.246867 1.478983 -0.902953 33 1 0 2.790370 1.785979 -1.659934 34 1 0 2.470365 4.104644 -1.326283 35 1 0 3.961938 -6.075577 2.499723 36 1 0 0.264862 -3.124266 2.833772 37 1 0 -0.749099 -0.914468 2.340978 38 6 0 0.660027 4.020660 -0.460134 39 7 0 -0.050524 3.337412 0.331504 40 7 0 0.497118 5.363166 -0.769127 41 1 0 -0.849925 3.847039 0.655860 42 1 0 0.681201 5.599553 -1.721228 43 1 0 -0.353663 5.766138 -0.441572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515744 0.000000 3 O 1.392319 2.353985 0.000000 4 N 3.708174 4.499968 4.646022 0.000000 5 C 3.679668 4.356190 4.051875 2.401292 0.000000 6 C 2.453131 3.183376 2.755947 2.742826 1.329125 7 N 1.470972 2.475208 2.342162 2.362727 2.342954 8 C 2.469531 3.333082 3.562819 1.367811 2.774398 9 H 1.076300 2.141430 2.047664 3.835165 4.372281 10 H 2.139256 1.083462 2.609003 5.482731 5.371953 11 H 2.140863 1.082851 3.292541 4.250401 4.534437 12 H 2.152941 1.084931 2.611985 4.763989 4.099656 13 H 1.929656 3.181545 0.948550 4.684360 4.225651 14 C 4.142618 4.884980 4.827344 1.288173 1.441284 15 O 2.709232 3.454910 3.938660 2.260214 3.973497 16 N 5.484828 6.184711 6.121666 2.279280 2.371937 17 O 4.805119 5.352904 4.928400 3.640229 1.368664 18 H 6.041577 6.755117 6.789906 2.475335 3.280363 19 C 6.307850 6.960328 6.729281 3.567641 2.729072 20 C 6.005540 6.589651 6.202623 4.077086 2.348561 21 C 7.153556 7.678841 7.187236 5.459518 3.603070 22 C 7.677626 8.329969 8.101910 4.702690 4.120859 23 C 8.368257 8.921148 8.469455 6.240769 4.725601 24 C 8.613675 9.224902 8.887754 5.942951 4.949986 25 O 8.139885 8.823415 8.717779 4.758015 4.846613 26 H 9.652113 10.269652 9.941270 6.841710 6.001569 27 C 9.540255 10.198621 10.128135 6.095377 6.241206 28 C 10.269000 11.090740 10.736546 6.886736 7.004712 29 H 9.765785 10.378292 10.478047 6.175484 6.681983 30 H 10.012511 10.564011 10.573416 6.702457 6.575007 31 N 11.693577 12.485615 12.180295 8.257354 8.417034 32 H 10.164754 11.026419 10.499110 7.004408 6.793530 33 H 9.994646 10.909014 10.483836 6.567115 6.963590 34 H 12.054731 12.831252 12.627795 8.503357 8.911807 35 H 2.599256 3.151213 2.426521 3.812048 2.107487 36 H 7.207984 7.661620 7.074586 6.055949 3.924261 37 H 9.272147 9.792637 9.284664 7.300088 5.680765 38 C 12.492120 13.211422 12.925983 9.163218 9.047283 39 N 12.132210 12.798992 12.488826 8.996008 8.562532 40 N 13.799770 14.507276 14.269346 10.395300 10.392011 41 H 12.953956 13.580537 13.275882 9.895803 9.339256 42 H 14.147597 14.927343 14.615695 10.701389 10.833568 43 H 14.474148 15.150216 14.901023 11.146723 10.986315 6 7 8 9 10 6 C 0.000000 7 N 1.368445 0.000000 8 C 2.412574 1.397467 0.000000 9 H 3.277005 2.041420 2.488085 0.000000 10 H 4.139523 3.404354 4.237567 2.480048 0.000000 11 H 3.564305 2.714731 3.140255 2.463400 1.764480 12 H 2.975861 2.753618 3.802086 3.042774 1.758749 13 H 3.052664 2.611145 3.664309 2.225398 3.411267 14 C 2.357781 2.672727 2.308536 4.545651 5.925303 15 O 3.492072 2.247062 1.201208 2.265211 4.166032 16 N 3.560223 4.014464 3.540921 5.865732 7.239155 17 O 2.353285 3.606378 4.142075 5.602359 6.333422 18 H 4.366133 4.593045 3.839850 6.278284 7.796520 19 C 4.055872 4.869513 4.702589 6.840782 8.014142 20 C 3.574243 4.688950 4.923234 6.709253 7.603566 21 C 4.701207 5.923513 6.274432 7.924005 8.654746 22 C 5.446653 6.227207 5.941484 8.165898 9.390022 23 C 5.924468 7.063157 7.230073 9.074287 9.924869 24 C 6.251911 7.209559 7.105785 9.197484 10.269593 25 O 6.129509 6.669016 6.102260 8.480277 9.886512 26 H 7.310105 8.233807 8.056621 10.205334 11.320101 27 C 7.532980 8.069982 7.454078 9.859451 11.265960 28 C 8.270850 8.812365 8.219731 10.538588 12.133075 29 H 7.925423 8.311237 7.540893 10.004000 11.440470 30 H 7.893250 8.548122 8.037596 10.421595 11.642795 31 N 9.694887 10.233556 9.603677 11.951395 13.534867 32 H 8.058444 8.725045 8.288133 10.501313 12.057088 33 H 8.160070 8.564603 7.875477 10.162700 11.924447 34 H 10.167954 10.600478 9.857079 12.246172 13.877482 35 H 1.070765 2.084966 3.358150 3.582673 3.963601 36 H 4.804783 6.124382 6.691702 8.064282 8.572972 37 H 6.820337 8.014859 8.256180 10.017554 10.772296 38 C 10.358865 11.026923 10.505691 12.841103 14.273816 39 N 9.882200 10.680180 10.304461 12.577970 13.861099 40 N 11.702762 12.331725 11.750207 14.117119 15.572718 41 H 10.656418 11.512181 11.190715 13.440870 14.641964 42 H 12.122505 12.687072 12.051154 14.403191 15.980884 43 H 12.306563 13.008224 12.494022 14.841667 16.218933 11 12 13 14 15 11 H 0.000000 12 H 1.766781 0.000000 13 H 4.021519 3.529083 0.000000 14 C 4.792621 4.873444 4.897881 0.000000 15 O 3.079049 4.194822 4.009148 3.413959 0.000000 16 N 6.034381 6.105920 6.147076 1.342761 4.538217 17 O 5.613681 4.873023 5.112822 2.457363 5.340855 18 H 6.489862 6.786586 6.771278 2.017620 4.652771 19 C 6.932657 6.691758 6.766570 2.394750 5.791028 20 C 6.736621 6.151002 6.303510 2.789205 6.103989 21 C 7.899024 7.119932 7.289083 4.171948 7.463879 22 C 8.252632 8.059835 8.097971 3.659467 6.961946 23 C 9.061080 8.401499 8.523068 4.986058 8.385577 24 C 9.234134 8.831486 8.895445 4.799325 8.184454 25 O 8.617269 8.688424 8.672479 4.000883 6.969227 26 H 10.246370 9.886879 9.925525 5.757709 9.098595 27 C 9.951542 10.053604 10.072274 5.399514 8.263956 28 C 10.930264 10.985410 10.557079 6.208737 9.018425 29 H 10.026081 10.307083 10.439617 5.670743 8.229495 30 H 10.323698 10.318091 10.585793 5.891243 8.906265 31 N 12.287996 12.370992 12.003391 7.610940 10.364217 32 H 10.968198 10.859678 10.296472 6.190969 9.174885 33 H 10.741162 10.905640 10.234847 6.046436 8.585648 34 H 12.562253 12.775761 12.451985 7.982377 10.528334 35 H 3.789368 2.703797 2.849923 3.362078 4.328273 36 H 7.996366 6.998773 7.219499 4.786472 7.892451 37 H 9.976900 9.209753 9.341741 6.036690 9.422793 38 C 13.040907 12.996710 12.797070 8.389586 11.341194 39 N 12.689265 12.490622 12.404392 8.084178 11.231945 40 N 14.295180 14.310143 14.134995 9.680946 12.536535 41 H 13.486203 13.220111 13.212579 8.941632 12.142924 42 H 14.716176 14.789290 14.425475 10.059576 12.787680 43 H 14.963240 14.896744 14.786161 10.364680 13.323348 16 17 18 19 20 16 N 0.000000 17 O 2.772020 0.000000 18 H 0.995316 3.767223 0.000000 19 C 1.400616 2.384760 2.081564 0.000000 20 C 2.404436 1.361807 3.301571 1.380469 0.000000 21 C 3.678544 2.355608 4.479651 2.404690 1.383146 22 C 2.426438 3.650311 2.623946 1.392610 2.398201 23 C 4.158165 3.612477 4.737282 2.757630 2.378202 24 C 3.689694 4.131514 4.000099 2.405570 2.769933 25 O 2.660532 4.689908 2.322579 2.305544 3.584238 26 H 4.567094 5.204297 4.713648 3.384787 3.842814 27 C 4.059424 5.994060 3.623636 3.625406 4.794607 28 C 4.917331 6.722911 4.498190 4.430030 5.501266 29 H 4.374741 6.610490 3.737942 4.244903 5.513312 30 H 4.561206 6.147796 4.280476 3.894327 4.881456 31 N 6.301848 8.089420 5.834247 5.793232 6.826533 32 H 4.948254 6.355347 4.728576 4.229613 5.098106 33 H 4.835992 6.865025 4.298838 4.608833 5.761415 34 H 6.684580 8.702120 6.091589 6.349760 7.483444 35 H 4.468824 2.631642 5.336825 4.737277 3.977479 36 H 4.527231 2.563084 5.400641 3.367803 2.123827 37 H 5.232651 4.478840 5.797149 3.832107 3.353554 38 C 7.063009 8.536428 6.720118 6.338558 7.205245 39 N 6.783727 7.889320 6.612050 5.854029 6.530777 40 N 8.347123 9.905805 7.934386 7.683698 8.575939 41 H 7.656561 8.576987 7.533496 6.653922 7.215721 42 H 8.742950 10.421679 8.268967 8.169823 9.115745 43 H 9.032696 10.400567 8.689732 8.262477 9.049425 21 22 23 24 25 21 C 0.000000 22 C 2.782286 0.000000 23 C 1.380075 2.391542 0.000000 24 C 2.414933 1.384763 1.389093 0.000000 25 O 4.130676 1.353400 3.671198 2.437460 0.000000 26 H 3.380644 2.144652 2.136808 1.073039 2.734685 27 C 5.072455 2.405322 4.277933 2.894208 1.410805 28 C 5.643294 3.203512 4.736981 3.416004 2.420702 29 H 5.946476 3.214449 5.251471 3.889752 1.991649 30 H 4.928441 2.588306 3.972159 2.647571 2.060105 31 N 6.832946 4.495870 5.772875 4.480861 3.710535 32 H 5.051974 3.005820 4.079868 2.899585 2.681160 33 H 6.096215 3.600088 5.367561 4.093093 2.661805 34 H 7.609113 5.109480 6.607121 5.268733 4.127341 35 H 4.878556 6.107905 6.201284 6.738767 6.933078 36 H 1.073367 3.855441 2.151863 3.396999 5.202625 37 H 2.126744 3.361238 1.074487 2.128900 4.555515 38 C 6.964128 4.959274 5.739891 4.576723 4.442247 39 N 6.095643 4.473577 4.790281 3.783966 4.297353 40 N 8.324532 6.306237 7.076707 5.936535 5.696885 41 H 6.634929 5.293781 5.277563 4.446048 5.225114 42 H 8.934147 6.824239 7.726040 6.557028 6.119821 43 H 8.660316 6.871107 7.350640 6.327318 6.403278 26 27 28 29 30 26 H 0.000000 27 C 2.634208 0.000000 28 C 2.941876 1.526888 0.000000 29 H 3.672236 1.082750 2.152542 0.000000 30 H 2.169662 1.079458 2.165055 1.753439 0.000000 31 N 3.741946 2.481822 1.447190 2.768616 2.736351 32 H 2.395655 2.155455 1.078842 3.045810 2.535426 33 H 3.819178 2.141967 1.083574 2.452895 3.046162 34 H 4.588720 2.860388 2.088224 2.759223 3.211394 35 H 7.810167 8.319207 9.025026 8.787406 8.603607 36 H 4.278746 6.132579 6.662674 7.012854 5.941026 37 H 2.444872 4.938909 5.254168 5.948202 4.483586 38 C 3.622635 3.174193 2.452757 3.599271 2.938961 39 N 2.735469 3.227508 2.776360 3.920818 2.700644 40 N 4.959407 4.352140 3.651665 4.541516 4.107375 41 H 3.373035 4.171541 3.772766 4.823907 3.523468 42 H 5.626319 4.803831 3.885974 4.915383 4.756510 43 H 5.290571 5.088092 4.449358 5.357206 4.686276 31 32 33 34 35 31 N 0.000000 32 H 2.058142 0.000000 33 H 2.059487 1.746330 0.000000 34 H 0.996302 2.927499 2.364304 0.000000 35 H 10.443593 8.719013 8.971030 10.977250 0.000000 36 H 7.821623 6.009771 7.119135 8.627134 4.742383 37 H 6.106764 4.498398 5.985612 7.000375 6.989715 38 C 1.373437 2.645863 3.312353 2.008630 11.027120 39 N 2.299566 2.580866 3.800454 3.113164 10.459703 40 N 2.289940 3.958145 4.341521 2.405827 12.390932 41 H 3.154449 3.526205 4.781487 3.875510 11.180884 42 H 2.455311 4.238944 4.358406 2.364707 12.840885 43 H 3.177443 4.599377 5.216418 3.393878 12.942250 36 37 38 39 40 36 H 0.000000 37 H 2.480760 0.000000 38 C 7.877559 5.846996 0.000000 39 N 6.936432 4.754417 1.264279 0.000000 40 N 9.223412 7.115792 1.387205 2.369595 0.000000 41 H 7.388176 5.051905 1.885614 1.001982 2.478660 42 H 9.850197 7.808953 2.020819 3.141085 0.998129 43 H 9.494722 7.247721 2.018565 2.566759 0.996749 41 42 43 41 H 0.000000 42 H 3.326590 0.000000 43 H 2.265739 1.654150 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.906798 -0.343964 -0.309910 2 6 0 -6.570353 -0.015354 1.012660 3 8 0 -6.252808 0.648142 -1.223449 4 7 0 -2.484755 -1.694818 0.154171 5 6 0 -2.392653 0.700193 0.007072 6 6 0 -3.710142 0.738317 -0.164223 7 7 0 -4.442818 -0.417243 -0.186813 8 6 0 -3.846161 -1.662908 0.025859 9 1 0 -6.215579 -1.317271 -0.650130 10 1 0 -7.646219 0.003445 0.885975 11 1 0 -6.313756 -0.766746 1.748958 12 1 0 -6.250495 0.957781 1.370116 13 1 0 -6.038777 0.360354 -2.101581 14 6 0 -1.798200 -0.604853 0.151220 15 8 0 -4.533654 -2.646325 0.081937 16 7 0 -0.462322 -0.651110 0.278886 17 8 0 -1.644649 1.845593 0.049385 18 1 0 -0.022507 -1.540622 0.356260 19 6 0 0.322668 0.506167 0.199988 20 6 0 -0.287378 1.738628 0.079245 21 6 0 0.461928 2.898708 0.002777 22 6 0 1.712248 0.424771 0.242473 23 6 0 1.838076 2.805079 0.048114 24 6 0 2.476492 1.576966 0.165353 25 8 0 2.190551 -0.835829 0.359959 26 1 0 3.548379 1.531528 0.185520 27 6 0 3.563968 -1.073149 0.578541 28 6 0 4.321255 -1.150127 -0.745082 29 1 0 3.610706 -2.027656 1.087539 30 1 0 3.987073 -0.320749 1.226697 31 7 0 5.735243 -1.407835 -0.576012 32 1 0 4.209240 -0.230153 -1.297351 33 1 0 3.903544 -1.948815 -1.346536 34 1 0 5.983376 -2.328860 -0.288332 35 1 0 -4.245427 1.655024 -0.304420 36 1 0 -0.042700 3.841571 -0.089285 37 1 0 2.432722 3.697935 -0.012947 38 6 0 6.584029 -0.417443 -0.145877 39 7 0 6.169518 0.759282 0.058818 40 7 0 7.878093 -0.882450 0.037166 41 1 0 6.917211 1.389823 0.276402 42 1 0 8.185816 -1.544606 -0.643361 43 1 0 8.557301 -0.171587 0.201050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6614025 0.0795114 0.0725504 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.3243658696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000023 -0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64803157 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0014 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 -0.000066013 0.000021584 -0.000051004 2 6 -0.000033743 -0.000001541 -0.000015480 3 8 0.000007493 -0.000004212 -0.000023556 4 7 -0.000096058 0.000005874 0.000016597 5 6 -0.000009552 -0.000083595 0.000121146 6 6 -0.000117468 0.000079508 0.000050096 7 7 0.000181963 -0.000026336 -0.000041609 8 6 -0.000007047 -0.000085995 0.000034553 9 1 0.000007930 -0.000017062 0.000003836 10 1 -0.000004253 0.000004418 0.000002115 11 1 -0.000008869 0.000005501 -0.000007441 12 1 -0.000001988 0.000030745 0.000025700 13 1 0.000018655 0.000017414 0.000042348 14 6 0.000117409 0.000068010 -0.000124700 15 8 -0.000014858 0.000044674 -0.000017917 16 7 0.000065982 -0.000034434 0.000112023 17 8 -0.000049746 0.000006238 -0.000130705 18 1 -0.000018984 0.000060867 -0.000048645 19 6 -0.000044614 0.000012357 -0.000040450 20 6 0.000027779 -0.000047932 0.000058320 21 6 0.000013612 -0.000002424 0.000010382 22 6 0.000066893 0.000066920 0.000045729 23 6 0.000057213 0.000069643 -0.000063155 24 6 -0.000081430 -0.000062180 0.000023424 25 8 0.000045447 -0.000272642 0.000027396 26 1 0.000023770 0.000025065 -0.000013824 27 6 -0.000081355 0.000308286 -0.000082840 28 6 0.000064363 -0.000069565 0.000062494 29 1 -0.000002134 -0.000070609 0.000008168 30 1 -0.000017403 -0.000030929 0.000011738 31 7 -0.000077243 0.000031214 -0.000011325 32 1 -0.000002201 0.000008612 -0.000004690 33 1 -0.000022693 0.000005385 -0.000011269 34 1 0.000022256 -0.000012561 0.000013899 35 1 0.000018417 -0.000030701 0.000003349 36 1 -0.000005765 0.000001644 0.000009693 37 1 -0.000011878 -0.000017901 0.000013261 38 6 -0.000004888 0.000128978 -0.000014180 39 7 0.000018192 -0.000021388 -0.000011746 40 7 0.000032268 -0.000130963 0.000029652 41 1 0.000001682 0.000005207 0.000005490 42 1 -0.000017670 0.000021789 0.000019311 43 1 0.000006532 -0.000006963 -0.000036183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308286 RMS 0.000061892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183191 RMS 0.000031670 Search for a local minimum. Step number 47 out of a maximum of 233 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 36 37 38 39 40 41 42 43 44 45 46 47 DE= -1.09D-06 DEPred=-7.68D-07 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 2.5227D+00 8.7661D-02 Trust test= 1.42D+00 RLast= 2.92D-02 DXMaxT set to 1.50D+00 ITU= 1 1 0 0 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 0 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 -1 0 0 1 0 Eigenvalues --- 0.00069 0.00235 0.00272 0.00309 0.00441 Eigenvalues --- 0.00555 0.00768 0.00799 0.01021 0.01090 Eigenvalues --- 0.01294 0.01437 0.01457 0.01596 0.01643 Eigenvalues --- 0.01846 0.01881 0.01954 0.02101 0.02139 Eigenvalues --- 0.02278 0.02329 0.02372 0.02550 0.02619 Eigenvalues --- 0.02708 0.02951 0.03167 0.03271 0.04212 Eigenvalues --- 0.04644 0.04955 0.05380 0.05498 0.05565 Eigenvalues --- 0.05693 0.05883 0.06153 0.06600 0.08352 Eigenvalues --- 0.08656 0.09749 0.12096 0.13570 0.14266 Eigenvalues --- 0.14493 0.15276 0.15365 0.15837 0.15923 Eigenvalues --- 0.15990 0.16030 0.16038 0.16093 0.16168 Eigenvalues --- 0.16210 0.16476 0.17192 0.19432 0.20799 Eigenvalues --- 0.22115 0.22462 0.22755 0.23037 0.23626 Eigenvalues --- 0.23833 0.23940 0.24714 0.24933 0.25011 Eigenvalues --- 0.25295 0.25461 0.25591 0.26136 0.26713 Eigenvalues --- 0.28118 0.29029 0.30177 0.31722 0.33201 Eigenvalues --- 0.33534 0.33592 0.33617 0.33788 0.33923 Eigenvalues --- 0.33958 0.34616 0.34964 0.35283 0.35505 Eigenvalues --- 0.37189 0.37394 0.38365 0.38791 0.38878 Eigenvalues --- 0.38942 0.38954 0.39587 0.40928 0.41416 Eigenvalues --- 0.42048 0.42670 0.42857 0.43821 0.44014 Eigenvalues --- 0.45197 0.46942 0.47116 0.48159 0.48789 Eigenvalues --- 0.49229 0.50034 0.52124 0.52811 0.56468 Eigenvalues --- 0.56679 0.57216 0.57696 0.58545 0.65587 Eigenvalues --- 0.73225 0.76945 0.87682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.73504666D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.88837 -2.00000 -1.01588 0.55203 0.84668 RFO-DIIS coefs: -0.21049 -0.06071 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01212039 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00007522 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86434 -0.00002 0.00008 -0.00010 -0.00002 2.86432 R2 2.63110 -0.00003 0.00008 -0.00005 0.00003 2.63114 R3 2.77973 -0.00009 -0.00031 0.00008 -0.00023 2.77950 R4 2.03391 0.00000 -0.00004 0.00001 -0.00003 2.03388 R5 2.04745 -0.00001 -0.00002 0.00002 -0.00000 2.04744 R6 2.04629 -0.00000 0.00005 -0.00000 0.00005 2.04634 R7 2.05022 0.00002 0.00002 -0.00000 0.00002 2.05025 R8 1.79250 -0.00005 -0.00001 0.00000 -0.00001 1.79249 R9 2.58479 0.00002 -0.00015 0.00010 -0.00004 2.58474 R10 2.43429 -0.00008 0.00015 -0.00009 0.00006 2.43435 R11 2.51168 -0.00007 0.00001 -0.00003 -0.00002 2.51166 R12 2.72363 0.00010 -0.00004 0.00012 0.00007 2.72371 R13 2.58640 -0.00001 0.00002 0.00001 0.00002 2.58642 R14 2.58599 0.00008 0.00001 0.00007 0.00007 2.58606 R15 2.02345 0.00002 0.00005 -0.00002 0.00003 2.02348 R16 2.64083 -0.00004 0.00017 -0.00013 0.00004 2.64087 R17 2.26995 -0.00002 -0.00003 0.00001 -0.00002 2.26993 R18 2.53745 -0.00002 -0.00027 0.00002 -0.00024 2.53722 R19 1.88088 0.00005 -0.00004 0.00004 -0.00000 1.88087 R20 2.64678 0.00001 -0.00012 0.00002 -0.00009 2.64669 R21 2.57344 -0.00005 -0.00012 -0.00003 -0.00016 2.57328 R22 2.60871 -0.00001 -0.00001 0.00003 0.00002 2.60873 R23 2.63165 -0.00006 0.00003 -0.00007 -0.00004 2.63161 R24 2.61377 -0.00000 0.00004 0.00000 0.00003 2.61380 R25 2.60796 0.00002 -0.00005 0.00004 -0.00000 2.60796 R26 2.02837 0.00001 0.00000 0.00001 0.00001 2.02838 R27 2.61682 0.00000 0.00001 -0.00003 -0.00002 2.61681 R28 2.55755 -0.00009 -0.00001 -0.00000 -0.00002 2.55754 R29 2.62501 -0.00006 0.00002 -0.00005 -0.00003 2.62498 R30 2.03049 0.00001 -0.00000 0.00001 0.00001 2.03049 R31 2.02775 0.00001 0.00000 0.00001 0.00001 2.02776 R32 2.66604 0.00018 -0.00000 0.00018 0.00018 2.66621 R33 2.88540 -0.00005 0.00004 -0.00010 -0.00007 2.88533 R34 2.04610 -0.00004 0.00002 -0.00004 -0.00002 2.04608 R35 2.03988 0.00001 -0.00009 0.00005 -0.00005 2.03983 R36 2.73479 0.00002 0.00007 -0.00003 0.00004 2.73483 R37 2.03872 -0.00000 -0.00001 0.00001 0.00000 2.03872 R38 2.04766 -0.00001 0.00001 -0.00002 -0.00001 2.04764 R39 1.88274 0.00001 0.00003 0.00001 0.00003 1.88277 R40 2.59542 -0.00003 0.00015 -0.00006 0.00008 2.59550 R41 2.38914 -0.00001 -0.00003 -0.00002 -0.00006 2.38909 R42 2.62144 -0.00012 0.00002 0.00003 0.00005 2.62148 R43 1.89347 0.00000 0.00000 0.00001 0.00001 1.89348 R44 1.88619 -0.00002 -0.00000 0.00003 0.00003 1.88622 R45 1.88358 -0.00002 -0.00001 0.00004 0.00002 1.88361 A1 1.88518 0.00003 -0.00009 -0.00008 -0.00017 1.88501 A2 1.95355 -0.00011 -0.00017 -0.00000 -0.00017 1.95337 A3 1.92439 0.00002 0.00008 -0.00010 -0.00001 1.92438 A4 1.91531 0.00003 0.00018 0.00007 0.00025 1.91556 A5 1.94515 -0.00002 0.00005 -0.00000 0.00004 1.94519 A6 1.84100 0.00005 -0.00004 0.00011 0.00008 1.84108 A7 1.91393 0.00001 0.00009 0.00004 0.00013 1.91406 A8 1.91679 -0.00002 0.00002 -0.00010 -0.00008 1.91671 A9 1.93144 0.00002 0.00018 -0.00006 0.00012 1.93156 A10 1.90376 0.00001 -0.00003 0.00002 -0.00000 1.90376 A11 1.89201 -0.00000 -0.00002 0.00005 0.00003 1.89203 A12 1.90552 -0.00001 -0.00024 0.00005 -0.00019 1.90532 A13 1.91257 -0.00003 -0.00008 -0.00007 -0.00015 1.91241 A14 2.10658 0.00003 0.00021 0.00003 0.00024 2.10682 A15 2.03499 -0.00001 -0.00013 0.00004 -0.00008 2.03490 A16 2.11966 0.00000 -0.00033 -0.00009 -0.00040 2.11926 A17 2.12853 0.00001 0.00047 0.00006 0.00049 2.12902 A18 2.10439 0.00000 0.00019 0.00001 0.00019 2.10458 A19 2.13763 0.00003 -0.00018 0.00006 -0.00011 2.13752 A20 2.04106 -0.00003 -0.00002 -0.00007 -0.00009 2.04097 A21 2.08539 -0.00011 -0.00052 0.00011 -0.00041 2.08497 A22 2.07381 0.00011 0.00065 -0.00012 0.00053 2.07434 A23 2.11952 0.00000 -0.00000 -0.00002 -0.00002 2.11950 A24 2.04882 -0.00002 -0.00011 0.00005 -0.00006 2.04876 A25 2.14859 -0.00004 -0.00001 -0.00000 -0.00001 2.14858 A26 2.08576 0.00006 0.00012 -0.00005 0.00007 2.08583 A27 2.14905 -0.00001 -0.00002 -0.00007 -0.00009 2.14896 A28 2.09540 0.00003 -0.00022 0.00007 -0.00013 2.09527 A29 2.03872 -0.00003 0.00024 -0.00001 0.00022 2.03894 A30 2.06894 0.00006 0.00035 0.00012 0.00044 2.06938 A31 2.12206 -0.00002 0.00049 0.00001 0.00045 2.12251 A32 2.08880 -0.00004 0.00044 -0.00014 0.00026 2.08906 A33 2.07105 0.00000 0.00063 0.00012 0.00067 2.07171 A34 2.08855 0.00004 0.00014 0.00006 0.00019 2.08874 A35 2.10509 -0.00005 -0.00010 -0.00011 -0.00019 2.10489 A36 2.08955 0.00001 -0.00004 0.00005 0.00000 2.08956 A37 2.10887 -0.00000 0.00049 0.00002 0.00048 2.10935 A38 2.06331 0.00003 -0.00042 0.00007 -0.00033 2.06299 A39 2.11091 -0.00003 -0.00005 -0.00008 -0.00013 2.11078 A40 2.07314 0.00000 0.00009 0.00002 0.00010 2.07324 A41 2.07922 0.00000 -0.00011 0.00004 -0.00006 2.07916 A42 2.13082 -0.00001 0.00002 -0.00006 -0.00004 2.13078 A43 2.09481 0.00003 0.00008 0.00004 0.00012 2.09494 A44 1.99295 -0.00005 0.00006 -0.00021 -0.00015 1.99280 A45 2.19542 0.00002 -0.00014 0.00017 0.00003 2.19545 A46 2.11886 0.00001 -0.00003 0.00003 0.00001 2.11887 A47 2.08703 -0.00003 0.00000 -0.00009 -0.00009 2.08694 A48 2.07728 0.00002 0.00002 0.00006 0.00008 2.07736 A49 2.07908 -0.00002 -0.00005 -0.00006 -0.00011 2.07898 A50 2.11183 -0.00002 -0.00008 0.00004 -0.00005 2.11178 A51 2.09223 0.00004 0.00014 0.00002 0.00015 2.09238 A52 2.11084 -0.00005 0.00077 -0.00081 -0.00004 2.11080 A53 1.93585 0.00001 -0.00001 0.00001 0.00000 1.93585 A54 1.83708 -0.00004 0.00003 -0.00012 -0.00009 1.83699 A55 1.93623 -0.00002 0.00029 -0.00032 -0.00003 1.93619 A56 1.91948 0.00004 0.00005 0.00008 0.00013 1.91961 A57 1.94041 -0.00000 -0.00026 0.00020 -0.00006 1.94035 A58 1.89154 0.00001 -0.00008 0.00014 0.00006 1.89160 A59 1.97392 -0.00003 0.00008 -0.00006 0.00002 1.97394 A60 1.92759 0.00001 -0.00019 0.00018 -0.00001 1.92758 A61 1.90407 0.00003 0.00019 -0.00014 0.00005 1.90412 A62 1.88926 0.00000 0.00008 -0.00008 0.00000 1.88926 A63 1.88624 -0.00000 -0.00014 0.00010 -0.00004 1.88621 A64 1.88008 -0.00001 -0.00002 0.00000 -0.00002 1.88006 A65 2.02828 -0.00002 -0.00001 -0.00013 -0.00014 2.02814 A66 2.10831 -0.00001 -0.00004 -0.00006 -0.00010 2.10821 A67 2.00675 0.00002 -0.00025 -0.00002 -0.00027 2.00648 A68 2.11677 -0.00003 0.00011 -0.00002 0.00010 2.11687 A69 1.95639 0.00001 -0.00020 0.00005 -0.00014 1.95625 A70 2.20991 0.00002 0.00009 -0.00004 0.00004 2.20995 A71 1.95651 -0.00000 -0.00004 0.00010 0.00006 1.95656 A72 2.00426 0.00003 -0.00012 -0.00014 -0.00026 2.00400 A73 2.00237 -0.00000 -0.00004 -0.00010 -0.00014 2.00223 A74 1.95535 -0.00003 0.00003 -0.00019 -0.00016 1.95519 D1 1.05733 0.00000 -0.00070 -0.00026 -0.00096 1.05637 D2 -3.13407 0.00000 -0.00067 -0.00027 -0.00093 -3.13500 D3 -1.02906 -0.00001 -0.00084 -0.00031 -0.00115 -1.03021 D4 -3.11549 -0.00000 -0.00065 -0.00022 -0.00087 -3.11636 D5 -1.02371 -0.00000 -0.00062 -0.00023 -0.00084 -1.02455 D6 1.08130 -0.00002 -0.00079 -0.00027 -0.00106 1.08024 D7 -1.07195 -0.00000 -0.00075 -0.00014 -0.00089 -1.07284 D8 1.01984 -0.00000 -0.00072 -0.00015 -0.00087 1.01897 D9 3.12485 -0.00002 -0.00089 -0.00019 -0.00108 3.12376 D10 -2.89414 -0.00004 -0.00132 -0.00005 -0.00137 -2.89551 D11 1.25501 0.00005 -0.00115 -0.00004 -0.00120 1.25382 D12 -0.77770 -0.00001 -0.00125 -0.00022 -0.00147 -0.77918 D13 -1.38786 0.00001 0.00235 0.00016 0.00252 -1.38534 D14 1.65373 0.00000 0.00378 -0.00012 0.00366 1.65739 D15 0.70496 0.00000 0.00224 0.00012 0.00236 0.70732 D16 -2.53664 -0.00001 0.00367 -0.00017 0.00350 -2.53314 D17 2.80226 0.00002 0.00237 0.00021 0.00258 2.80484 D18 -0.43934 0.00001 0.00379 -0.00007 0.00372 -0.43561 D19 0.06500 0.00000 -0.00148 -0.00025 -0.00173 0.06327 D20 -3.08256 0.00001 -0.00124 0.00000 -0.00124 -3.08380 D21 -0.00753 -0.00001 0.00003 -0.00046 -0.00042 -0.00795 D22 3.14087 -0.00002 -0.00038 -0.00022 -0.00059 3.14027 D23 0.00973 -0.00000 -0.00079 -0.00049 -0.00127 0.00846 D24 -3.11548 -0.00000 0.00014 -0.00023 -0.00009 -3.11557 D25 -3.12707 -0.00001 -0.00308 -0.00092 -0.00399 -3.13106 D26 0.03091 -0.00001 -0.00215 -0.00066 -0.00281 0.02810 D27 -0.03177 0.00001 0.00114 0.00084 0.00198 -0.02979 D28 3.10322 0.00002 0.00154 0.00061 0.00215 3.10537 D29 3.10500 0.00002 0.00344 0.00127 0.00472 3.10972 D30 -0.04319 0.00003 0.00384 0.00104 0.00488 -0.03831 D31 -3.01707 -0.00003 -0.01465 -0.00182 -0.01647 -3.03354 D32 0.12957 -0.00004 -0.01706 -0.00227 -0.01933 0.11024 D33 3.08810 -0.00001 0.00085 -0.00049 0.00036 3.08846 D34 0.04921 -0.00001 -0.00066 -0.00019 -0.00084 0.04836 D35 -0.06900 -0.00001 -0.00003 -0.00073 -0.00076 -0.06976 D36 -3.10789 -0.00000 -0.00153 -0.00043 -0.00196 -3.10985 D37 -3.12639 0.00003 0.00040 0.00087 0.00127 -3.12512 D38 0.02095 0.00002 0.00017 0.00063 0.00080 0.02174 D39 -0.08683 0.00001 0.00183 0.00059 0.00241 -0.08442 D40 3.06050 0.00000 0.00159 0.00034 0.00194 3.06244 D41 0.02101 0.00002 -0.00537 0.00030 -0.00507 0.01594 D42 3.07407 -0.00000 0.01132 0.00022 0.01154 3.08562 D43 -3.11420 0.00001 -0.00576 0.00053 -0.00523 -3.11943 D44 -0.06113 -0.00001 0.01093 0.00045 0.01138 -0.04975 D45 0.07827 0.00000 -0.01249 -0.00067 -0.01316 0.06511 D46 -3.06353 0.00000 -0.01241 -0.00097 -0.01338 -3.07690 D47 3.13035 -0.00001 0.00438 -0.00074 0.00364 3.13400 D48 -0.01145 -0.00001 0.00447 -0.00104 0.00343 -0.00802 D49 -0.11217 0.00003 0.01557 0.00203 0.01760 -0.09456 D50 3.04374 0.00002 0.01407 0.00170 0.01577 3.05951 D51 0.01170 -0.00001 -0.00132 -0.00061 -0.00193 0.00977 D52 3.13859 -0.00000 0.00022 -0.00027 -0.00005 3.13854 D53 -3.12968 -0.00001 -0.00140 -0.00031 -0.00171 -3.13140 D54 -0.00280 -0.00000 0.00013 0.00003 0.00017 -0.00263 D55 -3.14004 -0.00000 -0.00056 0.00031 -0.00025 -3.14028 D56 0.00205 0.00002 -0.00040 0.00040 0.00001 0.00206 D57 0.00135 -0.00000 -0.00047 0.00001 -0.00046 0.00089 D58 -3.13975 0.00002 -0.00031 0.00010 -0.00021 -3.13996 D59 3.12825 0.00001 0.00179 0.00029 0.00209 3.13033 D60 -0.01287 0.00001 0.00142 0.00032 0.00173 -0.01114 D61 0.00098 0.00001 0.00029 -0.00004 0.00025 0.00123 D62 -3.14013 0.00000 -0.00008 -0.00002 -0.00010 -3.14024 D63 0.00231 -0.00000 -0.00038 0.00001 -0.00037 0.00193 D64 3.13872 -0.00000 -0.00026 0.00002 -0.00023 3.13849 D65 -3.13978 -0.00000 0.00001 -0.00002 -0.00001 -3.13979 D66 -0.00337 0.00000 0.00013 -0.00000 0.00013 -0.00324 D67 0.00184 0.00001 0.00038 -0.00004 0.00034 0.00218 D68 -3.12952 0.00001 0.00038 -0.00014 0.00024 -3.12928 D69 -3.14031 -0.00002 0.00020 -0.00014 0.00006 -3.14025 D70 0.01152 -0.00002 0.00020 -0.00025 -0.00005 0.01147 D71 -3.00657 -0.00000 -0.00130 0.00056 -0.00074 -3.00731 D72 0.13555 0.00002 -0.00113 0.00066 -0.00047 0.13508 D73 -0.00371 -0.00000 0.00004 0.00003 0.00008 -0.00364 D74 3.12776 -0.00000 0.00005 0.00013 0.00018 3.12795 D75 -3.14015 -0.00000 -0.00008 0.00002 -0.00006 -3.14021 D76 -0.00868 -0.00000 -0.00007 0.00012 0.00005 -0.00863 D77 -1.52513 0.00002 0.00080 -0.00014 0.00066 -1.52447 D78 2.68276 -0.00001 0.00073 -0.00017 0.00056 2.68332 D79 0.64042 0.00001 0.00067 -0.00010 0.00056 0.64098 D80 -3.13014 0.00000 0.00022 -0.00032 -0.00010 -3.13024 D81 1.03278 0.00001 0.00020 -0.00031 -0.00011 1.03267 D82 -1.03048 -0.00000 0.00023 -0.00033 -0.00010 -1.03058 D83 -1.10521 -0.00002 0.00028 -0.00042 -0.00013 -1.10534 D84 3.05771 -0.00001 0.00026 -0.00040 -0.00014 3.05757 D85 0.99446 -0.00002 0.00029 -0.00042 -0.00014 0.99432 D86 0.98988 0.00001 0.00005 -0.00006 -0.00002 0.98986 D87 -1.13039 0.00002 0.00002 -0.00005 -0.00002 -1.13041 D88 3.08954 0.00001 0.00005 -0.00007 -0.00002 3.08953 D89 1.25863 0.00000 -0.00037 -0.00044 -0.00081 1.25782 D90 -1.31202 0.00001 0.00027 -0.00006 0.00021 -1.31181 D91 -2.88283 -0.00000 -0.00050 -0.00031 -0.00081 -2.88364 D92 0.82970 0.00000 0.00014 0.00008 0.00021 0.82992 D93 -0.85118 -0.00001 -0.00056 -0.00030 -0.00085 -0.85203 D94 2.86136 -0.00001 0.00008 0.00009 0.00017 2.86153 D95 -0.05426 -0.00001 -0.00010 0.00020 0.00009 -0.05416 D96 3.07212 -0.00001 0.00020 -0.00034 -0.00015 3.07198 D97 -2.63149 0.00001 0.00046 0.00061 0.00107 -2.63042 D98 0.49489 0.00001 0.00076 0.00007 0.00083 0.49572 D99 -3.03819 -0.00000 0.00052 -0.00052 0.00000 -3.03819 D100 0.12096 -0.00001 0.00018 0.00010 0.00028 0.12124 D101 0.66953 -0.00000 0.00080 0.00028 0.00108 0.67061 D102 2.97216 -0.00002 0.00068 -0.00025 0.00042 2.97259 D103 -2.48826 -0.00000 0.00112 -0.00030 0.00082 -2.48744 D104 -0.18563 -0.00001 0.00100 -0.00083 0.00017 -0.18546 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.045785 0.001800 NO RMS Displacement 0.012121 0.001200 NO Predicted change in Energy=-6.217971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.388784 -6.822751 1.936678 2 6 0 6.844277 -7.000757 3.371352 3 8 0 5.444871 -7.808035 1.659468 4 7 0 6.044191 -3.245266 1.023387 5 6 0 3.979758 -4.041634 1.956204 6 6 0 4.512568 -5.251093 2.097143 7 7 0 5.801887 -5.493628 1.707810 8 6 0 6.615791 -4.474378 1.206145 9 1 0 7.230051 -6.884398 1.268205 10 1 0 7.292429 -7.979675 3.492869 11 1 0 7.576402 -6.242886 3.620841 12 1 0 6.003612 -6.921902 4.052648 13 1 0 5.305206 -7.859726 0.722687 14 6 0 4.822733 -3.029451 1.371146 15 8 0 7.766364 -4.707234 0.951522 16 7 0 4.275412 -1.817336 1.187052 17 8 0 2.696251 -3.776875 2.350906 18 1 0 4.828421 -1.104206 0.767194 19 6 0 2.931914 -1.564577 1.491542 20 6 0 2.162833 -2.556896 2.065596 21 6 0 0.834435 -2.334547 2.380338 22 6 0 2.365417 -0.321536 1.220932 23 6 0 0.285071 -1.097992 2.108795 24 6 0 1.036265 -0.083965 1.528281 25 8 0 3.218170 0.565386 0.657155 26 1 0 0.580995 0.864281 1.316193 27 6 0 2.844631 1.913151 0.471045 28 6 0 2.123925 2.099949 -0.861983 29 1 0 3.773933 2.468781 0.470345 30 1 0 2.239595 2.262839 1.293739 31 7 0 1.732019 3.471145 -1.108260 32 1 0 1.239446 1.483491 -0.901758 33 1 0 2.779672 1.788151 -1.666280 34 1 0 2.467929 4.106929 -1.324751 35 1 0 3.963393 -6.077969 2.498711 36 1 0 0.263757 -3.126302 2.827075 37 1 0 -0.746472 -0.912456 2.345488 38 6 0 0.661928 4.025682 -0.449592 39 7 0 -0.046017 3.342591 0.344466 40 7 0 0.501145 5.369401 -0.754503 41 1 0 -0.842243 3.853589 0.674436 42 1 0 0.679809 5.607135 -1.707316 43 1 0 -0.346558 5.773972 -0.420952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515734 0.000000 3 O 1.392337 2.353844 0.000000 4 N 3.708267 4.500755 4.645712 0.000000 5 C 3.679457 4.354829 4.052208 2.401298 0.000000 6 C 2.452763 3.181478 2.756574 2.742656 1.329114 7 N 1.470849 2.474953 2.342281 2.362684 2.343105 8 C 2.469831 3.335104 3.562278 1.367788 2.774622 9 H 1.076284 2.141399 2.047696 3.835294 4.372535 10 H 2.139340 1.083460 2.608503 5.483709 5.370596 11 H 2.140814 1.082876 3.292430 4.252078 4.533474 12 H 2.153025 1.084943 2.612419 4.764002 4.097195 13 H 1.929569 3.181509 0.948545 4.682922 4.225660 14 C 4.142640 4.884541 4.827530 1.288205 1.441323 15 O 2.709920 3.459201 3.937700 2.260176 3.973763 16 N 5.484748 6.183696 6.122032 2.279111 2.372026 17 O 4.804555 5.351715 4.927804 3.640551 1.368677 18 H 6.041869 6.753861 6.790985 2.475453 3.280618 19 C 6.308445 6.956459 6.732304 3.567933 2.729413 20 C 6.006064 6.585501 6.205737 4.077375 2.348963 21 C 7.154830 7.672928 7.192693 5.460062 3.603760 22 C 7.678904 8.324452 8.106973 4.703254 4.121389 23 C 8.370054 8.914027 8.476444 6.241502 4.726417 24 C 8.615537 9.218022 8.894620 5.943741 4.950798 25 O 8.140918 8.818279 8.722213 4.758318 4.846872 26 H 9.654319 10.262125 9.949080 6.842559 6.002433 27 C 9.540707 10.191502 10.132870 6.095206 6.241287 28 C 10.277943 11.091696 10.749630 6.891620 7.007520 29 H 9.763203 10.368945 10.479456 6.173351 6.680991 30 H 10.008850 10.551482 10.574972 6.699795 6.573689 31 N 11.701342 12.484505 12.192846 8.261291 8.419330 32 H 10.176741 11.029781 10.515604 7.010913 6.797371 33 H 10.007728 10.915295 10.500032 6.574700 6.967710 34 H 12.061008 12.829127 12.638596 8.506360 8.913437 35 H 2.598673 3.148418 2.427392 3.811889 2.107426 36 H 7.209196 7.655775 7.079963 6.056473 3.924909 37 H 9.274189 9.784645 9.292597 7.300894 5.681596 38 C 12.497186 13.206189 12.936829 9.165430 9.048615 39 N 12.135731 12.791522 12.498621 8.997301 8.563371 40 N 13.804178 14.500995 14.279794 10.397055 10.393087 41 H 12.956282 13.571027 13.285012 9.896387 9.339655 42 H 14.155323 14.924896 14.629007 10.705062 10.835579 43 H 14.477593 15.142107 14.911060 11.147845 10.986992 6 7 8 9 10 6 C 0.000000 7 N 1.368484 0.000000 8 C 2.412615 1.397489 0.000000 9 H 3.277124 2.041359 2.487843 0.000000 10 H 4.137734 3.404201 4.239582 2.480455 0.000000 11 H 3.562638 2.714771 3.143430 2.463005 1.764498 12 H 2.973014 2.752985 3.803645 3.042809 1.758775 13 H 3.053256 2.610667 3.662232 2.225732 3.411356 14 C 2.357746 2.672873 2.308700 4.546030 5.925017 15 O 3.492194 2.247121 1.201196 2.264500 4.170363 16 N 3.560224 4.014528 3.540849 5.866139 7.238343 17 O 2.353024 3.606354 4.142436 5.602168 6.331861 18 H 4.366372 4.593410 3.839978 6.279288 7.795686 19 C 4.056552 4.870416 4.703120 6.842832 8.010798 20 C 3.575045 4.689895 4.923842 6.711170 7.599763 21 C 4.702669 5.925172 6.275482 7.927287 8.649328 22 C 5.447801 6.228716 5.942389 8.169336 9.385321 23 C 5.926222 7.065243 7.231374 9.078647 9.918482 24 C 6.253599 7.211646 7.107081 9.201984 10.263597 25 O 6.130290 6.670166 6.102822 8.483387 9.882253 26 H 7.311973 8.236145 8.058049 10.210498 11.313568 27 C 7.533433 8.070646 7.454029 9.862263 11.259766 28 C 8.276465 8.820071 8.226530 10.551242 12.135774 29 H 7.923920 8.309264 7.538237 10.003163 11.431785 30 H 7.891200 8.545417 8.034230 10.420040 11.630838 31 N 9.699665 10.240177 9.609320 11.962993 13.535503 32 H 8.066062 8.735325 8.297261 10.517492 12.062457 33 H 8.168062 8.575696 7.885804 10.179890 11.932821 34 H 10.171651 10.605771 9.861491 12.256038 13.877005 35 H 1.070781 2.084956 3.358190 3.582670 3.960722 36 H 4.806239 6.126000 6.692762 8.067380 8.567424 37 H 6.822239 8.017155 8.257621 10.022452 10.765036 38 C 10.362039 11.031356 10.509090 12.849938 14.270079 39 N 9.884532 10.683419 10.306657 12.585140 13.854925 40 N 11.705482 12.335569 11.753001 14.125336 15.567902 41 H 10.658017 11.514460 11.191962 13.446890 14.633612 42 H 12.127039 12.693530 12.056577 14.415193 15.980303 43 H 12.308695 13.011296 12.496016 14.848993 16.212185 11 12 13 14 15 11 H 0.000000 12 H 1.766689 0.000000 13 H 4.021418 3.529295 0.000000 14 C 4.792702 4.871971 4.897431 0.000000 15 O 3.085381 4.198694 4.005979 3.414089 0.000000 16 N 6.033685 6.103680 6.147079 1.342637 4.538031 17 O 5.613361 4.870909 5.111498 2.457742 5.341338 18 H 6.488508 6.783868 6.772470 2.017761 4.652665 19 C 6.927608 6.685470 6.771451 2.394899 5.791357 20 C 6.731422 6.144366 6.308559 2.789379 6.104479 21 C 7.891013 7.110614 7.298164 4.172274 7.464770 22 C 8.244775 8.051081 8.106473 3.659750 6.962554 23 C 9.050952 8.390363 8.534875 4.986485 8.386635 24 C 9.224127 8.820677 8.907036 4.799783 8.185444 25 O 8.609889 8.680296 8.680007 4.000907 6.969451 26 H 10.235182 9.875100 9.938748 5.758169 9.099686 27 C 9.941419 10.043167 10.081015 5.399295 8.263402 28 C 10.928318 10.981774 10.574821 6.211375 9.025722 29 H 10.013867 10.295110 10.444449 5.669390 8.225948 30 H 10.307486 10.302371 10.591996 5.889560 8.901921 31 N 12.283470 12.365149 12.021176 7.612997 10.370241 32 H 10.968492 10.857902 10.318184 6.194569 9.184790 33 H 10.745223 10.907105 10.255096 6.050566 8.597093 34 H 12.556833 12.769204 12.467676 7.983788 10.533010 35 H 3.786846 2.699895 2.851207 3.362042 4.328428 36 H 7.988614 6.989602 7.228413 4.786791 7.893425 37 H 9.965452 9.197361 9.355257 6.037139 9.424004 38 C 13.031572 12.986660 12.813945 8.390607 11.344600 39 N 12.677432 12.478318 12.420569 8.084659 11.233944 40 N 14.284542 14.299020 14.151710 9.681696 12.539239 41 H 13.471960 13.205652 13.228575 8.941677 12.143828 42 H 14.709700 14.781638 14.444915 10.061380 12.793549 43 H 14.950394 14.883648 14.802975 10.365011 13.325122 16 17 18 19 20 16 N 0.000000 17 O 2.772742 0.000000 18 H 0.995316 3.767951 0.000000 19 C 1.400566 2.385017 2.081672 0.000000 20 C 2.404533 1.361722 3.301744 1.380478 0.000000 21 C 3.678554 2.355320 4.479720 2.404627 1.383164 22 C 2.426241 3.650433 2.623898 1.392588 2.398193 23 C 4.158111 3.612315 4.737294 2.757623 2.378289 24 C 3.689591 4.131567 4.000074 2.405629 2.770063 25 O 2.660059 4.690034 2.322188 2.305404 3.584143 26 H 4.566888 5.204351 4.713488 3.384808 3.842950 27 C 4.059105 5.994355 3.623199 3.625414 4.794660 28 C 4.916560 6.722148 4.498347 4.429524 5.500767 29 H 4.374466 6.611061 3.737151 4.244975 5.513429 30 H 4.561114 6.148518 4.279750 3.894553 4.881751 31 N 6.301217 8.088842 5.834284 5.792859 6.826144 32 H 4.947290 6.354019 4.728881 4.228836 5.097309 33 H 4.835109 6.863982 4.299406 4.608232 5.760800 34 H 6.683791 8.701549 6.091312 6.349234 7.482920 35 H 4.468870 2.631070 5.337110 4.738042 3.978387 36 H 4.527300 2.562618 5.400754 3.367744 2.123809 37 H 5.232600 4.478534 5.797172 3.832103 3.353592 38 C 7.062346 8.535875 6.719820 6.338126 7.204805 39 N 6.783034 7.888766 6.611569 5.853559 6.530333 40 N 8.346492 9.905374 7.934007 7.683321 8.575568 41 H 7.655884 8.576449 7.532912 6.653454 7.215270 42 H 8.742340 10.420886 8.268996 8.169341 9.115132 43 H 9.031957 10.400027 8.689156 8.261981 9.048941 21 22 23 24 25 21 C 0.000000 22 C 2.782146 0.000000 23 C 1.380074 2.391447 0.000000 24 C 2.414923 1.384755 1.389078 0.000000 25 O 4.130515 1.353389 3.671124 2.437463 0.000000 26 H 3.380701 2.144621 2.136891 1.073044 2.734659 27 C 5.072398 2.405370 4.277915 2.894203 1.410900 28 C 5.642711 3.203193 4.736426 3.415530 2.420752 29 H 5.946484 3.214525 5.251528 3.889803 1.991654 30 H 4.928603 2.588460 3.972362 2.647735 2.060144 31 N 6.832425 4.495638 5.772358 4.480428 3.710630 32 H 5.051099 3.005286 4.079009 2.898843 2.681133 33 H 6.095547 3.599775 5.366940 4.092616 2.661914 34 H 7.608456 5.109042 6.606460 5.268116 4.127147 35 H 4.880327 6.109236 6.203407 6.740763 6.934035 36 H 1.073371 3.855306 2.151842 3.396977 5.202468 37 H 2.126693 3.361200 1.074490 2.128938 4.555531 38 C 6.963532 4.958914 5.739285 4.576168 4.442174 39 N 6.095069 4.473146 4.789702 3.783390 4.297157 40 N 8.324009 6.305920 7.076181 5.936048 5.696803 41 H 6.634333 5.293336 5.276966 4.445467 5.224895 42 H 8.933260 6.823860 7.725105 6.556278 6.119905 43 H 8.659680 6.870649 7.349998 6.326701 6.403044 26 27 28 29 30 26 H 0.000000 27 C 2.634094 0.000000 28 C 2.941422 1.526851 0.000000 29 H 3.672156 1.082741 2.152595 0.000000 30 H 2.169660 1.079433 2.164960 1.753448 0.000000 31 N 3.741466 2.481825 1.447212 2.768780 2.736282 32 H 2.395055 2.155415 1.078844 3.045831 2.535328 33 H 3.818751 2.141962 1.083566 2.452954 3.046100 34 H 4.588014 2.859973 2.088172 2.758903 3.210810 35 H 7.812413 8.319919 9.030850 8.786188 8.601889 36 H 4.278804 6.132527 6.662063 7.012879 5.941203 37 H 2.445079 4.938989 5.253726 5.948360 4.483890 38 C 3.622016 3.174043 2.452743 3.599278 2.938682 39 N 2.734852 3.227254 2.776387 3.920639 2.700187 40 N 4.958858 4.351961 3.651614 4.541475 4.107096 41 H 3.372450 4.171295 3.772795 4.823735 3.523031 42 H 5.625481 4.803877 3.885925 4.915799 4.756426 43 H 5.289905 5.087758 4.449297 5.356972 4.685767 31 32 33 34 35 31 N 0.000000 32 H 2.058164 0.000000 33 H 2.059474 1.746312 0.000000 34 H 0.996320 2.927545 2.364436 0.000000 35 H 10.448677 8.726898 8.979097 10.981230 0.000000 36 H 7.821060 6.008857 7.118421 8.626452 4.744204 37 H 6.106329 4.497671 5.985086 6.999804 6.992055 38 C 1.373481 2.645887 3.312358 2.008518 11.030681 39 N 2.299642 2.581035 3.800513 3.112945 10.462461 40 N 2.289885 3.958165 4.341472 2.405673 12.394065 41 H 3.154535 3.526355 4.781553 3.875328 11.182931 42 H 2.455294 4.238698 4.358412 2.365238 12.845787 43 H 3.177403 4.599436 5.216410 3.393704 12.944830 36 37 38 39 40 36 H 0.000000 37 H 2.480645 0.000000 38 C 7.876926 5.846475 0.000000 39 N 6.935841 4.753961 1.264250 0.000000 40 N 9.222854 7.115352 1.387229 2.369616 0.000000 41 H 7.387555 5.051413 1.885625 1.001985 2.478759 42 H 9.849200 7.807981 2.020689 3.140827 0.998143 43 H 9.494054 7.247168 2.018510 2.566672 0.996762 41 42 43 41 H 0.000000 42 H 3.326305 0.000000 43 H 2.265712 1.654084 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.910173 -0.342072 -0.293080 2 6 0 -6.562391 -0.010595 1.034393 3 8 0 -6.262583 0.649196 -1.205109 4 7 0 -2.485534 -1.696051 0.142615 5 6 0 -2.392983 0.699016 -0.003401 6 6 0 -3.711809 0.737986 -0.163778 7 7 0 -4.445469 -0.417078 -0.181666 8 6 0 -3.847750 -1.663492 0.023663 9 1 0 -6.223025 -1.315465 -0.629258 10 1 0 -7.639210 0.010361 0.916464 11 1 0 -6.301390 -0.761751 1.769419 12 1 0 -6.237553 0.962174 1.388373 13 1 0 -6.055057 0.360288 -2.084429 14 6 0 -1.798305 -0.606489 0.135985 15 8 0 -4.535111 -2.646837 0.082325 16 7 0 -0.461807 -0.653837 0.255160 17 8 0 -1.643967 1.844083 0.029345 18 1 0 -0.022190 -1.543350 0.333632 19 6 0 0.322890 0.504186 0.185730 20 6 0 -0.287007 1.737005 0.067816 21 6 0 0.462397 2.897624 0.000736 22 6 0 1.712239 0.423089 0.235070 23 6 0 1.838340 2.804206 0.052307 24 6 0 2.476580 1.575781 0.167020 25 8 0 2.190209 -0.837938 0.349160 26 1 0 3.548366 1.530432 0.192351 27 6 0 3.562762 -1.075984 0.572929 28 6 0 4.326194 -1.146062 -0.747501 29 1 0 3.607324 -2.032986 1.077398 30 1 0 3.982602 -0.326690 1.226740 31 7 0 5.739508 -1.404090 -0.573185 32 1 0 4.216365 -0.223377 -1.295673 33 1 0 3.911629 -1.941875 -1.354901 34 1 0 5.986496 -2.326302 -0.288270 35 1 0 -4.247547 1.655110 -0.299569 36 1 0 -0.042050 3.840770 -0.089450 37 1 0 2.432903 3.697575 -0.001672 38 6 0 6.585784 -0.415497 -0.133925 39 7 0 6.169813 0.759928 0.075055 40 7 0 7.879140 -0.881045 0.052891 41 1 0 6.916177 1.389678 0.299397 42 1 0 8.190437 -1.538864 -0.630233 43 1 0 8.557168 -0.170745 0.224023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6625223 0.0794755 0.0725157 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.2493146188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000158 -0.000047 -0.000015 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64803333 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0014 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 -0.000016987 -0.000002936 -0.000011728 2 6 -0.000007926 0.000015840 0.000014226 3 8 -0.000002495 0.000028754 -0.000040705 4 7 -0.000092162 0.000025687 0.000028583 5 6 -0.000013418 -0.000105148 0.000108540 6 6 -0.000120058 0.000078229 0.000033419 7 7 0.000115573 -0.000007059 -0.000042918 8 6 -0.000016329 -0.000127817 0.000031232 9 1 -0.000000647 -0.000011169 -0.000011591 10 1 -0.000005839 0.000007235 -0.000003403 11 1 -0.000007971 -0.000000753 -0.000001499 12 1 0.000003111 0.000015748 0.000017853 13 1 0.000010014 0.000002837 0.000030840 14 6 0.000132015 0.000053800 -0.000154159 15 8 -0.000006641 0.000054227 -0.000013126 16 7 0.000059263 -0.000027478 0.000119041 17 8 -0.000023251 0.000023710 -0.000094355 18 1 -0.000016045 0.000045213 -0.000040819 19 6 -0.000049324 -0.000013465 -0.000018025 20 6 0.000021938 -0.000037479 0.000032958 21 6 0.000001007 -0.000001240 0.000007710 22 6 0.000067955 0.000075736 0.000029897 23 6 0.000051717 0.000052191 -0.000051633 24 6 -0.000066951 -0.000053127 0.000018095 25 8 0.000025389 -0.000193552 0.000013809 26 1 0.000015036 0.000015012 -0.000004490 27 6 -0.000061125 0.000237901 -0.000066115 28 6 0.000058706 -0.000062915 0.000035345 29 1 -0.000003535 -0.000063566 0.000002715 30 1 -0.000019739 -0.000026300 0.000031255 31 7 -0.000083352 0.000023149 0.000007809 32 1 0.000000049 0.000013537 -0.000006633 33 1 -0.000018227 0.000001178 -0.000012853 34 1 0.000014016 -0.000017884 0.000002002 35 1 0.000019335 -0.000020829 0.000001323 36 1 -0.000004172 0.000003453 0.000007205 37 1 -0.000009271 -0.000011195 0.000010321 38 6 0.000043614 0.000154080 0.000002851 39 7 -0.000000572 -0.000043721 -0.000012852 40 7 -0.000003496 -0.000132138 0.000007264 41 1 0.000005547 0.000006835 0.000001592 42 1 -0.000006104 0.000030809 0.000026262 43 1 0.000011351 -0.000005390 -0.000035245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237901 RMS 0.000054431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129237 RMS 0.000025655 Search for a local minimum. Step number 48 out of a maximum of 233 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 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -1.76D-06 DEPred=-6.22D-07 R= 2.83D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 2.5227D+00 1.3738D-01 Trust test= 2.83D+00 RLast= 4.58D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 0 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 0 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00048 0.00231 0.00271 0.00308 0.00444 Eigenvalues --- 0.00554 0.00755 0.00798 0.01023 0.01072 Eigenvalues --- 0.01298 0.01427 0.01458 0.01532 0.01606 Eigenvalues --- 0.01849 0.01869 0.01957 0.02100 0.02141 Eigenvalues --- 0.02281 0.02326 0.02346 0.02560 0.02638 Eigenvalues --- 0.02726 0.02956 0.03164 0.03303 0.04218 Eigenvalues --- 0.04655 0.04963 0.05376 0.05482 0.05561 Eigenvalues --- 0.05689 0.05809 0.06140 0.06666 0.08370 Eigenvalues --- 0.08647 0.09751 0.12095 0.13589 0.14319 Eigenvalues --- 0.14460 0.15288 0.15414 0.15842 0.15920 Eigenvalues --- 0.15960 0.16008 0.16036 0.16100 0.16175 Eigenvalues --- 0.16246 0.16397 0.17067 0.19548 0.20795 Eigenvalues --- 0.22059 0.22468 0.22813 0.22947 0.23652 Eigenvalues --- 0.23837 0.23929 0.24726 0.24932 0.25013 Eigenvalues --- 0.25259 0.25462 0.25733 0.26226 0.26934 Eigenvalues --- 0.28215 0.29070 0.30215 0.31482 0.32941 Eigenvalues --- 0.33534 0.33591 0.33614 0.33797 0.33877 Eigenvalues --- 0.33944 0.34337 0.34935 0.35040 0.35519 Eigenvalues --- 0.37369 0.37417 0.38362 0.38770 0.38890 Eigenvalues --- 0.38949 0.38954 0.39591 0.40624 0.41439 Eigenvalues --- 0.42047 0.42523 0.42992 0.43838 0.43987 Eigenvalues --- 0.45065 0.45801 0.47012 0.47306 0.48681 Eigenvalues --- 0.49213 0.50006 0.52225 0.52754 0.56628 Eigenvalues --- 0.56855 0.57332 0.57711 0.58516 0.62865 Eigenvalues --- 0.70860 0.76113 0.86410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.55404144D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.98146 -1.10116 -0.12310 1.24170 -1.00293 RFO-DIIS coefs: 0.00403 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01207469 RMS(Int)= 0.00002485 Iteration 2 RMS(Cart)= 0.00007291 RMS(Int)= 0.00001542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86432 0.00002 -0.00004 0.00012 0.00008 2.86440 R2 2.63114 -0.00003 0.00003 0.00000 0.00003 2.63116 R3 2.77950 -0.00006 -0.00016 -0.00009 -0.00025 2.77925 R4 2.03388 0.00001 -0.00003 -0.00001 -0.00004 2.03385 R5 2.04744 -0.00001 0.00000 -0.00003 -0.00002 2.04742 R6 2.04634 -0.00001 0.00004 -0.00001 0.00003 2.04637 R7 2.05025 0.00001 0.00002 0.00000 0.00002 2.05026 R8 1.79249 -0.00003 0.00000 -0.00003 -0.00003 1.79247 R9 2.58474 0.00003 -0.00003 0.00001 -0.00002 2.58473 R10 2.43435 -0.00010 0.00006 -0.00007 -0.00001 2.43435 R11 2.51166 -0.00007 -0.00001 -0.00006 -0.00007 2.51159 R12 2.72371 0.00010 0.00005 0.00012 0.00016 2.72386 R13 2.58642 -0.00001 0.00002 -0.00000 0.00000 2.58643 R14 2.58606 0.00007 0.00004 0.00008 0.00012 2.58618 R15 2.02348 0.00001 0.00002 0.00001 0.00003 2.02351 R16 2.64087 -0.00005 0.00002 -0.00004 -0.00002 2.64086 R17 2.26993 -0.00001 -0.00001 -0.00000 -0.00001 2.26992 R18 2.53722 -0.00001 -0.00022 -0.00001 -0.00022 2.53700 R19 1.88087 0.00004 -0.00001 0.00002 0.00001 1.88088 R20 2.64669 0.00002 -0.00011 0.00005 -0.00005 2.64664 R21 2.57328 -0.00004 -0.00014 -0.00002 -0.00018 2.57310 R22 2.60873 -0.00002 0.00002 -0.00004 -0.00003 2.60870 R23 2.63161 -0.00002 -0.00004 0.00005 0.00000 2.63161 R24 2.61380 0.00000 0.00003 0.00001 0.00004 2.61384 R25 2.60796 0.00001 -0.00000 -0.00001 -0.00001 2.60795 R26 2.02838 0.00000 0.00001 -0.00000 0.00001 2.02838 R27 2.61681 0.00001 -0.00001 0.00000 -0.00001 2.61680 R28 2.55754 -0.00007 0.00002 -0.00010 -0.00008 2.55745 R29 2.62498 -0.00005 -0.00002 -0.00003 -0.00004 2.62493 R30 2.03049 0.00001 0.00000 0.00000 0.00001 2.03050 R31 2.02776 0.00001 0.00000 0.00000 0.00001 2.02777 R32 2.66621 0.00013 0.00015 0.00005 0.00020 2.66642 R33 2.88533 -0.00003 -0.00005 -0.00002 -0.00008 2.88525 R34 2.04608 -0.00004 0.00001 -0.00006 -0.00006 2.04603 R35 2.03983 0.00003 -0.00007 0.00007 0.00001 2.03984 R36 2.73483 0.00002 0.00003 0.00002 0.00005 2.73488 R37 2.03872 -0.00001 0.00001 -0.00001 -0.00001 2.03871 R38 2.04764 -0.00000 -0.00002 0.00001 -0.00000 2.04764 R39 1.88277 -0.00000 0.00003 -0.00000 0.00002 1.88280 R40 2.59550 -0.00004 0.00007 -0.00003 0.00004 2.59554 R41 2.38909 0.00001 -0.00004 0.00002 -0.00002 2.38907 R42 2.62148 -0.00010 0.00006 -0.00014 -0.00007 2.62141 R43 1.89348 -0.00000 0.00001 -0.00001 -0.00000 1.89347 R44 1.88622 -0.00002 0.00003 -0.00004 -0.00001 1.88620 R45 1.88361 -0.00002 0.00003 -0.00005 -0.00002 1.88358 A1 1.88501 0.00004 -0.00016 0.00020 0.00004 1.88505 A2 1.95337 -0.00007 -0.00012 -0.00008 -0.00021 1.95317 A3 1.92438 0.00001 -0.00003 0.00012 0.00009 1.92447 A4 1.91556 -0.00001 0.00025 -0.00024 0.00000 1.91556 A5 1.94519 -0.00002 0.00005 -0.00003 0.00002 1.94521 A6 1.84108 0.00003 0.00003 0.00003 0.00005 1.84113 A7 1.91406 -0.00000 0.00011 -0.00005 0.00007 1.91413 A8 1.91671 -0.00001 -0.00007 0.00003 -0.00004 1.91667 A9 1.93156 0.00002 0.00005 0.00013 0.00018 1.93174 A10 1.90376 0.00000 0.00000 -0.00002 -0.00002 1.90374 A11 1.89203 -0.00000 0.00003 -0.00004 -0.00001 1.89202 A12 1.90532 -0.00001 -0.00013 -0.00005 -0.00018 1.90514 A13 1.91241 -0.00001 -0.00013 0.00009 -0.00004 1.91237 A14 2.10682 0.00002 0.00019 0.00002 0.00021 2.10703 A15 2.03490 -0.00001 -0.00006 -0.00003 -0.00007 2.03483 A16 2.11926 0.00001 -0.00037 0.00003 -0.00030 2.11896 A17 2.12902 -0.00000 0.00044 -0.00000 0.00038 2.12940 A18 2.10458 -0.00001 0.00016 -0.00001 0.00014 2.10471 A19 2.13752 0.00003 -0.00010 0.00008 -0.00001 2.13750 A20 2.04097 -0.00002 -0.00007 -0.00008 -0.00014 2.04083 A21 2.08497 -0.00006 -0.00029 -0.00010 -0.00039 2.08458 A22 2.07434 0.00005 0.00039 0.00005 0.00044 2.07478 A23 2.11950 0.00001 -0.00001 0.00004 0.00002 2.11952 A24 2.04876 -0.00001 -0.00004 -0.00002 -0.00005 2.04871 A25 2.14858 -0.00006 0.00003 -0.00020 -0.00017 2.14840 A26 2.08583 0.00007 0.00001 0.00022 0.00023 2.08606 A27 2.14896 -0.00000 -0.00008 0.00002 -0.00006 2.14890 A28 2.09527 0.00003 -0.00013 0.00003 -0.00006 2.09520 A29 2.03894 -0.00003 0.00021 -0.00005 0.00013 2.03907 A30 2.06938 0.00004 0.00039 0.00002 0.00034 2.06972 A31 2.12251 -0.00000 0.00045 0.00002 0.00036 2.12288 A32 2.08906 -0.00004 0.00030 -0.00011 0.00012 2.08919 A33 2.07171 0.00001 0.00063 0.00006 0.00057 2.07228 A34 2.08874 0.00003 0.00016 0.00001 0.00014 2.08888 A35 2.10489 -0.00004 -0.00018 -0.00002 -0.00017 2.10472 A36 2.08956 0.00001 0.00002 0.00002 0.00003 2.08959 A37 2.10935 -0.00000 0.00045 -0.00001 0.00038 2.10972 A38 2.06299 0.00002 -0.00031 0.00002 -0.00025 2.06274 A39 2.11078 -0.00002 -0.00011 -0.00001 -0.00011 2.11067 A40 2.07324 -0.00000 0.00009 -0.00001 0.00007 2.07331 A41 2.07916 0.00001 -0.00006 0.00002 -0.00003 2.07913 A42 2.13078 -0.00001 -0.00003 -0.00001 -0.00003 2.13075 A43 2.09494 0.00001 0.00009 -0.00001 0.00007 2.09500 A44 1.99280 -0.00002 -0.00012 0.00003 -0.00009 1.99271 A45 2.19545 0.00002 0.00004 -0.00002 0.00002 2.19547 A46 2.11887 0.00001 -0.00000 0.00003 0.00003 2.11890 A47 2.08694 -0.00002 -0.00006 -0.00004 -0.00010 2.08684 A48 2.07736 0.00001 0.00007 0.00000 0.00007 2.07743 A49 2.07898 -0.00001 -0.00007 -0.00002 -0.00009 2.07889 A50 2.11178 -0.00001 -0.00004 0.00000 -0.00003 2.11175 A51 2.09238 0.00003 0.00011 0.00002 0.00013 2.09251 A52 2.11080 -0.00003 0.00005 -0.00010 -0.00005 2.11075 A53 1.93585 0.00001 -0.00001 -0.00005 -0.00006 1.93579 A54 1.83699 -0.00004 0.00004 -0.00025 -0.00021 1.83678 A55 1.93619 -0.00002 0.00003 -0.00012 -0.00009 1.93610 A56 1.91961 0.00002 0.00005 0.00008 0.00013 1.91974 A57 1.94035 0.00001 -0.00010 0.00018 0.00009 1.94044 A58 1.89160 0.00001 0.00000 0.00014 0.00014 1.89174 A59 1.97394 -0.00002 0.00006 -0.00011 -0.00005 1.97389 A60 1.92758 0.00001 0.00001 -0.00001 -0.00000 1.92758 A61 1.90412 0.00002 -0.00003 0.00017 0.00014 1.90425 A62 1.88926 -0.00000 0.00004 -0.00011 -0.00007 1.88919 A63 1.88621 -0.00000 -0.00006 0.00007 0.00001 1.88621 A64 1.88006 -0.00001 -0.00001 -0.00001 -0.00002 1.88004 A65 2.02814 -0.00002 -0.00010 -0.00005 -0.00016 2.02799 A66 2.10821 0.00000 -0.00003 -0.00009 -0.00012 2.10809 A67 2.00648 0.00002 -0.00021 0.00010 -0.00012 2.00637 A68 2.11687 -0.00005 0.00013 -0.00021 -0.00008 2.11679 A69 1.95625 0.00003 -0.00014 0.00014 -0.00000 1.95625 A70 2.20995 0.00002 0.00000 0.00009 0.00009 2.21004 A71 1.95656 -0.00001 0.00006 -0.00009 -0.00003 1.95653 A72 2.00400 0.00005 -0.00027 0.00037 0.00010 2.00409 A73 2.00223 0.00000 -0.00015 0.00019 0.00004 2.00227 A74 1.95519 -0.00003 -0.00014 0.00012 -0.00002 1.95517 D1 1.05637 0.00001 -0.00078 0.00021 -0.00058 1.05579 D2 -3.13500 0.00001 -0.00075 0.00017 -0.00058 -3.13558 D3 -1.03021 0.00000 -0.00093 0.00021 -0.00072 -1.03093 D4 -3.11636 -0.00001 -0.00066 -0.00002 -0.00067 -3.11704 D5 -1.02455 -0.00001 -0.00062 -0.00006 -0.00068 -1.02523 D6 1.08024 -0.00002 -0.00080 -0.00002 -0.00082 1.07942 D7 -1.07284 -0.00000 -0.00072 0.00004 -0.00068 -1.07352 D8 1.01897 -0.00000 -0.00069 0.00000 -0.00068 1.01829 D9 3.12376 -0.00001 -0.00086 0.00004 -0.00082 3.12294 D10 -2.89551 -0.00003 -0.00120 0.00023 -0.00097 -2.89649 D11 1.25382 0.00003 -0.00110 0.00036 -0.00075 1.25307 D12 -0.77918 0.00001 -0.00132 0.00050 -0.00082 -0.78000 D13 -1.38534 0.00000 0.00184 -0.00030 0.00154 -1.38380 D14 1.65739 -0.00001 0.00278 -0.00040 0.00237 1.65977 D15 0.70732 0.00001 0.00173 -0.00028 0.00145 0.70877 D16 -2.53314 -0.00000 0.00266 -0.00037 0.00229 -2.53085 D17 2.80484 0.00000 0.00193 -0.00042 0.00151 2.80635 D18 -0.43561 -0.00001 0.00287 -0.00052 0.00234 -0.43327 D19 0.06327 -0.00001 -0.00157 -0.00025 -0.00181 0.06146 D20 -3.08380 0.00001 -0.00107 -0.00015 -0.00122 -3.08501 D21 -0.00795 -0.00000 -0.00021 -0.00003 -0.00025 -0.00820 D22 3.14027 -0.00002 -0.00069 -0.00065 -0.00134 3.13893 D23 0.00846 -0.00000 -0.00104 -0.00011 -0.00115 0.00731 D24 -3.11557 -0.00001 -0.00015 0.00005 -0.00010 -3.11567 D25 -3.13106 -0.00001 -0.00347 -0.00031 -0.00378 -3.13484 D26 0.02810 -0.00001 -0.00258 -0.00015 -0.00273 0.02537 D27 -0.02979 0.00001 0.00157 0.00022 0.00179 -0.02800 D28 3.10537 0.00003 0.00203 0.00082 0.00285 3.10822 D29 3.10972 0.00001 0.00401 0.00043 0.00444 3.11416 D30 -0.03831 0.00003 0.00447 0.00102 0.00550 -0.03281 D31 -3.03354 -0.00002 -0.01543 -0.00051 -0.01594 -3.04948 D32 0.11024 -0.00003 -0.01798 -0.00073 -0.01871 0.09153 D33 3.08846 -0.00002 0.00026 -0.00028 -0.00001 3.08844 D34 0.04836 -0.00001 -0.00072 -0.00017 -0.00089 0.04747 D35 -0.06976 -0.00001 -0.00058 -0.00042 -0.00100 -0.07076 D36 -3.10985 -0.00000 -0.00156 -0.00032 -0.00188 -3.11174 D37 -3.12512 0.00003 0.00114 0.00046 0.00160 -3.12352 D38 0.02174 0.00001 0.00066 0.00037 0.00103 0.02277 D39 -0.08442 0.00001 0.00208 0.00035 0.00243 -0.08199 D40 3.06244 -0.00000 0.00160 0.00026 0.00186 3.06430 D41 0.01594 0.00002 -0.00470 0.00078 -0.00392 0.01202 D42 3.08562 -0.00000 0.01119 -0.00027 0.01092 3.09654 D43 -3.11943 0.00000 -0.00515 0.00020 -0.00494 -3.12437 D44 -0.04975 -0.00002 0.01074 -0.00085 0.00990 -0.03986 D45 0.06511 0.00001 -0.01241 0.00042 -0.01199 0.05312 D46 -3.07690 0.00001 -0.01257 0.00041 -0.01216 -3.08907 D47 3.13400 -0.00001 0.00365 -0.00064 0.00302 3.13701 D48 -0.00802 -0.00001 0.00349 -0.00064 0.00285 -0.00517 D49 -0.09456 0.00001 0.01636 0.00025 0.01661 -0.07795 D50 3.05951 0.00001 0.01473 0.00022 0.01494 3.07446 D51 0.00977 -0.00000 -0.00170 -0.00009 -0.00179 0.00798 D52 3.13854 -0.00000 -0.00002 -0.00005 -0.00007 3.13847 D53 -3.13140 -0.00000 -0.00154 -0.00008 -0.00162 -3.13302 D54 -0.00263 -0.00000 0.00014 -0.00005 0.00009 -0.00254 D55 -3.14028 -0.00000 -0.00022 -0.00004 -0.00026 -3.14054 D56 0.00206 0.00001 -0.00023 0.00026 0.00003 0.00209 D57 0.00089 -0.00000 -0.00038 -0.00005 -0.00042 0.00046 D58 -3.13996 0.00001 -0.00039 0.00025 -0.00014 -3.14010 D59 3.13033 0.00001 0.00183 0.00013 0.00196 3.13229 D60 -0.01114 0.00001 0.00156 0.00010 0.00166 -0.00948 D61 0.00123 0.00000 0.00019 0.00010 0.00029 0.00152 D62 -3.14024 0.00000 -0.00008 0.00006 -0.00002 -3.14025 D63 0.00193 -0.00000 -0.00029 -0.00005 -0.00034 0.00159 D64 3.13849 -0.00000 -0.00018 -0.00001 -0.00019 3.13830 D65 -3.13979 -0.00000 -0.00001 -0.00002 -0.00003 -3.13982 D66 -0.00324 0.00000 0.00010 0.00002 0.00012 -0.00311 D67 0.00218 0.00000 0.00028 0.00009 0.00037 0.00255 D68 -3.12928 0.00000 0.00014 0.00003 0.00017 -3.12911 D69 -3.14025 -0.00001 0.00030 -0.00025 0.00005 -3.14020 D70 0.01147 -0.00002 0.00016 -0.00031 -0.00015 0.01132 D71 -3.00731 -0.00000 -0.00015 0.00006 -0.00009 -3.00740 D72 0.13508 0.00001 -0.00017 0.00039 0.00022 0.13530 D73 -0.00364 -0.00000 0.00006 -0.00004 0.00001 -0.00362 D74 3.12795 -0.00000 0.00019 0.00002 0.00021 3.12816 D75 -3.14021 -0.00000 -0.00006 -0.00008 -0.00014 -3.14035 D76 -0.00863 -0.00000 0.00008 -0.00002 0.00006 -0.00857 D77 -1.52447 -0.00000 -0.00003 0.00007 0.00004 -1.52443 D78 2.68332 -0.00001 -0.00010 0.00015 0.00005 2.68336 D79 0.64098 0.00001 -0.00014 0.00019 0.00005 0.64103 D80 -3.13024 0.00000 0.00022 -0.00024 -0.00002 -3.13026 D81 1.03267 0.00001 0.00012 -0.00002 0.00010 1.03277 D82 -1.03058 0.00000 0.00016 -0.00011 0.00005 -1.03053 D83 -1.10534 -0.00002 0.00030 -0.00053 -0.00024 -1.10558 D84 3.05757 -0.00001 0.00020 -0.00031 -0.00011 3.05745 D85 0.99432 -0.00002 0.00023 -0.00040 -0.00017 0.99415 D86 0.98986 0.00001 0.00027 -0.00019 0.00007 0.98994 D87 -1.13041 0.00002 0.00017 0.00003 0.00020 -1.13022 D88 3.08953 0.00001 0.00020 -0.00006 0.00014 3.08967 D89 1.25782 0.00000 -0.00066 0.00010 -0.00057 1.25725 D90 -1.31181 0.00000 0.00005 0.00014 0.00019 -1.31162 D91 -2.88364 0.00000 -0.00059 -0.00007 -0.00065 -2.88429 D92 0.82992 0.00000 0.00013 -0.00002 0.00011 0.83002 D93 -0.85203 -0.00001 -0.00061 -0.00010 -0.00071 -0.85274 D94 2.86153 -0.00001 0.00010 -0.00005 0.00005 2.86157 D95 -0.05416 -0.00002 0.00013 -0.00058 -0.00046 -0.05462 D96 3.07198 -0.00000 -0.00017 0.00009 -0.00008 3.07190 D97 -2.63042 -0.00001 0.00080 -0.00049 0.00031 -2.63011 D98 0.49572 0.00001 0.00051 0.00018 0.00068 0.49640 D99 -3.03819 0.00000 -0.00003 0.00028 0.00025 -3.03794 D100 0.12124 -0.00002 0.00031 -0.00049 -0.00019 0.12106 D101 0.67061 -0.00002 0.00110 -0.00172 -0.00062 0.66999 D102 2.97259 -0.00002 0.00045 -0.00095 -0.00050 2.97209 D103 -2.48744 -0.00001 0.00079 -0.00101 -0.00022 -2.48766 D104 -0.18546 -0.00000 0.00014 -0.00024 -0.00010 -0.18556 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.044391 0.001800 NO RMS Displacement 0.012075 0.001200 NO Predicted change in Energy=-7.702231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.393252 -6.821681 1.948293 2 6 0 6.843309 -6.989074 3.385999 3 8 0 5.453169 -7.811343 1.673595 4 7 0 6.041308 -3.251240 1.010448 5 6 0 3.976528 -4.047515 1.942652 6 6 0 4.512593 -5.254348 2.093085 7 7 0 5.803660 -5.495796 1.708676 8 6 0 6.615598 -4.477873 1.201187 9 1 0 7.237376 -6.885251 1.283644 10 1 0 7.293107 -7.966139 3.515959 11 1 0 7.572770 -6.227908 3.633326 12 1 0 5.999845 -6.907400 4.063508 13 1 0 5.316928 -7.868885 0.736664 14 6 0 4.818551 -3.036389 1.354201 15 8 0 7.767032 -4.709317 0.949215 16 7 0 4.269415 -1.826235 1.163562 17 8 0 2.689750 -3.785508 2.328444 18 1 0 4.822948 -1.112632 0.745191 19 6 0 2.928146 -1.570856 1.475481 20 6 0 2.159262 -2.562605 2.050747 21 6 0 0.833070 -2.337339 2.372729 22 6 0 2.363765 -0.325505 1.211140 23 6 0 0.285691 -1.098664 2.106931 24 6 0 1.036740 -0.085139 1.525411 25 8 0 3.216228 0.560513 0.645606 26 1 0 0.583110 0.864937 1.318030 27 6 0 2.845497 1.909909 0.464969 28 6 0 2.118774 2.102223 -0.863956 29 1 0 3.776415 2.462755 0.461203 30 1 0 2.245512 2.258951 1.291630 31 7 0 1.729434 3.475179 -1.104594 32 1 0 1.232365 1.488378 -0.900959 33 1 0 2.769568 1.790760 -1.672392 34 1 0 2.466190 4.109522 -1.322493 35 1 0 3.964584 -6.080393 2.497981 36 1 0 0.262412 -3.128693 2.820211 37 1 0 -0.744194 -0.911069 2.349177 38 6 0 0.664236 4.030794 -0.438902 39 7 0 -0.041689 3.347235 0.356532 40 7 0 0.505585 5.375757 -0.739236 41 1 0 -0.834909 3.859405 0.691873 42 1 0 0.680541 5.615851 -1.692138 43 1 0 -0.339475 5.781626 -0.400630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515774 0.000000 3 O 1.392352 2.353921 0.000000 4 N 3.708297 4.500873 4.645451 0.000000 5 C 3.679210 4.353672 4.052070 2.401328 0.000000 6 C 2.452422 3.180116 2.756607 2.742538 1.329076 7 N 1.470717 2.474705 2.342186 2.362632 2.343219 8 C 2.470028 3.336373 3.561802 1.367779 2.774828 9 H 1.076265 2.141487 2.047707 3.835525 4.372662 10 H 2.139416 1.083449 2.608378 5.484054 5.369414 11 H 2.140833 1.082893 3.292495 4.252695 4.532709 12 H 2.153196 1.084952 2.612978 4.763444 4.095215 13 H 1.929548 3.181648 0.948532 4.682129 4.225394 14 C 4.142592 4.883807 4.827520 1.288201 1.441407 15 O 2.710630 3.462438 3.937163 2.260057 3.974018 16 N 5.484612 6.182157 6.122331 2.278967 2.372098 17 O 4.804039 5.351011 4.926730 3.640811 1.368679 18 H 6.042065 6.751911 6.792043 2.475562 3.280835 19 C 6.308857 6.952386 6.734885 3.568155 2.729687 20 C 6.006405 6.581552 6.208166 4.077588 2.349276 21 C 7.155773 7.667355 7.197140 5.460473 3.604302 22 C 7.679874 8.318623 8.111477 4.703672 4.121829 23 C 8.371403 8.907037 8.482374 6.242034 4.727048 24 C 8.616963 9.210991 8.900620 5.944332 4.951450 25 O 8.141699 8.812590 8.726319 4.758534 4.847092 26 H 9.656038 10.254369 9.955990 6.843205 6.003134 27 C 9.540832 10.183655 10.137232 6.094934 6.241288 28 C 10.286689 11.092116 10.762721 6.896320 7.010533 29 H 9.760125 10.358444 10.480386 6.170993 6.679697 30 H 10.004641 10.538126 10.575717 6.696965 6.572044 31 N 11.708827 12.482697 12.205331 8.265009 8.421761 32 H 10.188723 11.033037 10.532252 7.017364 6.801666 33 H 10.020707 10.920996 10.516545 6.582072 6.972140 34 H 12.066940 12.826063 12.649332 8.509107 8.915129 35 H 2.598094 3.146638 2.427280 3.811777 2.107399 36 H 7.210104 7.650547 7.084201 6.056889 3.925430 37 H 9.275731 9.776879 9.299329 7.301482 5.682233 38 C 12.501862 13.200315 12.947307 9.167418 9.049981 39 N 12.138741 12.783589 12.507677 8.998352 8.564121 40 N 13.808148 14.493908 14.289855 10.398592 10.394134 41 H 12.958028 13.561079 13.293234 9.896723 9.339901 42 H 14.162627 14.921506 14.642257 10.708273 10.837706 43 H 14.480691 15.133464 14.920655 11.148911 10.987760 6 7 8 9 10 6 C 0.000000 7 N 1.368547 0.000000 8 C 2.412680 1.397481 0.000000 9 H 3.277115 2.041269 2.487745 0.000000 10 H 4.136379 3.404015 4.240894 2.480858 0.000000 11 H 3.561579 2.714777 3.145489 2.462843 1.764492 12 H 2.971037 2.752517 3.804554 3.042962 1.758768 13 H 3.053300 2.610224 3.660776 2.225948 3.411631 14 C 2.357733 2.672971 2.308824 4.546365 5.924446 15 O 3.492401 2.247255 1.201189 2.264303 4.173688 16 N 3.560212 4.014565 3.540787 5.866588 7.237051 17 O 2.352795 3.606333 4.142748 5.601868 6.330779 18 H 4.366572 4.593716 3.840101 6.280329 7.794190 19 C 4.057095 4.871151 4.703540 6.844638 8.007251 20 C 3.575674 4.690657 4.924321 6.712746 7.596143 21 C 4.703832 5.926515 6.276307 7.929990 8.644214 22 C 5.448742 6.229954 5.943092 8.172369 9.380292 23 C 5.927614 7.066920 7.232368 9.082308 9.912186 24 C 6.254960 7.213343 7.108086 9.205860 10.257415 25 O 6.130935 6.671116 6.103255 8.486231 9.877431 26 H 7.313494 8.238062 8.059168 10.214982 11.306761 27 C 7.533694 8.071059 7.453821 9.864769 11.252826 28 C 8.282125 8.827611 8.233098 10.563473 12.137927 29 H 7.922038 8.306891 7.535308 10.001994 11.421930 30 H 7.888704 8.542274 8.030606 10.418023 11.618017 31 N 9.704420 10.246569 9.614690 11.974122 13.535424 32 H 8.073943 8.745606 8.306285 10.533295 12.067711 33 H 8.176215 8.586688 7.895895 10.196696 11.940622 34 H 10.175264 10.610787 9.865592 12.265447 13.875565 35 H 1.070797 2.084936 3.358216 3.582399 3.958709 36 H 4.807407 6.127326 6.693616 8.069876 8.562454 37 H 6.823743 8.019000 8.258724 10.026549 10.757955 38 C 10.365070 11.035474 10.512185 12.858203 14.265667 39 N 9.886574 10.686234 10.308503 12.591588 13.848236 40 N 11.708001 12.339065 11.755490 14.132989 15.562240 41 H 10.659253 11.516261 11.192840 13.452123 14.624759 42 H 12.131520 12.699629 12.061488 14.426535 15.978759 43 H 12.310723 13.014128 12.497847 14.855815 16.204845 11 12 13 14 15 11 H 0.000000 12 H 1.766596 0.000000 13 H 4.021478 3.529691 0.000000 14 C 4.792278 4.870373 4.897219 0.000000 15 O 3.090034 4.201588 4.003881 3.414124 0.000000 16 N 6.032132 6.101009 6.147613 1.342522 4.537778 17 O 5.613549 4.869639 5.109775 2.458074 5.341768 18 H 6.486054 6.780535 6.774293 2.017858 4.652461 19 C 6.922208 6.679215 6.776231 2.395021 5.791520 20 C 6.726446 6.138284 6.313025 2.789528 6.104820 21 C 7.883476 7.102094 7.306141 4.172545 7.465420 22 C 8.236449 8.042290 8.114733 3.659963 6.962880 23 C 9.041048 8.379806 8.545576 4.986803 8.387346 24 C 9.213935 8.810084 8.917894 4.800133 8.186076 25 O 8.601662 8.671810 8.687691 4.000905 6.969440 26 H 10.223717 9.863462 9.951214 5.758525 9.100388 27 C 9.930240 10.032165 10.089926 5.399031 8.262575 28 C 10.925324 10.977974 10.593072 6.214044 9.032578 29 H 10.000115 10.282026 10.449491 5.667810 8.222031 30 H 10.290287 10.285928 10.597861 5.887705 8.897257 31 N 12.277718 12.358949 12.039440 7.615039 10.375774 32 H 10.968206 10.856513 10.340398 6.198386 9.194370 33 H 10.748043 10.908401 10.276251 6.054746 8.608046 34 H 12.549891 12.761986 12.483952 7.985131 10.537148 35 H 3.785469 2.697610 2.851276 3.362061 4.328641 36 H 7.981706 6.981587 7.235933 4.787078 7.894195 37 H 9.954382 9.185694 9.367423 6.037474 9.424837 38 C 13.021208 12.976306 12.830895 8.391581 11.347516 39 N 12.664941 12.465927 12.436263 8.085043 11.235454 40 N 14.272682 14.287379 14.168552 9.682373 12.541459 41 H 13.457158 13.191128 13.243863 8.941603 12.144241 42 H 14.701633 14.773431 14.464898 10.063029 12.798601 43 H 14.936711 14.870336 14.819743 10.365426 13.326568 16 17 18 19 20 16 N 0.000000 17 O 2.773274 0.000000 18 H 0.995320 3.768487 0.000000 19 C 1.400541 2.385176 2.081722 0.000000 20 C 2.404597 1.361626 3.301836 1.380464 0.000000 21 C 3.678557 2.355082 4.479723 2.404557 1.383186 22 C 2.426099 3.650515 2.623787 1.392588 2.398203 23 C 4.158048 3.612159 4.737218 2.757583 2.378350 24 C 3.689517 4.131589 3.999982 2.405673 2.770175 25 O 2.659708 4.690098 2.321827 2.305301 3.584056 26 H 4.566740 5.204373 4.713295 3.384829 3.843068 27 C 4.058860 5.994545 3.622788 3.625423 4.794683 28 C 4.916184 6.721816 4.498578 4.429397 5.500705 29 H 4.373990 6.611219 3.736211 4.244801 5.513263 30 H 4.560848 6.148806 4.278942 3.894511 4.881711 31 N 6.300874 8.088605 5.834341 5.792768 6.826108 32 H 4.946977 6.353494 4.729413 4.228718 5.097271 33 H 4.834751 6.863513 4.300088 4.608113 5.760730 34 H 6.683210 8.701196 6.091019 6.348917 7.482661 35 H 4.468944 2.630674 5.337389 4.738738 3.979201 36 H 4.527357 2.562267 5.400806 3.367684 2.123811 37 H 5.232542 4.478259 5.797109 3.832068 3.353609 38 C 7.061869 8.535543 6.719509 6.337873 7.204607 39 N 6.782456 7.888296 6.611064 5.853169 6.529989 40 N 8.346002 9.905050 7.933621 7.683047 8.575328 41 H 7.655267 8.575913 7.532287 6.652996 7.214833 42 H 8.741835 10.420535 8.268772 8.169106 9.114985 43 H 9.031507 10.399716 8.688746 8.261727 9.048709 21 22 23 24 25 21 C 0.000000 22 C 2.782049 0.000000 23 C 1.380068 2.391362 0.000000 24 C 2.414919 1.384752 1.389055 0.000000 25 O 4.130368 1.353347 3.671020 2.437435 0.000000 26 H 3.380746 2.144600 2.136949 1.073048 2.734618 27 C 5.072330 2.405392 4.277869 2.894193 1.411007 28 C 5.642595 3.203109 4.736248 3.415322 2.420755 29 H 5.946269 3.214401 5.251408 3.889745 1.991567 30 H 4.928454 2.588412 3.972304 2.647743 2.060177 31 N 6.832321 4.495575 5.772203 4.480247 3.710665 32 H 5.050999 3.005195 4.078773 2.898534 2.681140 33 H 6.095427 3.599723 5.366721 4.092387 2.661978 34 H 7.608138 5.108742 6.606113 5.267738 4.126916 35 H 4.881856 6.110428 6.205224 6.742495 6.934909 36 H 1.073374 3.855212 2.151819 3.396956 5.202324 37 H 2.126632 3.361165 1.074495 2.128962 4.555508 38 C 6.963254 4.958667 5.738982 4.575827 4.442035 39 N 6.094640 4.472760 4.789269 3.782919 4.296907 40 N 8.323667 6.305647 7.075815 5.935667 5.696662 41 H 6.633783 5.292884 5.276418 4.444917 5.224609 42 H 8.933065 6.823634 7.724866 6.555974 6.119739 43 H 8.659329 6.870397 7.349632 6.326337 6.402942 26 27 28 29 30 26 H 0.000000 27 C 2.634023 0.000000 28 C 2.941124 1.526811 0.000000 29 H 3.672107 1.082710 2.152627 0.000000 30 H 2.169690 1.079436 2.164989 1.753513 0.000000 31 N 3.741194 2.481772 1.447238 2.768908 2.736318 32 H 2.394604 2.155375 1.078840 3.045830 2.535290 33 H 3.818425 2.142025 1.083564 2.453068 3.046188 34 H 4.587557 2.859578 2.088109 2.758641 3.210443 35 H 7.814363 8.320482 9.036860 8.784603 8.599719 36 H 4.278840 6.132455 6.661955 7.012662 5.941040 37 H 2.445240 4.939032 5.253641 5.948364 4.483947 38 C 3.621609 3.173805 2.452701 3.599249 2.938470 39 N 2.734348 3.226997 2.776193 3.920609 2.700011 40 N 4.958413 4.351713 3.651570 4.541471 4.106853 41 H 3.371897 4.171020 3.772604 4.823706 3.522805 42 H 5.625104 4.803556 3.885870 4.915620 4.756131 43 H 5.289498 5.087583 4.449232 5.357071 4.685631 31 32 33 34 35 31 N 0.000000 32 H 2.058135 0.000000 33 H 2.059500 1.746292 0.000000 34 H 0.996333 2.927526 2.364556 0.000000 35 H 10.453870 8.735223 8.987498 10.985243 0.000000 36 H 7.820957 6.008765 7.118309 8.626145 4.745782 37 H 6.106270 4.497502 5.984933 6.999575 6.994044 38 C 1.373500 2.645779 3.312352 2.008474 11.034206 39 N 2.299595 2.580668 3.800305 3.112822 10.464999 40 N 2.289867 3.958040 4.341498 2.405725 12.397082 41 H 3.154486 3.525976 4.781349 3.875239 11.184666 42 H 2.455171 4.238692 4.358411 2.365208 12.850843 43 H 3.177366 4.599238 5.216373 3.393747 12.947370 36 37 38 39 40 36 H 0.000000 37 H 2.480521 0.000000 38 C 7.876645 5.846287 0.000000 39 N 6.935404 4.753662 1.264239 0.000000 40 N 9.222498 7.115085 1.387190 2.369624 0.000000 41 H 7.386978 5.050971 1.885593 1.001983 2.478774 42 H 9.849019 7.807867 2.020710 3.140905 0.998136 43 H 9.493675 7.246889 2.018493 2.566755 0.996750 41 42 43 41 H 0.000000 42 H 3.326439 0.000000 43 H 2.265822 1.654058 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.913269 -0.340240 -0.276320 2 6 0 -6.553935 -0.007982 1.056617 3 8 0 -6.272072 0.651469 -1.185395 4 7 0 -2.486212 -1.697214 0.130344 5 6 0 -2.393363 0.697987 -0.013761 6 6 0 -3.713396 0.737799 -0.163336 7 7 0 -4.447915 -0.416852 -0.176942 8 6 0 -3.849181 -1.664020 0.020648 9 1 0 -6.229988 -1.313255 -0.609903 10 1 0 -7.631649 0.014893 0.947668 11 1 0 -6.288153 -0.759826 1.789249 12 1 0 -6.224486 0.964050 1.408382 13 1 0 -6.071469 0.362618 -2.066325 14 6 0 -1.798418 -0.608039 0.120366 15 8 0 -4.536228 -2.647436 0.081621 16 7 0 -0.461416 -0.656276 0.232001 17 8 0 -1.643411 1.842663 0.010107 18 1 0 -0.021899 -1.545795 0.311007 19 6 0 0.322987 0.502426 0.171685 20 6 0 -0.286802 1.735553 0.056635 21 6 0 0.462611 2.896680 -0.001375 22 6 0 1.712107 0.421564 0.227441 23 6 0 1.838328 2.803433 0.056033 24 6 0 2.476453 1.574729 0.168098 25 8 0 2.189831 -0.839821 0.338054 26 1 0 3.548121 1.529494 0.198304 27 6 0 3.561469 -1.078513 0.567349 28 6 0 4.331175 -1.142267 -0.749709 29 1 0 3.603676 -2.037806 1.067585 30 1 0 3.977834 -0.332076 1.226631 31 7 0 5.743748 -1.400658 -0.569786 32 1 0 4.223746 -0.217057 -1.294082 33 1 0 3.919824 -1.935323 -1.362866 34 1 0 5.989488 -2.324006 -0.287439 35 1 0 -4.249679 1.655313 -0.294378 36 1 0 -0.041685 3.840099 -0.089570 37 1 0 2.432762 3.697283 0.008929 38 6 0 6.587421 -0.413778 -0.121696 39 7 0 6.169896 0.760534 0.090354 40 7 0 7.880010 -0.879645 0.069293 41 1 0 6.914873 1.389581 0.321174 42 1 0 8.194849 -1.534526 -0.615020 43 1 0 8.556972 -0.169877 0.246669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6635335 0.0794445 0.0724847 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.1929189803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000228 -0.000046 -0.000022 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -1204.64803425 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0014 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 -0.000008388 -0.000003409 0.000013065 2 6 0.000005631 0.000005528 0.000009480 3 8 0.000012838 0.000012451 -0.000011791 4 7 -0.000094530 0.000038395 0.000007585 5 6 -0.000015306 -0.000092398 0.000049764 6 6 -0.000097813 0.000060191 0.000026848 7 7 0.000065536 0.000036043 -0.000049623 8 6 -0.000024073 -0.000118091 0.000014911 9 1 0.000011075 -0.000013801 -0.000014248 10 1 -0.000000734 0.000000617 -0.000003461 11 1 -0.000006796 -0.000003984 -0.000005773 12 1 -0.000000593 0.000006877 0.000000151 13 1 0.000011259 -0.000000878 0.000011830 14 6 0.000142378 0.000044466 -0.000046672 15 8 -0.000010676 0.000013576 0.000005256 16 7 0.000028509 -0.000005213 0.000070627 17 8 0.000000030 0.000014889 -0.000060445 18 1 -0.000009957 0.000029301 -0.000028842 19 6 -0.000041726 -0.000016647 -0.000020415 20 6 0.000000720 -0.000018094 0.000023516 21 6 -0.000003316 -0.000001702 0.000004066 22 6 0.000051535 0.000051168 0.000026729 23 6 0.000031504 0.000030991 -0.000035178 24 6 -0.000042646 -0.000036798 0.000016249 25 8 0.000014077 -0.000114017 0.000000935 26 1 0.000007391 0.000006519 -0.000000218 27 6 -0.000027556 0.000135163 -0.000049032 28 6 0.000028588 -0.000040709 0.000024067 29 1 -0.000000343 -0.000031489 0.000000344 30 1 -0.000015217 -0.000017945 0.000022008 31 7 -0.000041005 0.000028814 0.000021295 32 1 0.000003333 0.000010467 -0.000006957 33 1 -0.000008241 0.000003433 -0.000004448 34 1 0.000009850 -0.000019126 -0.000005002 35 1 0.000020138 -0.000002011 0.000003601 36 1 -0.000002742 0.000003951 0.000003725 37 1 -0.000006299 -0.000004747 0.000005488 38 6 0.000024458 0.000114823 -0.000063534 39 7 -0.000013020 -0.000024873 0.000011387 40 7 -0.000002312 -0.000109179 0.000025302 41 1 0.000001837 0.000007259 0.000010171 42 1 -0.000001973 0.000020275 0.000021564 43 1 0.000004575 -0.000000083 -0.000024325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142378 RMS 0.000038326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091191 RMS 0.000017706 Search for a local minimum. Step number 49 out of a maximum of 233 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -9.14D-07 DEPred=-7.70D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.27D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 0 0 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00041 0.00235 0.00270 0.00305 0.00446 Eigenvalues --- 0.00555 0.00749 0.00798 0.01011 0.01026 Eigenvalues --- 0.01300 0.01347 0.01462 0.01470 0.01599 Eigenvalues --- 0.01842 0.01862 0.01949 0.02099 0.02141 Eigenvalues --- 0.02285 0.02324 0.02354 0.02563 0.02658 Eigenvalues --- 0.02761 0.02887 0.03171 0.03356 0.04216 Eigenvalues --- 0.04678 0.04982 0.05374 0.05477 0.05559 Eigenvalues --- 0.05684 0.05751 0.06162 0.06637 0.08385 Eigenvalues --- 0.08660 0.09729 0.12038 0.13597 0.14220 Eigenvalues --- 0.14449 0.15291 0.15401 0.15801 0.15876 Eigenvalues --- 0.15948 0.16006 0.16037 0.16106 0.16183 Eigenvalues --- 0.16252 0.16293 0.16983 0.19627 0.20821 Eigenvalues --- 0.21963 0.22450 0.22807 0.22976 0.23621 Eigenvalues --- 0.23864 0.23958 0.24756 0.24920 0.25017 Eigenvalues --- 0.25191 0.25472 0.25812 0.26199 0.27246 Eigenvalues --- 0.28209 0.29075 0.30132 0.31176 0.32473 Eigenvalues --- 0.33532 0.33593 0.33614 0.33778 0.33827 Eigenvalues --- 0.33945 0.34125 0.34866 0.35010 0.35518 Eigenvalues --- 0.37295 0.37408 0.38362 0.38733 0.38885 Eigenvalues --- 0.38950 0.38952 0.39507 0.40022 0.41510 Eigenvalues --- 0.42051 0.42223 0.43146 0.43708 0.44031 Eigenvalues --- 0.44407 0.45369 0.47003 0.47562 0.48685 Eigenvalues --- 0.49217 0.50005 0.52309 0.52694 0.56647 Eigenvalues --- 0.56758 0.57569 0.57618 0.58531 0.61950 Eigenvalues --- 0.69456 0.76185 0.86051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.17356928D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61177 -0.27030 -1.42366 1.12056 0.11258 RFO-DIIS coefs: -0.05836 -0.09260 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00515787 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000935 Iteration 3 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 2.86440 -0.00000 0.00003 -0.00003 -0.00000 2.86439 R2 2.63116 -0.00002 -0.00003 -0.00003 -0.00006 2.63110 R3 2.77925 0.00001 -0.00009 0.00007 -0.00002 2.77923 R4 2.03385 0.00002 0.00001 0.00003 0.00004 2.03389 R5 2.04742 -0.00000 -0.00001 0.00001 -0.00000 2.04742 R6 2.04637 -0.00001 0.00000 -0.00002 -0.00001 2.04636 R7 2.05026 0.00000 0.00001 -0.00000 0.00001 2.05027 R8 1.79247 -0.00001 -0.00004 0.00001 -0.00003 1.79244 R9 2.58473 0.00004 0.00009 0.00005 0.00013 2.58486 R10 2.43435 -0.00009 -0.00011 -0.00004 -0.00016 2.43419 R11 2.51159 -0.00004 -0.00009 -0.00002 -0.00010 2.51149 R12 2.72386 0.00007 0.00022 0.00004 0.00027 2.72413 R13 2.58643 -0.00000 -0.00002 -0.00000 -0.00001 2.58642 R14 2.58618 0.00006 0.00016 0.00005 0.00022 2.58639 R15 2.02351 -0.00001 -0.00000 -0.00002 -0.00002 2.02349 R16 2.64086 -0.00008 -0.00015 -0.00008 -0.00023 2.64063 R17 2.26992 -0.00001 -0.00001 -0.00000 -0.00001 2.26991 R18 2.53700 0.00001 -0.00005 0.00006 0.00000 2.53700 R19 1.88088 0.00003 0.00004 0.00001 0.00005 1.88094 R20 2.64664 0.00002 0.00003 0.00003 0.00005 2.64669 R21 2.57310 -0.00001 -0.00012 0.00003 -0.00008 2.57302 R22 2.60870 -0.00001 -0.00000 0.00001 0.00000 2.60870 R23 2.63161 -0.00000 -0.00004 0.00001 -0.00003 2.63158 R24 2.61384 0.00000 0.00000 0.00001 0.00001 2.61385 R25 2.60795 0.00001 0.00004 -0.00000 0.00003 2.60798 R26 2.02838 0.00000 0.00001 -0.00000 0.00000 2.02838 R27 2.61680 0.00001 0.00002 0.00003 0.00005 2.61685 R28 2.55745 -0.00003 -0.00008 0.00001 -0.00007 2.55739 R29 2.62493 -0.00004 -0.00009 -0.00000 -0.00009 2.62484 R30 2.03050 0.00001 0.00002 0.00000 0.00002 2.03052 R31 2.02777 0.00000 0.00001 -0.00000 0.00001 2.02778 R32 2.66642 0.00009 0.00033 0.00001 0.00034 2.66675 R33 2.88525 -0.00001 -0.00012 -0.00000 -0.00012 2.88513 R34 2.04603 -0.00002 -0.00006 0.00001 -0.00005 2.04598 R35 2.03984 0.00002 0.00002 -0.00000 0.00002 2.03986 R36 2.73488 0.00002 0.00005 0.00003 0.00008 2.73497 R37 2.03871 -0.00001 -0.00001 -0.00001 -0.00003 2.03868 R38 2.04764 -0.00000 -0.00001 -0.00001 -0.00001 2.04762 R39 1.88280 -0.00000 0.00001 -0.00001 0.00000 1.88280 R40 2.59554 -0.00002 -0.00002 0.00003 0.00001 2.59554 R41 2.38907 0.00003 0.00001 0.00004 0.00005 2.38912 R42 2.62141 -0.00009 -0.00017 -0.00010 -0.00027 2.62114 R43 1.89347 0.00001 0.00000 0.00002 0.00002 1.89349 R44 1.88620 -0.00002 -0.00002 -0.00001 -0.00003 1.88617 R45 1.88358 -0.00001 -0.00002 0.00000 -0.00002 1.88357 A1 1.88505 0.00001 0.00008 -0.00007 0.00001 1.88506 A2 1.95317 -0.00003 -0.00017 0.00001 -0.00016 1.95301 A3 1.92447 0.00000 0.00003 -0.00002 0.00001 1.92448 A4 1.91556 0.00001 0.00004 0.00003 0.00007 1.91563 A5 1.94521 -0.00001 -0.00006 0.00001 -0.00006 1.94515 A6 1.84113 0.00001 0.00008 0.00004 0.00012 1.84125 A7 1.91413 -0.00000 0.00006 -0.00002 0.00004 1.91417 A8 1.91667 -0.00001 -0.00008 -0.00001 -0.00009 1.91658 A9 1.93174 0.00000 0.00006 -0.00002 0.00004 1.93178 A10 1.90374 0.00000 0.00000 0.00002 0.00002 1.90376 A11 1.89202 0.00000 0.00004 0.00002 0.00006 1.89208 A12 1.90514 0.00000 -0.00008 0.00002 -0.00006 1.90508 A13 1.91237 -0.00001 -0.00005 -0.00005 -0.00010 1.91227 A14 2.10703 0.00000 0.00008 -0.00003 0.00006 2.10709 A15 2.03483 0.00000 -0.00000 0.00001 0.00000 2.03483 A16 2.11896 0.00001 -0.00008 0.00002 -0.00008 2.11888 A17 2.12940 -0.00001 0.00008 -0.00003 0.00008 2.12948 A18 2.10471 -0.00001 0.00002 -0.00002 0.00001 2.10472 A19 2.13750 0.00002 0.00012 0.00003 0.00014 2.13764 A20 2.04083 -0.00001 -0.00015 -0.00001 -0.00016 2.04067 A21 2.08458 0.00002 -0.00014 0.00008 -0.00006 2.08453 A22 2.07478 -0.00003 0.00008 -0.00008 0.00000 2.07478 A23 2.11952 0.00000 0.00001 0.00000 0.00002 2.11954 A24 2.04871 0.00001 0.00001 0.00004 0.00005 2.04876 A25 2.14840 -0.00002 -0.00013 -0.00001 -0.00014 2.14827 A26 2.08606 0.00001 0.00012 -0.00003 0.00009 2.08615 A27 2.14890 -0.00000 -0.00006 0.00001 -0.00005 2.14885 A28 2.09520 0.00002 0.00009 0.00000 0.00008 2.09529 A29 2.03907 -0.00002 -0.00003 -0.00001 -0.00003 2.03904 A30 2.06972 0.00002 0.00017 -0.00002 0.00020 2.06992 A31 2.12288 0.00000 0.00003 0.00001 0.00011 2.12298 A32 2.08919 -0.00002 -0.00022 -0.00002 -0.00018 2.08900 A33 2.07228 0.00002 0.00015 0.00006 0.00027 2.07255 A34 2.08888 0.00002 0.00006 0.00000 0.00008 2.08896 A35 2.10472 -0.00003 -0.00012 -0.00001 -0.00015 2.10457 A36 2.08959 0.00001 0.00006 0.00001 0.00007 2.08966 A37 2.10972 -0.00001 0.00005 -0.00003 0.00005 2.10978 A38 2.06274 0.00002 0.00003 0.00003 0.00004 2.06277 A39 2.11067 -0.00001 -0.00008 0.00001 -0.00008 2.11059 A40 2.07331 -0.00000 0.00002 -0.00001 0.00002 2.07333 A41 2.07913 0.00001 0.00004 0.00001 0.00004 2.07917 A42 2.13075 -0.00000 -0.00005 -0.00000 -0.00006 2.13069 A43 2.09500 -0.00001 0.00001 -0.00003 -0.00002 2.09499 A44 1.99271 -0.00001 -0.00003 -0.00000 -0.00003 1.99268 A45 2.19547 0.00001 0.00002 0.00003 0.00005 2.19551 A46 2.11890 0.00001 0.00004 -0.00000 0.00004 2.11894 A47 2.08684 -0.00001 -0.00012 0.00002 -0.00010 2.08674 A48 2.07743 0.00000 0.00008 -0.00002 0.00006 2.07749 A49 2.07889 -0.00000 -0.00005 0.00002 -0.00003 2.07886 A50 2.11175 -0.00001 -0.00008 0.00002 -0.00006 2.11169 A51 2.09251 0.00001 0.00013 -0.00004 0.00009 2.09260 A52 2.11075 -0.00000 -0.00025 0.00015 -0.00010 2.11065 A53 1.93579 0.00002 -0.00012 0.00005 -0.00007 1.93572 A54 1.83678 -0.00002 -0.00018 0.00004 -0.00014 1.83664 A55 1.93610 -0.00002 -0.00020 -0.00000 -0.00020 1.93590 A56 1.91974 0.00000 0.00015 -0.00001 0.00014 1.91987 A57 1.94044 0.00001 0.00014 -0.00005 0.00008 1.94052 A58 1.89174 0.00001 0.00020 -0.00001 0.00019 1.89193 A59 1.97389 -0.00000 -0.00007 0.00001 -0.00006 1.97383 A60 1.92758 0.00001 0.00005 0.00002 0.00008 1.92765 A61 1.90425 0.00001 0.00013 -0.00005 0.00007 1.90433 A62 1.88919 -0.00000 -0.00009 0.00006 -0.00003 1.88916 A63 1.88621 -0.00000 0.00000 -0.00005 -0.00005 1.88616 A64 1.88004 -0.00000 -0.00001 0.00001 -0.00001 1.88003 A65 2.02799 -0.00003 -0.00021 -0.00002 -0.00022 2.02777 A66 2.10809 0.00002 -0.00010 0.00009 -0.00001 2.10808 A67 2.00637 0.00001 0.00002 0.00010 0.00012 2.00648 A68 2.11679 -0.00002 -0.00014 0.00005 -0.00008 2.11671 A69 1.95625 0.00003 0.00010 0.00006 0.00016 1.95641 A70 2.21004 -0.00001 0.00004 -0.00012 -0.00008 2.20996 A71 1.95653 -0.00000 -0.00003 0.00005 0.00003 1.95655 A72 2.00409 0.00003 0.00019 0.00005 0.00024 2.00434 A73 2.00227 0.00001 0.00005 0.00005 0.00010 2.00237 A74 1.95517 -0.00002 -0.00010 -0.00003 -0.00012 1.95504 D1 1.05579 -0.00000 -0.00064 0.00023 -0.00041 1.05538 D2 -3.13558 -0.00000 -0.00066 0.00023 -0.00042 -3.13600 D3 -1.03093 -0.00001 -0.00077 0.00024 -0.00053 -1.03146 D4 -3.11704 0.00000 -0.00065 0.00024 -0.00041 -3.11745 D5 -1.02523 0.00000 -0.00066 0.00024 -0.00042 -1.02565 D6 1.07942 -0.00000 -0.00077 0.00024 -0.00053 1.07889 D7 -1.07352 0.00000 -0.00063 0.00028 -0.00035 -1.07387 D8 1.01829 0.00000 -0.00064 0.00028 -0.00036 1.01792 D9 3.12294 -0.00000 -0.00076 0.00029 -0.00047 3.12247 D10 -2.89649 -0.00000 0.00003 0.00038 0.00041 -2.89608 D11 1.25307 0.00002 0.00017 0.00038 0.00055 1.25362 D12 -0.78000 0.00000 0.00008 0.00031 0.00039 -0.77961 D13 -1.38380 0.00000 0.00046 -0.00001 0.00045 -1.38335 D14 1.65977 -0.00001 -0.00005 0.00005 -0.00000 1.65976 D15 0.70877 0.00001 0.00048 -0.00007 0.00041 0.70918 D16 -2.53085 -0.00000 -0.00003 -0.00001 -0.00004 -2.53089 D17 2.80635 0.00000 0.00048 -0.00002 0.00045 2.80680 D18 -0.43327 -0.00000 -0.00004 0.00004 -0.00000 -0.43327 D19 0.06146 -0.00001 -0.00052 -0.00018 -0.00070 0.06076 D20 -3.08501 0.00001 -0.00017 -0.00012 -0.00029 -3.08530 D21 -0.00820 -0.00001 -0.00052 -0.00015 -0.00067 -0.00887 D22 3.13893 -0.00000 -0.00089 0.00005 -0.00085 3.13809 D23 0.00731 -0.00001 -0.00068 -0.00022 -0.00090 0.00641 D24 -3.11567 -0.00001 -0.00026 -0.00016 -0.00042 -3.11609 D25 -3.13484 -0.00001 -0.00174 -0.00023 -0.00196 -3.13680 D26 0.02537 -0.00001 -0.00132 -0.00017 -0.00148 0.02388 D27 -0.02800 0.00002 0.00114 0.00036 0.00150 -0.02650 D28 3.10822 0.00001 0.00150 0.00017 0.00167 3.10990 D29 3.11416 0.00002 0.00221 0.00036 0.00257 3.11673 D30 -0.03281 0.00001 0.00257 0.00018 0.00275 -0.03007 D31 -3.04948 -0.00001 -0.00546 -0.00012 -0.00558 -3.05506 D32 0.09153 -0.00001 -0.00658 -0.00013 -0.00671 0.08482 D33 3.08844 -0.00001 -0.00085 -0.00004 -0.00089 3.08756 D34 0.04747 -0.00000 -0.00032 -0.00010 -0.00042 0.04705 D35 -0.07076 -0.00001 -0.00124 -0.00010 -0.00134 -0.07210 D36 -3.11174 -0.00000 -0.00072 -0.00016 -0.00087 -3.11261 D37 -3.12352 0.00002 0.00149 0.00025 0.00174 -3.12178 D38 0.02277 0.00000 0.00116 0.00018 0.00134 0.02412 D39 -0.08199 0.00001 0.00096 0.00031 0.00127 -0.08072 D40 3.06430 -0.00000 0.00063 0.00025 0.00088 3.06517 D41 0.01202 0.00000 -0.00034 0.00007 -0.00027 0.01175 D42 3.09654 -0.00001 0.00273 -0.00036 0.00237 3.09890 D43 -3.12437 0.00001 -0.00069 0.00025 -0.00044 -3.12481 D44 -0.03986 -0.00001 0.00238 -0.00018 0.00220 -0.03766 D45 0.05312 0.00001 -0.00326 0.00015 -0.00311 0.05001 D46 -3.08907 0.00001 -0.00347 0.00009 -0.00337 -3.09244 D47 3.13701 -0.00001 -0.00014 -0.00029 -0.00043 3.13658 D48 -0.00517 -0.00001 -0.00035 -0.00035 -0.00070 -0.00587 D49 -0.07795 0.00001 0.00566 0.00009 0.00575 -0.07219 D50 3.07446 0.00000 0.00494 0.00009 0.00503 3.07949 D51 0.00798 -0.00001 -0.00090 -0.00011 -0.00101 0.00698 D52 3.13847 -0.00000 -0.00016 -0.00010 -0.00026 3.13821 D53 -3.13302 -0.00000 -0.00070 -0.00004 -0.00074 -3.13376 D54 -0.00254 -0.00000 0.00004 -0.00004 0.00001 -0.00253 D55 -3.14054 -0.00000 0.00001 0.00009 0.00010 -3.14044 D56 0.00209 0.00001 0.00054 0.00008 0.00063 0.00271 D57 0.00046 -0.00000 -0.00020 0.00002 -0.00017 0.00029 D58 -3.14010 0.00001 0.00034 0.00002 0.00036 -3.13974 D59 3.13229 0.00001 0.00084 0.00002 0.00086 3.13316 D60 -0.00948 0.00000 0.00073 0.00002 0.00076 -0.00872 D61 0.00152 0.00000 0.00012 0.00002 0.00014 0.00166 D62 -3.14025 0.00000 0.00001 0.00002 0.00003 -3.14022 D63 0.00159 -0.00000 -0.00013 0.00001 -0.00012 0.00148 D64 3.13830 -0.00000 -0.00006 -0.00001 -0.00006 3.13823 D65 -3.13982 -0.00000 -0.00002 0.00001 -0.00001 -3.13982 D66 -0.00311 0.00000 0.00005 -0.00000 0.00005 -0.00306 D67 0.00255 0.00000 0.00018 0.00001 0.00019 0.00275 D68 -3.12911 0.00000 0.00004 0.00001 0.00005 -3.12906 D69 -3.14020 -0.00001 -0.00042 0.00001 -0.00040 -3.14061 D70 0.01132 -0.00001 -0.00056 0.00002 -0.00054 0.01078 D71 -3.00740 -0.00001 0.00124 -0.00017 0.00107 -3.00633 D72 0.13530 0.00001 0.00181 -0.00018 0.00163 0.13693 D73 -0.00362 0.00000 -0.00002 -0.00003 -0.00005 -0.00367 D74 3.12816 -0.00000 0.00012 -0.00003 0.00009 3.12825 D75 -3.14035 -0.00000 -0.00009 -0.00001 -0.00010 -3.14045 D76 -0.00857 -0.00000 0.00005 -0.00001 0.00003 -0.00854 D77 -1.52443 -0.00001 -0.00123 0.00014 -0.00109 -1.52552 D78 2.68336 -0.00001 -0.00124 0.00011 -0.00113 2.68223 D79 0.64103 0.00000 -0.00128 0.00010 -0.00118 0.63985 D80 -3.13026 0.00001 -0.00004 0.00031 0.00028 -3.12999 D81 1.03277 0.00001 0.00010 0.00021 0.00031 1.03308 D82 -1.03053 0.00000 0.00001 0.00022 0.00023 -1.03030 D83 -1.10558 -0.00001 -0.00024 0.00038 0.00015 -1.10543 D84 3.05745 -0.00001 -0.00010 0.00028 0.00018 3.05763 D85 0.99415 -0.00001 -0.00019 0.00029 0.00010 0.99425 D86 0.98994 0.00001 0.00020 0.00032 0.00053 0.99046 D87 -1.13022 0.00001 0.00034 0.00022 0.00056 -1.12966 D88 3.08967 0.00001 0.00025 0.00023 0.00048 3.09015 D89 1.25725 -0.00000 -0.00050 0.00025 -0.00026 1.25699 D90 -1.31162 -0.00001 0.00002 -0.00010 -0.00008 -1.31169 D91 -2.88429 0.00001 -0.00055 0.00033 -0.00022 -2.88452 D92 0.83002 -0.00000 -0.00003 -0.00002 -0.00005 0.82998 D93 -0.85274 -0.00000 -0.00062 0.00034 -0.00028 -0.85302 D94 2.86157 -0.00001 -0.00009 -0.00000 -0.00010 2.86148 D95 -0.05462 -0.00001 -0.00052 0.00013 -0.00039 -0.05501 D96 3.07190 -0.00001 -0.00040 -0.00014 -0.00054 3.07136 D97 -2.63011 -0.00000 0.00007 -0.00018 -0.00011 -2.63022 D98 0.49640 -0.00000 0.00019 -0.00044 -0.00025 0.49615 D99 -3.03794 -0.00001 -0.00014 -0.00031 -0.00045 -3.03839 D100 0.12106 -0.00001 -0.00027 -0.00001 -0.00028 0.12077 D101 0.66999 -0.00001 -0.00117 -0.00016 -0.00133 0.66867 D102 2.97209 -0.00001 -0.00106 -0.00009 -0.00116 2.97093 D103 -2.48766 -0.00001 -0.00105 -0.00043 -0.00148 -2.48914 D104 -0.18556 -0.00001 -0.00094 -0.00037 -0.00131 -0.18687 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.017874 0.001800 NO RMS Displacement 0.005158 0.001200 NO Predicted change in Energy=-1.940272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.395053 -6.821288 1.952953 2 6 0 6.844384 -6.982946 3.391541 3 8 0 5.456503 -7.813159 1.681161 4 7 0 6.039519 -3.253990 1.004646 5 6 0 3.975077 -4.050018 1.937871 6 6 0 4.512330 -5.255823 2.091788 7 7 0 5.803883 -5.497011 1.708443 8 6 0 6.614729 -4.479860 1.198003 9 1 0 7.239706 -6.886152 1.289066 10 1 0 7.295037 -7.959085 3.525418 11 1 0 7.572963 -6.220152 3.636407 12 1 0 6.000466 -6.899465 4.068272 13 1 0 5.321301 -7.874393 0.744330 14 6 0 4.816697 -3.039230 1.347918 15 8 0 7.766265 -4.710926 0.946183 16 7 0 4.266955 -1.829615 1.155611 17 8 0 2.687148 -3.789002 2.320463 18 1 0 4.820099 -1.116063 0.736572 19 6 0 2.926263 -1.573616 1.469610 20 6 0 2.157504 -2.565203 2.045328 21 6 0 0.832006 -2.339029 2.369549 22 6 0 2.362546 -0.327596 1.207100 23 6 0 0.285215 -1.099726 2.105390 24 6 0 1.036141 -0.086412 1.523460 25 8 0 3.214769 0.557930 0.640519 26 1 0 0.583029 0.864214 1.317440 27 6 0 2.845293 1.908217 0.462598 28 6 0 2.116773 2.103400 -0.864849 29 1 0 3.776903 2.459840 0.458335 30 1 0 2.246939 2.256417 1.290809 31 7 0 1.728977 3.477295 -1.102867 32 1 0 1.229439 1.490892 -0.901379 33 1 0 2.765817 1.792247 -1.674800 34 1 0 2.466454 4.110800 -1.320769 35 1 0 3.965042 -6.081515 2.498352 36 1 0 0.261331 -3.130190 2.817353 37 1 0 -0.744165 -0.911554 2.349373 38 6 0 0.665562 4.033396 -0.434728 39 7 0 -0.040317 3.349426 0.360440 40 7 0 0.508577 5.379060 -0.732121 41 1 0 -0.832082 3.862302 0.698161 42 1 0 0.683725 5.621217 -1.684446 43 1 0 -0.335857 5.785367 -0.392504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515772 0.000000 3 O 1.392320 2.353904 0.000000 4 N 3.708275 4.500021 4.645815 0.000000 5 C 3.679192 4.352947 4.052376 2.401351 0.000000 6 C 2.452469 3.179746 2.756818 2.742538 1.329021 7 N 1.470707 2.474564 2.342213 2.362624 2.343279 8 C 2.469918 3.336134 3.561715 1.367849 2.774875 9 H 1.076286 2.141507 2.047656 3.835876 4.372917 10 H 2.139438 1.083447 2.608215 5.483478 5.368728 11 H 2.140760 1.082886 3.292425 4.251556 4.532030 12 H 2.153226 1.084957 2.613241 4.762018 4.093917 13 H 1.929441 3.181538 0.948516 4.683131 4.226429 14 C 4.142613 4.882704 4.828126 1.288119 1.441548 15 O 2.710615 3.462906 3.936882 2.260029 3.974085 16 N 5.484648 6.180562 6.123236 2.278951 2.372195 17 O 4.803997 5.350803 4.926649 3.640879 1.368674 18 H 6.042323 6.750327 6.793258 2.475799 3.281048 19 C 6.309056 6.950276 6.736376 3.568222 2.729806 20 C 6.006631 6.579938 6.209432 4.077681 2.349424 21 C 7.156235 7.665449 7.199024 5.460614 3.604542 22 C 7.680199 8.315789 8.113628 4.703711 4.121979 23 C 8.371955 8.904446 8.484831 6.242155 4.727300 24 C 8.617480 9.208018 8.903206 5.944452 4.951692 25 O 8.141839 8.809485 8.728312 4.758417 4.847099 26 H 9.656627 10.251067 9.958908 6.843298 6.003382 27 C 9.540766 10.179598 10.139450 6.094692 6.241266 28 C 10.290469 11.091837 10.769127 6.898157 7.012352 29 H 9.758481 10.352746 10.480977 6.169744 6.678814 30 H 10.002501 10.531638 10.575918 6.695531 6.570865 31 N 11.712008 12.481335 12.211454 8.266352 8.423271 32 H 10.194269 11.034614 10.540538 7.020236 6.804524 33 H 10.026213 10.922753 10.524547 6.584912 6.974651 34 H 12.069039 12.823546 12.654358 8.509670 8.915919 35 H 2.598014 3.146581 2.427106 3.811759 2.107420 36 H 7.210683 7.649183 7.085968 6.057119 3.925746 37 H 9.276343 9.774148 9.301985 7.301620 5.682476 38 C 12.504090 13.197650 12.952643 9.168272 9.051171 39 N 12.140573 12.780633 12.512499 8.999139 8.565246 40 N 13.809734 14.490212 14.294774 10.398906 10.394854 41 H 12.959363 13.557353 13.297706 9.897194 9.340796 42 H 14.165659 14.919259 14.648863 10.709111 10.839141 43 H 14.482198 15.129595 14.925529 11.149323 10.988611 6 7 8 9 10 6 C 0.000000 7 N 1.368661 0.000000 8 C 2.412686 1.397361 0.000000 9 H 3.277333 2.041367 2.487796 0.000000 10 H 4.135986 3.403931 4.240836 2.481032 0.000000 11 H 3.561355 2.714705 3.145257 2.462646 1.764497 12 H 2.970285 2.752147 3.803978 3.043005 1.758806 13 H 3.054011 2.610430 3.660824 2.225676 3.411342 14 C 2.357810 2.673050 2.308854 4.546783 5.923567 15 O 3.492480 2.247201 1.201183 2.264164 4.174332 16 N 3.560272 4.014668 3.540852 5.867165 7.235721 17 O 2.352689 3.606369 4.142837 5.601955 6.330414 18 H 4.366801 4.594025 3.840410 6.281216 7.792941 19 C 4.057260 4.871423 4.703701 6.845540 8.005419 20 C 3.575863 4.690956 4.924503 6.713517 7.594661 21 C 4.704213 5.927012 6.276588 7.931102 8.642443 22 C 5.449006 6.230329 5.943268 8.173620 9.377830 23 C 5.928054 7.067487 7.232662 9.083724 9.909838 24 C 6.255373 7.213886 7.108372 9.207367 10.254784 25 O 6.131033 6.671302 6.103264 8.487348 9.874754 26 H 7.313951 8.238651 8.059454 10.216669 11.303841 27 C 7.533707 8.071107 7.453656 9.865841 11.249210 28 C 8.284839 8.830790 8.235671 10.568624 12.138470 29 H 7.920889 8.305594 7.533910 10.001434 11.416579 30 H 7.887161 8.540603 8.028924 10.417019 11.611772 31 N 9.706710 10.249218 9.616698 11.978752 13.534874 32 H 8.078031 8.750285 8.310152 10.540219 12.070214 33 H 8.180024 8.591243 7.899775 10.203666 11.943391 34 H 10.176678 10.612473 9.866703 12.268990 13.873819 35 H 1.070787 2.084931 3.358131 3.582350 3.958408 36 H 4.807885 6.127920 6.693995 8.070974 8.561110 37 H 6.824204 8.019609 8.259042 10.028073 10.755442 38 C 10.366798 11.037399 10.513511 12.861856 14.263670 39 N 9.888097 10.687900 10.309649 12.594766 13.845826 40 N 11.709195 12.340403 11.756223 14.136079 15.559203 41 H 10.660448 11.517527 11.193592 13.454820 14.621513 42 H 12.133762 12.702075 12.063046 14.431110 15.977382 43 H 12.311965 13.015468 12.498609 14.858809 16.201561 11 12 13 14 15 11 H 0.000000 12 H 1.766556 0.000000 13 H 4.021269 3.529921 0.000000 14 C 4.790871 4.868577 4.898749 0.000000 15 O 3.090701 4.201807 4.003263 3.414075 0.000000 16 N 6.029996 6.098527 6.149808 1.342523 4.537729 17 O 5.613678 4.869075 5.110125 2.458248 5.341911 18 H 6.483752 6.777996 6.776894 2.018001 4.652620 19 C 6.919330 6.675959 6.779530 2.395115 5.791572 20 C 6.724387 6.135673 6.315829 2.789694 6.104953 21 C 7.880897 7.099029 7.309949 4.172742 7.465642 22 C 8.232387 8.038049 8.119269 3.660007 6.962890 23 C 9.037369 8.375796 8.550483 4.986960 8.387528 24 C 9.209634 8.805582 8.923132 4.800266 8.186205 25 O 8.597185 8.667314 8.692083 4.000768 6.969246 26 H 10.218857 9.858520 9.957054 5.758624 9.100489 27 C 9.924430 10.026527 10.095020 5.398838 8.262135 28 C 10.923041 10.975897 10.602584 6.215511 9.035022 29 H 9.992621 10.274847 10.452910 5.666772 8.220273 30 H 10.282052 10.277813 10.601115 5.886493 8.895257 31 N 12.274093 12.355705 12.048973 7.616132 10.377592 32 H 10.967771 10.856252 10.351824 6.200788 9.198159 33 H 10.747842 10.908331 10.287206 6.056906 8.611927 34 H 12.545063 12.757622 12.492383 7.985516 10.538022 35 H 3.785694 2.697524 2.851393 3.362188 4.328630 36 H 7.979892 6.979248 7.239350 4.787366 7.894558 37 H 9.950491 9.181488 9.372681 6.037640 9.425051 38 C 13.016204 12.971725 12.839841 8.392365 11.348571 39 N 12.659811 12.461093 12.444614 8.085829 11.236329 40 N 14.266440 14.281695 14.177314 9.682669 12.541873 41 H 13.451169 13.185484 13.252029 8.942150 12.144683 42 H 14.696636 14.769190 14.475412 10.063799 12.799835 43 H 14.930306 14.864469 14.828515 10.365876 13.326988 16 17 18 19 20 16 N 0.000000 17 O 2.773422 0.000000 18 H 0.995349 3.768660 0.000000 19 C 1.400567 2.385176 2.081662 0.000000 20 C 2.404677 1.361582 3.301858 1.380466 0.000000 21 C 3.678590 2.355076 4.479637 2.404508 1.383192 22 C 2.426002 3.650518 2.623479 1.392572 2.398240 23 C 4.158013 3.612166 4.736992 2.757520 2.378381 24 C 3.689476 4.131611 3.999714 2.405668 2.770236 25 O 2.659471 4.690034 2.321327 2.305237 3.584028 26 H 4.566642 5.204402 4.712925 3.384807 3.843136 27 C 4.058667 5.994579 3.622318 3.625437 4.794745 28 C 4.916721 6.722496 4.498606 4.430059 5.501513 29 H 4.373302 6.610834 3.735339 4.244413 5.512900 30 H 4.560088 6.148257 4.278078 3.893919 4.881119 31 N 6.301218 8.089274 5.834167 5.793344 6.826899 32 H 4.948079 6.354720 4.729898 4.229895 5.098656 33 H 4.835549 6.864304 4.300355 4.608915 5.761664 34 H 6.683023 8.701388 6.090352 6.349034 7.482986 35 H 4.469089 2.630641 5.337669 4.739042 3.979557 36 H 4.527462 2.562328 5.400808 3.367669 2.123842 37 H 5.232516 4.478219 5.796894 3.832016 3.353607 38 C 7.062160 8.536264 6.719304 6.338443 7.205420 39 N 6.782872 7.889101 6.611029 5.853819 6.530858 40 N 8.345894 9.905444 7.933026 7.683264 8.575810 41 H 7.655544 8.576672 7.532114 6.653533 7.215630 42 H 8.741874 10.421384 8.268123 8.169619 9.115960 43 H 9.031638 10.400350 8.688407 8.262174 9.049414 21 22 23 24 25 21 C 0.000000 22 C 2.782033 0.000000 23 C 1.380085 2.391320 0.000000 24 C 2.414917 1.384776 1.389005 0.000000 25 O 4.130312 1.353312 3.670961 2.437454 0.000000 26 H 3.380783 2.144590 2.136965 1.073054 2.734609 27 C 5.072365 2.405449 4.277906 2.894306 1.411185 28 C 5.643327 3.203610 4.736765 3.415708 2.420786 29 H 5.945950 3.214165 5.251208 3.889688 1.991595 30 H 4.927864 2.587952 3.971851 2.647454 2.060202 31 N 6.833145 4.496060 5.772909 4.480806 3.710750 32 H 5.052249 3.006080 4.079647 2.899154 2.681306 33 H 6.096215 3.600238 5.367190 4.092677 2.661916 34 H 7.608559 5.108843 6.606508 5.268019 4.126683 35 H 4.882490 6.110885 6.205946 6.743155 6.935177 36 H 1.073375 3.855199 2.151801 3.396921 5.202272 37 H 2.126595 3.361167 1.074504 2.128962 4.555515 38 C 6.964157 4.959194 5.739843 4.576532 4.442238 39 N 6.095571 4.473373 4.790174 3.783696 4.297264 40 N 8.324294 6.305847 7.076442 5.936107 5.696571 41 H 6.634700 5.293384 5.277345 4.445641 5.224864 42 H 8.934338 6.824065 7.726108 6.556821 6.119520 43 H 8.660176 6.870838 7.350490 6.327012 6.403138 26 27 28 29 30 26 H 0.000000 27 C 2.634110 0.000000 28 C 2.941146 1.526746 0.000000 29 H 3.672182 1.082684 2.152649 0.000000 30 H 2.169685 1.079447 2.164999 1.753621 0.000000 31 N 3.741561 2.481703 1.447282 2.768856 2.736515 32 H 2.394520 2.155360 1.078825 3.045859 2.535158 33 H 3.818286 2.142016 1.083556 2.453210 3.046231 34 H 4.587783 2.859246 2.088012 2.758288 3.210492 35 H 7.815096 8.320694 9.039914 8.783611 8.598322 36 H 4.278843 6.132477 6.662713 7.012322 5.940414 37 H 2.445339 4.939153 5.254154 5.948309 4.483671 38 C 3.622239 3.173769 2.452734 3.599178 2.938688 39 N 2.735084 3.227114 2.776140 3.920729 2.700332 40 N 4.958838 4.351362 3.651557 4.541034 4.106708 41 H 3.372622 4.170974 3.772597 4.823605 3.522850 42 H 5.625881 4.802973 3.885924 4.914628 4.755803 43 H 5.290180 5.087554 4.449200 5.357037 4.685922 31 32 33 34 35 31 N 0.000000 32 H 2.058139 0.000000 33 H 2.059497 1.746269 0.000000 34 H 0.996334 2.927459 2.364454 0.000000 35 H 10.456558 8.739739 8.991633 10.987026 0.000000 36 H 7.821827 6.010041 7.119149 8.626619 4.746531 37 H 6.107077 4.498249 5.985356 7.000147 6.994807 38 C 1.373503 2.645760 3.312340 2.008550 11.036347 39 N 2.299570 2.580429 3.800183 3.112885 10.466910 40 N 2.289878 3.958048 4.341544 2.405883 12.398706 41 H 3.154514 3.525902 4.781313 3.875328 11.186268 42 H 2.455034 4.239173 4.358464 2.364687 12.853668 43 H 3.177318 4.599088 5.216288 3.393935 12.949041 36 37 38 39 40 36 H 0.000000 37 H 2.480397 0.000000 38 C 7.877588 5.847314 0.000000 39 N 6.936341 4.754704 1.264267 0.000000 40 N 9.223190 7.115954 1.387047 2.369470 0.000000 41 H 7.387928 5.052122 1.885643 1.001993 2.478634 42 H 9.850469 7.809461 2.020719 3.141152 0.998119 43 H 9.494576 7.247990 2.018421 2.566725 0.996741 41 42 43 41 H 0.000000 42 H 3.326901 0.000000 43 H 2.265826 1.653967 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.914515 -0.339902 -0.269391 2 6 0 -6.549869 -0.009173 1.066464 3 8 0 -6.276703 0.652954 -1.175818 4 7 0 -2.486286 -1.697555 0.124737 5 6 0 -2.393705 0.697801 -0.017342 6 6 0 -3.714126 0.737851 -0.162886 7 7 0 -4.448816 -0.416836 -0.175651 8 6 0 -3.849567 -1.664219 0.018138 9 1 0 -6.232763 -1.312445 -0.602960 10 1 0 -7.627984 0.014438 0.961732 11 1 0 -6.281632 -0.762234 1.796938 12 1 0 -6.218478 0.962136 1.418415 13 1 0 -6.079921 0.364917 -2.057858 14 6 0 -1.798491 -0.608480 0.114605 15 8 0 -4.536318 -2.647831 0.079138 16 7 0 -0.461317 -0.656771 0.224153 17 8 0 -1.643475 1.842351 0.003333 18 1 0 -0.021480 -1.546266 0.302006 19 6 0 0.322880 0.502231 0.166396 20 6 0 -0.286986 1.735423 0.052430 21 6 0 0.462384 2.896724 -0.002731 22 6 0 1.711915 0.421446 0.223947 23 6 0 1.838055 2.803543 0.056263 24 6 0 2.476205 1.574811 0.167257 25 8 0 2.189604 -0.840067 0.332806 26 1 0 3.547842 1.529602 0.198826 27 6 0 3.560931 -1.078917 0.564879 28 6 0 4.333439 -1.140955 -0.750543 29 1 0 3.601980 -2.038782 1.064057 30 1 0 3.975579 -0.333085 1.225945 31 7 0 5.745619 -1.399782 -0.567830 32 1 0 4.227373 -0.215017 -1.293913 33 1 0 3.923405 -1.933127 -1.365708 34 1 0 5.990384 -2.323541 -0.285977 35 1 0 -4.250832 1.655429 -0.291660 36 1 0 -0.041854 3.840249 -0.090121 37 1 0 2.432360 3.697601 0.011305 38 6 0 6.588425 -0.413584 -0.116606 39 7 0 6.170566 0.760609 0.095609 40 7 0 7.880306 -0.879771 0.077339 41 1 0 6.915011 1.389221 0.329357 42 1 0 8.196631 -1.534975 -0.605952 43 1 0 8.557152 -0.170260 0.256129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6638258 0.0794304 0.0724687 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.1448506566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000023 -0.000019 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(RHF) = -1204.64803463 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0014 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 0.000007935 -0.000008747 0.000023824 2 6 0.000011615 0.000007954 0.000009572 3 8 0.000000325 0.000004752 -0.000014491 4 7 -0.000017299 0.000016003 0.000005129 5 6 -0.000009027 -0.000013268 0.000007682 6 6 -0.000016232 0.000007148 -0.000003144 7 7 -0.000004567 0.000021953 -0.000009822 8 6 -0.000009971 -0.000042003 0.000004826 9 1 -0.000006649 0.000002652 -0.000004307 10 1 -0.000000319 0.000000958 -0.000001678 11 1 0.000001809 -0.000001463 0.000004309 12 1 0.000000345 -0.000001701 -0.000004501 13 1 -0.000005577 -0.000006522 -0.000003329 14 6 0.000023705 0.000012909 -0.000021792 15 8 0.000007524 0.000008337 -0.000001865 16 7 0.000002509 -0.000003504 0.000024667 17 8 0.000005550 0.000002700 -0.000007106 18 1 -0.000003823 -0.000005551 -0.000004274 19 6 -0.000000900 -0.000015597 -0.000002415 20 6 0.000004938 0.000004217 -0.000000193 21 6 -0.000000314 -0.000005614 0.000001317 22 6 0.000011913 0.000009878 -0.000000548 23 6 0.000004452 -0.000001348 -0.000003357 24 6 0.000000313 0.000000031 -0.000000310 25 8 -0.000012562 0.000010517 -0.000002083 26 1 -0.000001117 -0.000000831 0.000001073 27 6 -0.000000837 -0.000001885 0.000003557 28 6 0.000002508 -0.000003420 -0.000002016 29 1 0.000000535 -0.000004420 -0.000001173 30 1 -0.000000341 0.000001537 0.000004641 31 7 -0.000013782 0.000001122 0.000008150 32 1 -0.000000333 0.000001217 -0.000000797 33 1 -0.000000512 0.000000312 -0.000002685 34 1 -0.000001411 -0.000003279 -0.000003944 35 1 0.000004138 0.000000396 0.000001922 36 1 0.000000262 0.000000740 0.000000013 37 1 0.000000419 0.000000866 0.000000156 38 6 0.000016712 0.000025947 0.000002790 39 7 -0.000003480 -0.000018398 0.000002407 40 7 -0.000012654 -0.000012514 -0.000008687 41 1 0.000004723 0.000001401 -0.000003764 42 1 0.000005166 0.000007408 0.000005215 43 1 0.000004311 -0.000000891 -0.000002969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042003 RMS 0.000008986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018685 RMS 0.000004917 Search for a local minimum. Step number 50 out of a maximum of 233 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -3.87D-07 DEPred=-1.94D-07 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.52D-02 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 0 0 1 1 1 1 1 -1 1 1 1 1 1 0 1 ITU= 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00046 0.00228 0.00271 0.00300 0.00449 Eigenvalues --- 0.00556 0.00732 0.00794 0.00840 0.01029 Eigenvalues --- 0.01256 0.01304 0.01449 0.01469 0.01601 Eigenvalues --- 0.01837 0.01862 0.01941 0.02099 0.02141 Eigenvalues --- 0.02278 0.02320 0.02338 0.02565 0.02666 Eigenvalues --- 0.02787 0.02820 0.03158 0.03366 0.04219 Eigenvalues --- 0.04691 0.04999 0.05376 0.05489 0.05564 Eigenvalues --- 0.05684 0.05747 0.06205 0.06597 0.08354 Eigenvalues --- 0.08692 0.09707 0.12013 0.13594 0.13918 Eigenvalues --- 0.14471 0.15284 0.15347 0.15783 0.15867 Eigenvalues --- 0.15961 0.16013 0.16045 0.16116 0.16125 Eigenvalues --- 0.16219 0.16320 0.17054 0.19608 0.20814 Eigenvalues --- 0.21983 0.22464 0.22775 0.23136 0.23536 Eigenvalues --- 0.23871 0.23995 0.24724 0.24883 0.24980 Eigenvalues --- 0.25080 0.25438 0.25490 0.26109 0.27351 Eigenvalues --- 0.28187 0.29020 0.29923 0.31638 0.32484 Eigenvalues --- 0.33534 0.33600 0.33619 0.33812 0.33893 Eigenvalues --- 0.33992 0.34057 0.34841 0.35023 0.35543 Eigenvalues --- 0.36593 0.37461 0.38382 0.38746 0.38873 Eigenvalues --- 0.38938 0.38953 0.39546 0.40210 0.41564 Eigenvalues --- 0.42033 0.42130 0.43066 0.43718 0.44099 Eigenvalues --- 0.44242 0.45358 0.47011 0.47535 0.48704 Eigenvalues --- 0.49229 0.50088 0.51971 0.52482 0.56322 Eigenvalues --- 0.56663 0.57349 0.57653 0.58514 0.63037 Eigenvalues --- 0.68101 0.76267 0.86210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.59879546D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99988 0.22402 -0.38050 -0.01281 0.16680 RFO-DIIS coefs: 0.00262 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050816 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86439 0.00001 0.00002 -0.00000 0.00002 2.86441 R2 2.63110 0.00001 -0.00001 0.00002 0.00001 2.63111 R3 2.77923 0.00001 -0.00000 0.00004 0.00003 2.77927 R4 2.03389 -0.00000 0.00000 -0.00001 -0.00000 2.03388 R5 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04742 R6 2.04636 0.00000 -0.00000 0.00000 -0.00000 2.04636 R7 2.05027 -0.00000 0.00000 -0.00001 -0.00001 2.05027 R8 1.79244 0.00000 -0.00001 0.00001 0.00000 1.79244 R9 2.58486 0.00001 0.00002 0.00002 0.00005 2.58490 R10 2.43419 -0.00002 -0.00004 -0.00001 -0.00004 2.43415 R11 2.51149 -0.00001 -0.00002 -0.00000 -0.00002 2.51146 R12 2.72413 0.00001 0.00004 0.00000 0.00005 2.72418 R13 2.58642 -0.00001 -0.00001 -0.00002 -0.00002 2.58639 R14 2.58639 0.00000 0.00003 -0.00001 0.00002 2.58642 R15 2.02349 -0.00000 -0.00000 -0.00000 -0.00000 2.02349 R16 2.64063 -0.00002 -0.00004 -0.00002 -0.00006 2.64057 R17 2.26991 0.00001 0.00000 0.00001 0.00001 2.26991 R18 2.53700 -0.00001 0.00002 -0.00001 0.00000 2.53700 R19 1.88094 -0.00000 0.00001 -0.00001 0.00000 1.88094 R20 2.64669 -0.00000 0.00002 -0.00002 -0.00000 2.64668 R21 2.57302 -0.00001 -0.00001 0.00000 -0.00000 2.57302 R22 2.60870 -0.00000 -0.00001 -0.00001 -0.00001 2.60869 R23 2.63158 0.00001 -0.00000 0.00002 0.00002 2.63159 R24 2.61385 -0.00000 -0.00000 -0.00001 -0.00001 2.61385 R25 2.60798 -0.00000 0.00001 -0.00001 0.00000 2.60798 R26 2.02838 -0.00000 0.00000 -0.00000 -0.00000 2.02838 R27 2.61685 -0.00000 0.00001 -0.00000 0.00000 2.61685 R28 2.55739 -0.00000 -0.00002 -0.00001 -0.00003 2.55736 R29 2.62484 -0.00000 -0.00002 0.00001 -0.00001 2.62483 R30 2.03052 -0.00000 0.00000 -0.00000 0.00000 2.03052 R31 2.02778 -0.00000 0.00000 -0.00000 0.00000 2.02778 R32 2.66675 -0.00001 0.00005 -0.00004 0.00001 2.66677 R33 2.88513 0.00000 -0.00002 0.00002 0.00000 2.88513 R34 2.04598 -0.00000 -0.00002 0.00001 -0.00001 2.04597 R35 2.03986 0.00000 0.00001 -0.00000 0.00001 2.03987 R36 2.73497 0.00000 0.00001 -0.00000 0.00001 2.73497 R37 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R38 2.04762 0.00000 0.00000 0.00000 0.00000 2.04763 R39 1.88280 -0.00000 -0.00000 -0.00000 -0.00001 1.88279 R40 2.59554 -0.00001 -0.00001 -0.00002 -0.00004 2.59551 R41 2.38912 0.00001 0.00001 0.00001 0.00002 2.38914 R42 2.62114 -0.00000 -0.00005 -0.00000 -0.00005 2.62108 R43 1.89349 -0.00000 -0.00000 -0.00000 -0.00001 1.89349 R44 1.88617 -0.00000 -0.00001 -0.00000 -0.00001 1.88616 R45 1.88357 -0.00001 -0.00001 -0.00000 -0.00002 1.88355 A1 1.88506 0.00001 0.00006 0.00002 0.00007 1.88513 A2 1.95301 0.00000 -0.00003 0.00002 -0.00000 1.95301 A3 1.92448 -0.00000 0.00002 -0.00001 0.00001 1.92449 A4 1.91563 -0.00001 -0.00004 0.00005 0.00001 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3.06521 D41 0.01175 0.00000 0.00062 0.00008 0.00070 0.01245 D42 3.09890 -0.00000 -0.00076 -0.00009 -0.00085 3.09805 D43 -3.12481 0.00000 0.00046 0.00015 0.00061 -3.12420 D44 -0.03766 -0.00000 -0.00092 -0.00002 -0.00094 -0.03860 D45 0.05001 0.00000 0.00089 0.00005 0.00094 0.05095 D46 -3.09244 0.00000 0.00088 0.00001 0.00089 -3.09155 D47 3.13658 -0.00000 -0.00051 -0.00012 -0.00063 3.13595 D48 -0.00587 -0.00000 -0.00052 -0.00016 -0.00067 -0.00654 D49 -0.07219 -0.00000 -0.00086 0.00003 -0.00082 -0.07302 D50 3.07949 -0.00000 -0.00079 -0.00001 -0.00080 3.07869 D51 0.00698 -0.00000 0.00004 -0.00005 -0.00001 0.00696 D52 3.13821 -0.00000 -0.00003 -0.00001 -0.00004 3.13817 D53 -3.13376 -0.00000 0.00005 -0.00002 0.00003 -3.13373 D54 -0.00253 0.00000 -0.00002 0.00003 0.00001 -0.00253 D55 -3.14044 0.00000 0.00003 0.00002 0.00005 -3.14039 D56 0.00271 0.00000 0.00011 0.00001 0.00012 0.00283 D57 0.00029 -0.00000 0.00002 -0.00001 0.00001 0.00030 D58 -3.13974 0.00000 0.00010 -0.00002 0.00007 -3.13966 D59 3.13316 0.00000 -0.00007 0.00002 -0.00004 3.13311 D60 -0.00872 0.00000 -0.00005 0.00002 -0.00003 -0.00875 D61 0.00166 -0.00000 0.00000 -0.00002 -0.00002 0.00164 D62 -3.14022 -0.00000 0.00002 -0.00003 -0.00000 -3.14022 D63 0.00148 -0.00000 0.00002 -0.00000 0.00001 0.00149 D64 3.13823 0.00000 0.00002 0.00000 0.00002 3.13825 D65 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D66 -0.00306 0.00000 -0.00000 0.00001 0.00000 -0.00306 D67 0.00275 0.00000 0.00000 -0.00001 -0.00001 0.00274 D68 -3.12906 0.00000 -0.00002 0.00002 -0.00000 -3.12906 D69 -3.14061 -0.00000 -0.00009 0.00000 -0.00009 -3.14069 D70 0.01078 -0.00000 -0.00011 0.00003 -0.00008 0.01070 D71 -3.00633 -0.00000 0.00036 -0.00023 0.00013 -3.00620 D72 0.13693 0.00000 0.00045 -0.00024 0.00020 0.13713 D73 -0.00367 0.00000 -0.00002 0.00002 -0.00000 -0.00367 D74 3.12825 0.00000 0.00000 -0.00001 -0.00001 3.12824 D75 -3.14045 -0.00000 -0.00002 0.00001 -0.00001 -3.14046 D76 -0.00854 -0.00000 0.00000 -0.00002 -0.00001 -0.00855 D77 -1.52552 -0.00000 -0.00034 0.00024 -0.00010 -1.52562 D78 2.68223 -0.00000 -0.00032 0.00025 -0.00006 2.68216 D79 0.63985 0.00000 -0.00032 0.00026 -0.00006 0.63979 D80 -3.12999 0.00000 0.00002 -0.00003 -0.00001 -3.12999 D81 1.03308 0.00000 0.00006 -0.00005 0.00001 1.03309 D82 -1.03030 0.00000 0.00004 -0.00005 -0.00001 -1.03032 D83 -1.10543 -0.00000 -0.00004 -0.00004 -0.00008 -1.10551 D84 3.05763 -0.00000 0.00000 -0.00006 -0.00006 3.05757 D85 0.99425 -0.00000 -0.00002 -0.00006 -0.00008 0.99417 D86 0.99046 -0.00000 0.00006 -0.00008 -0.00003 0.99044 D87 -1.12966 0.00000 0.00010 -0.00011 -0.00001 -1.12967 D88 3.09015 -0.00000 0.00007 -0.00010 -0.00003 3.09012 D89 1.25699 0.00000 -0.00000 0.00012 0.00012 1.25711 D90 -1.31169 -0.00000 -0.00001 -0.00000 -0.00001 -1.31171 D91 -2.88452 0.00000 -0.00002 0.00014 0.00011 -2.88440 D92 0.82998 -0.00000 -0.00003 0.00001 -0.00002 0.82996 D93 -0.85302 -0.00000 -0.00004 0.00014 0.00010 -0.85292 D94 2.86148 -0.00000 -0.00004 0.00001 -0.00003 2.86145 D95 -0.05501 -0.00000 -0.00018 0.00001 -0.00017 -0.05518 D96 3.07136 0.00000 -0.00006 -0.00000 -0.00006 3.07130 D97 -2.63022 -0.00000 -0.00016 -0.00011 -0.00027 -2.63049 D98 0.49615 0.00000 -0.00004 -0.00013 -0.00017 0.49598 D99 -3.03839 0.00000 0.00001 -0.00001 -0.00000 -3.03840 D100 0.12077 -0.00000 -0.00013 0.00001 -0.00012 0.12065 D101 0.66867 -0.00001 -0.00051 -0.00012 -0.00063 0.66803 D102 2.97093 -0.00000 -0.00034 -0.00005 -0.00039 2.97054 D103 -2.48914 -0.00000 -0.00038 -0.00014 -0.00052 -2.48966 D104 -0.18687 0.00000 -0.00021 -0.00007 -0.00028 -0.18715 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002277 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-2.667331D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.394808 -6.821391 1.952624 2 6 0 6.844856 -6.982904 3.391013 3 8 0 5.456069 -7.813224 1.681319 4 7 0 6.039459 -3.253940 1.004874 5 6 0 3.975088 -4.049875 1.938345 6 6 0 4.512165 -5.255794 2.091882 7 7 0 5.803628 -5.497074 1.708244 8 6 0 6.614501 -4.479979 1.197825 9 1 0 7.239118 -6.886366 1.288317 10 1 0 7.295476 -7.959073 3.524779 11 1 0 7.573631 -6.220159 3.635442 12 1 0 6.001263 -6.899265 4.068125 13 1 0 5.320515 -7.874652 0.744550 14 6 0 4.816783 -3.039051 1.348498 15 8 0 7.765956 -4.711137 0.945700 16 7 0 4.267232 -1.829249 1.156816 17 8 0 2.687322 -3.788694 2.321328 18 1 0 4.820246 -1.115824 0.737388 19 6 0 2.926390 -1.573395 1.470289 20 6 0 2.157576 -2.565016 2.045859 21 6 0 0.831941 -2.339003 2.369617 22 6 0 2.362601 -0.327466 1.207451 23 6 0 0.285086 -1.099794 2.105150 24 6 0 1.036059 -0.086443 1.523362 25 8 0 3.214823 0.558106 0.640975 26 1 0 0.582877 0.864098 1.317098 27 6 0 2.845251 1.908356 0.462923 28 6 0 2.117058 2.103417 -0.864722 29 1 0 3.776832 2.460022 0.458863 30 1 0 2.246672 2.256528 1.290991 31 7 0 1.729175 3.477270 -1.102862 32 1 0 1.229793 1.490823 -0.901469 33 1 0 2.766333 1.792327 -1.674512 34 1 0 2.466628 4.110825 -1.320683 35 1 0 3.964895 -6.081496 2.498441 36 1 0 0.261221 -3.130188 2.817320 37 1 0 -0.744397 -0.911728 2.348784 38 6 0 0.665529 4.033243 -0.435024 39 7 0 -0.040547 3.349071 0.359812 40 7 0 0.508453 5.378882 -0.732352 41 1 0 -0.832451 3.861853 0.697343 42 1 0 0.684360 5.621350 -1.684452 43 1 0 -0.336270 5.785009 -0.393268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515781 0.000000 3 O 1.392326 2.353978 0.000000 4 N 3.708262 4.499722 4.645965 0.000000 5 C 3.679205 4.352984 4.052426 2.401355 0.000000 6 C 2.452515 3.179952 2.756803 2.742559 1.329010 7 N 1.470724 2.474583 2.342236 2.362625 2.343264 8 C 2.469857 3.335831 3.561776 1.367873 2.774862 9 H 1.076283 2.141517 2.047628 3.835888 4.372884 10 H 2.139438 1.083447 2.608263 5.483227 5.368760 11 H 2.140790 1.082885 3.292496 4.251121 4.532084 12 H 2.153203 1.084954 2.613312 4.761655 4.093943 13 H 1.929484 3.181603 0.948517 4.683549 4.226611 14 C 4.142611 4.882512 4.828269 1.288096 1.441573 15 O 2.710556 3.462501 3.936960 2.260026 3.974077 16 N 5.484648 6.180287 6.123429 2.278951 2.372196 17 O 4.804023 5.350915 4.926703 3.640856 1.368661 18 H 6.042312 6.750067 6.793412 2.475797 3.281043 19 C 6.309044 6.950277 6.736414 3.568198 2.729798 20 C 6.006626 6.580104 6.209398 4.077657 2.349408 21 C 7.156198 7.665782 7.198847 5.460575 3.604504 22 C 7.680171 8.315852 8.113609 4.703676 4.121971 23 C 8.371896 8.904775 8.484623 6.242096 4.727253 24 C 8.617423 9.208226 8.903066 5.944399 4.951656 25 O 8.141849 8.809466 8.728382 4.758433 4.847129 26 H 9.656561 10.251291 9.958743 6.843246 6.003347 27 C 9.540810 10.179640 10.139525 6.094750 6.241308 28 C 10.290227 11.091645 10.768986 6.897963 7.012307 29 H 9.758573 10.352735 10.481117 6.169844 6.678841 30 H 10.002669 10.531880 10.576033 6.695696 6.570936 31 N 11.711812 12.481200 12.211332 8.266214 8.423240 32 H 10.193926 11.034419 10.540279 7.019958 6.804449 33 H 10.025871 10.922389 10.524395 6.584625 6.974607 34 H 12.068905 12.823408 12.654315 8.509588 8.915926 35 H 2.598045 3.146966 2.426966 3.811775 2.107439 36 H 7.210656 7.649627 7.085744 6.057087 3.925714 37 H 9.276276 9.774568 9.301716 7.301558 5.682426 38 C 12.503943 13.197657 12.952488 9.168177 9.051125 39 N 12.140393 12.780715 12.512233 8.999018 8.565132 40 N 13.809595 14.490200 14.294627 10.398827 10.394789 41 H 12.959193 13.557494 13.297409 9.897082 9.340661 42 H 14.165428 14.919091 14.648733 10.708890 10.839102 43 H 14.482125 15.129738 14.925382 11.149319 10.988592 6 7 8 9 10 6 C 0.000000 7 N 1.368674 0.000000 8 C 2.412684 1.397328 0.000000 9 H 3.277309 2.041349 2.487777 0.000000 10 H 4.136149 3.403947 4.240582 2.481057 0.000000 11 H 3.561623 2.714749 3.144859 2.462667 1.764494 12 H 2.970512 2.752133 3.803633 3.042989 1.758808 13 H 3.054039 2.610552 3.661101 2.225630 3.411344 14 C 2.357830 2.673043 2.308846 4.546775 5.923406 15 O 3.492498 2.247199 1.201187 2.264192 4.173978 16 N 3.560274 4.014664 3.540865 5.867183 7.235486 17 O 2.352675 3.606354 4.142809 5.601922 6.330516 18 H 4.366797 4.594013 3.840429 6.281212 7.792713 19 C 4.057231 4.871383 4.703683 6.845466 8.005419 20 C 3.575821 4.690911 4.924473 6.713420 7.594806 21 C 4.704132 5.926929 6.276534 7.930929 8.642735 22 C 5.448968 6.230273 5.943240 8.173501 9.377883 23 C 5.927960 7.067383 7.232592 9.083512 9.910127 24 C 6.255296 7.213794 7.108316 9.207179 10.254964 25 O 6.131041 6.671295 6.103294 8.487294 9.874735 26 H 7.313869 8.238553 8.059397 10.216461 11.304035 27 C 7.533735 8.071135 7.453735 9.865824 11.249250 28 C 8.284686 8.830538 8.235423 10.568220 12.138263 29 H 7.920939 8.305674 7.534059 10.001519 11.416577 30 H 7.887259 8.540748 8.029143 10.417151 11.612008 31 N 9.706587 10.249016 9.616516 11.978404 13.534723 32 H 8.077807 8.749930 8.309790 10.539661 12.069993 33 H 8.179833 8.590900 7.899402 10.203131 11.943014 34 H 10.176609 10.612336 9.866592 12.268730 13.873670 35 H 1.070785 2.084922 3.358105 3.582283 3.958716 36 H 4.807805 6.127844 6.693943 8.070798 8.561505 37 H 6.824101 8.019496 8.258965 10.027832 10.755817 38 C 10.366681 11.037237 10.513393 12.861565 14.263656 39 N 9.887920 10.687700 10.309508 12.594436 13.845879 40 N 11.709071 12.340251 11.756128 14.135815 15.559174 41 H 10.660260 11.517333 11.193469 13.454504 14.621624 42 H 12.133633 12.701836 12.062792 14.430702 15.977198 43 H 12.311889 13.015379 12.498591 14.858599 16.201680 11 12 13 14 15 11 H 0.000000 12 H 1.766562 0.000000 13 H 4.021336 3.530007 0.000000 14 C 4.790593 4.868327 4.899137 0.000000 15 O 3.090122 4.201379 4.003557 3.414051 0.000000 16 N 6.029590 6.098167 6.150306 1.342523 4.537722 17 O 5.613816 4.869204 5.110283 2.458244 5.341889 18 H 6.483370 6.777669 6.777321 2.017987 4.652621 19 C 6.919332 6.675963 6.779703 2.395112 5.791547 20 C 6.724619 6.135894 6.315840 2.789696 6.104926 21 C 7.881375 7.099493 7.309689 4.172734 7.465596 22 C 8.232485 8.038149 8.119332 3.659998 6.962853 23 C 9.037855 8.376265 8.550175 4.986934 8.387464 24 C 9.209952 8.805885 8.922966 4.800244 8.186148 25 O 8.597146 8.667294 8.692300 4.000800 6.969261 26 H 10.219201 9.858847 9.956847 5.758604 9.100429 27 C 9.924476 10.026569 10.095222 5.398891 8.262210 28 C 10.922801 10.975805 10.602535 6.215451 9.034701 29 H 9.992591 10.274780 10.453232 5.666811 8.220441 30 H 10.282372 10.278033 10.601317 5.886589 8.895509 31 N 12.273929 12.355659 12.048933 7.616096 10.377348 32 H 10.967548 10.856213 10.351595 6.200694 9.197705 33 H 10.747357 10.908090 10.287186 6.056827 8.611434 34 H 12.544875 12.757545 12.492458 7.985517 10.537854 35 H 3.786156 2.698045 2.851184 3.362225 4.328621 36 H 7.980513 6.979866 7.238976 4.787367 7.894518 37 H 9.951107 9.182083 9.372249 6.037615 9.424981 38 C 13.016253 12.971821 12.839715 8.392330 11.348421 39 N 12.660001 12.461277 12.444315 8.085744 11.236179 40 N 14.266468 14.281751 14.177212 9.682625 12.541758 41 H 13.451454 13.185729 13.251671 8.942053 12.144564 42 H 14.696417 14.769136 14.475361 10.063709 12.799492 43 H 14.930543 14.864694 14.828358 10.365893 13.326965 16 17 18 19 20 16 N 0.000000 17 O 2.773378 0.000000 18 H 0.995349 3.768615 0.000000 19 C 1.400565 2.385157 2.081635 0.000000 20 C 2.404662 1.361581 3.301828 1.380460 0.000000 21 C 3.678581 2.355074 4.479611 2.404509 1.383188 22 C 2.426012 3.650515 2.623448 1.392580 2.398247 23 C 4.157996 3.612154 4.736951 2.757505 2.378363 24 C 3.689473 4.131596 3.999681 2.405659 2.770222 25 O 2.659534 4.690044 2.321362 2.305266 3.584043 26 H 4.566649 5.204387 4.712903 3.384804 3.843123 27 C 4.058721 5.994580 3.622375 3.625460 4.794752 28 C 4.916882 6.722580 4.498610 4.430151 5.501580 29 H 4.373268 6.610768 3.735366 4.244370 5.512853 30 H 4.560070 6.148209 4.278143 3.893902 4.881091 31 N 6.301351 8.089336 5.834188 5.793414 6.826946 32 H 4.948278 6.354850 4.729885 4.230025 5.098761 33 H 4.835797 6.864458 4.300368 4.609064 5.761787 34 H 6.683162 8.701456 6.090404 6.349114 7.483045 35 H 4.469113 2.630685 5.337681 4.739047 3.979556 36 H 4.527454 2.562344 5.400786 3.367674 2.123848 37 H 5.232500 4.478212 5.796853 3.832002 3.353591 38 C 7.062226 8.536265 6.719309 6.338462 7.205415 39 N 6.782859 7.889012 6.610987 5.853763 6.530767 40 N 8.345929 9.905396 7.933025 7.683241 8.575755 41 H 7.655490 8.576538 7.532055 6.653439 7.215497 42 H 8.741922 10.421471 8.268033 8.169666 9.116039 43 H 9.031717 10.400333 8.688471 8.262197 9.049393 21 22 23 24 25 21 C 0.000000 22 C 2.782055 0.000000 23 C 1.380085 2.391323 0.000000 24 C 2.414921 1.384777 1.388999 0.000000 25 O 4.130323 1.353298 3.670940 2.437429 0.000000 26 H 3.380783 2.144591 2.136956 1.073055 2.734577 27 C 5.072373 2.405447 4.277888 2.894293 1.411192 28 C 5.643365 3.203652 4.736752 3.415697 2.420784 29 H 5.945923 3.214113 5.251175 3.889662 1.991558 30 H 4.927860 2.587942 3.971848 2.647469 2.060212 31 N 6.833167 4.496086 5.772889 4.480793 3.710746 32 H 5.052313 3.006157 4.079648 2.899156 2.681313 33 H 6.096290 3.600311 5.367196 4.092679 2.661940 34 H 7.608600 5.108886 6.606512 5.268033 4.126707 35 H 4.882443 6.110880 6.205887 6.743110 6.935208 36 H 1.073374 3.855220 2.151803 3.396923 5.202283 37 H 2.126591 3.361167 1.074505 2.128953 4.555485 38 C 6.964139 4.959190 5.739799 4.576503 4.442212 39 N 6.095469 4.473314 4.790057 3.783607 4.297205 40 N 8.324218 6.305800 7.076337 5.936024 5.696520 41 H 6.634555 5.293294 5.277191 4.445523 5.224782 42 H 8.934455 6.824076 7.726207 6.556878 6.119419 43 H 8.660128 6.870849 7.350421 6.326982 6.403158 26 27 28 29 30 26 H 0.000000 27 C 2.634089 0.000000 28 C 2.941081 1.526746 0.000000 29 H 3.672177 1.082679 2.152648 0.000000 30 H 2.169737 1.079452 2.165027 1.753635 0.000000 31 N 3.741506 2.481692 1.447286 2.768877 2.736521 32 H 2.394436 2.155366 1.078823 3.045859 2.535198 33 H 3.818222 2.142036 1.083557 2.453205 3.046266 34 H 4.587770 2.859278 2.088010 2.758363 3.210551 35 H 7.815043 8.320738 9.039810 8.783665 8.598423 36 H 4.278838 6.132481 6.662745 7.012295 5.940404 37 H 2.445320 4.939121 5.254107 5.948277 4.483667 38 C 3.622187 3.173742 2.452715 3.599203 2.938683 39 N 2.734985 3.227091 2.776040 3.920790 2.700392 40 N 4.958735 4.351305 3.651548 4.541039 4.106631 41 H 3.372504 4.170922 3.772499 4.823638 3.522852 42 H 5.625926 4.802811 3.885928 4.914385 4.755640 43 H 5.290136 5.087590 4.449181 5.357170 4.685990 31 32 33 34 35 31 N 0.000000 32 H 2.058133 0.000000 33 H 2.059493 1.746269 0.000000 34 H 0.996331 2.927440 2.364413 0.000000 35 H 10.456473 8.739577 8.991506 10.986989 0.000000 36 H 7.821842 6.010097 7.119220 8.626653 4.746484 37 H 6.107022 4.498203 5.985320 7.000122 6.994736 38 C 1.373484 2.645726 3.312313 2.008574 11.036258 39 N 2.299514 2.580248 3.800066 3.112918 10.466752 40 N 2.289884 3.958021 4.341550 2.405941 12.398600 41 H 3.154452 3.525738 4.781200 3.875350 11.186093 42 H 2.454988 4.239317 4.358454 2.364423 12.853603 43 H 3.177302 4.599005 5.216247 3.393999 12.948975 36 37 38 39 40 36 H 0.000000 37 H 2.480395 0.000000 38 C 7.877560 5.847240 0.000000 39 N 6.936224 4.754558 1.264278 0.000000 40 N 9.223099 7.115814 1.387018 2.369463 0.000000 41 H 7.387764 5.051939 1.885622 1.001990 2.478594 42 H 9.850604 7.809574 2.020769 3.141298 0.998112 43 H 9.494504 7.247875 2.018422 2.566783 0.996732 41 42 43 41 H 0.000000 42 H 3.327084 0.000000 43 H 2.265868 1.653972 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.914428 -0.339904 -0.269889 2 6 0 -6.549959 -0.009903 1.066072 3 8 0 -6.276597 0.653306 -1.175945 4 7 0 -2.486259 -1.697489 0.124857 5 6 0 -2.393694 0.697886 -0.016964 6 6 0 -3.714055 0.737941 -0.162941 7 7 0 -4.448717 -0.416776 -0.176020 8 6 0 -3.849527 -1.664148 0.017784 9 1 0 -6.232523 -1.312319 -0.603970 10 1 0 -7.628063 0.013689 0.961218 11 1 0 -6.281767 -0.763299 1.796214 12 1 0 -6.218666 0.961259 1.418512 13 1 0 -6.079827 0.365650 -2.058113 14 6 0 -1.798496 -0.608416 0.115121 15 8 0 -4.536251 -2.647803 0.078461 16 7 0 -0.461375 -0.656640 0.225348 17 8 0 -1.643482 1.842425 0.004161 18 1 0 -0.021505 -1.546156 0.302781 19 6 0 0.322865 0.502303 0.167027 20 6 0 -0.286983 1.735482 0.052894 21 6 0 0.462398 2.896747 -0.002779 22 6 0 1.711919 0.421471 0.224239 23 6 0 1.838079 2.803522 0.055895 24 6 0 2.476218 1.574807 0.167051 25 8 0 2.189637 -0.840006 0.333215 26 1 0 3.547863 1.529582 0.198355 27 6 0 3.561003 -1.078813 0.565135 28 6 0 4.333296 -1.141170 -0.750398 29 1 0 3.602066 -2.038574 1.064502 30 1 0 3.975753 -0.332845 1.225991 31 7 0 5.745506 -1.399956 -0.567831 32 1 0 4.227163 -0.215362 -1.293974 33 1 0 3.923183 -1.933489 -1.365324 34 1 0 5.990313 -2.323674 -0.285891 35 1 0 -4.250783 1.655502 -0.291724 36 1 0 -0.041825 3.840269 -0.090287 37 1 0 2.432405 3.697548 0.010558 38 6 0 6.588362 -0.413652 -0.116992 39 7 0 6.170479 0.760623 0.094787 40 7 0 7.880252 -0.879717 0.076975 41 1 0 6.914941 1.389302 0.328288 42 1 0 8.196452 -1.535554 -0.605756 43 1 0 8.557180 -0.170140 0.255140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6638002 0.0794317 0.0724698 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.1501564210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000022 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(RHF) = -1204.64803467 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0014 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 0.000010441 -0.000005098 0.000000202 2 6 -0.000001340 0.000000024 0.000002186 3 8 -0.000000092 0.000006343 0.000003376 4 7 0.000001062 0.000002025 0.000000157 5 6 -0.000004337 0.000000573 -0.000001136 6 6 0.000001622 0.000001007 0.000001298 7 7 -0.000008042 0.000003804 -0.000002011 8 6 -0.000001724 -0.000009766 0.000001365 9 1 -0.000001274 0.000000387 -0.000001110 10 1 -0.000000026 0.000000500 -0.000001059 11 1 -0.000000363 -0.000000283 -0.000000063 12 1 0.000000341 -0.000001709 -0.000000190 13 1 -0.000000163 0.000000034 -0.000001522 14 6 0.000000428 0.000000125 -0.000001638 15 8 0.000001125 0.000002205 -0.000000794 16 7 0.000001090 0.000003241 0.000004835 17 8 0.000001761 0.000002127 0.000000202 18 1 -0.000000755 -0.000004251 -0.000000407 19 6 0.000001312 -0.000003366 -0.000001140 20 6 0.000000929 -0.000000918 -0.000002533 21 6 -0.000000402 -0.000000589 0.000000406 22 6 -0.000001321 -0.000003189 0.000000195 23 6 -0.000002419 -0.000003324 0.000003336 24 6 0.000002368 0.000002895 -0.000001481 25 8 -0.000005187 0.000011379 -0.000000900 26 1 -0.000000845 -0.000001089 0.000000661 27 6 0.000006114 -0.000011409 0.000002326 28 6 -0.000001184 0.000001760 -0.000002343 29 1 0.000000066 0.000003538 -0.000000689 30 1 0.000000308 0.000000666 -0.000000520 31 7 0.000004471 -0.000001661 0.000001502 32 1 0.000000420 0.000000285 -0.000000272 33 1 0.000001250 -0.000000311 0.000000362 34 1 0.000000238 -0.000001338 -0.000001956 35 1 -0.000000436 0.000000786 -0.000000475 36 1 0.000000623 0.000000133 -0.000000552 37 1 0.000000410 0.000000835 -0.000000470 38 6 0.000001365 0.000003207 -0.000006953 39 7 -0.000004292 -0.000001137 0.000004458 40 7 -0.000006125 -0.000000496 -0.000000293 41 1 -0.000000317 0.000000322 0.000000944 42 1 0.000002349 0.000000138 0.000001214 43 1 0.000000552 0.000001592 0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011409 RMS 0.000002935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008317 RMS 0.000001763 Search for a local minimum. Step number 51 out of a maximum of 233 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -3.12D-08 DEPred=-2.67D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.17D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 1 1 1 0 0 1 1 1 1 1 -1 1 1 1 1 1 0 ITU= 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00043 0.00222 0.00273 0.00300 0.00451 Eigenvalues --- 0.00536 0.00702 0.00794 0.00802 0.01031 Eigenvalues --- 0.01258 0.01306 0.01447 0.01474 0.01601 Eigenvalues --- 0.01837 0.01861 0.01940 0.02104 0.02142 Eigenvalues --- 0.02293 0.02318 0.02335 0.02574 0.02669 Eigenvalues --- 0.02747 0.02883 0.03197 0.03389 0.04234 Eigenvalues --- 0.04793 0.05106 0.05380 0.05502 0.05563 Eigenvalues --- 0.05688 0.05772 0.06255 0.06711 0.08319 Eigenvalues --- 0.08709 0.09726 0.12066 0.13619 0.13832 Eigenvalues --- 0.14470 0.15284 0.15353 0.15821 0.15892 Eigenvalues --- 0.15967 0.16019 0.16045 0.16080 0.16131 Eigenvalues --- 0.16294 0.16464 0.17086 0.19706 0.20897 Eigenvalues --- 0.22059 0.22472 0.22801 0.23014 0.23487 Eigenvalues --- 0.23831 0.23994 0.24446 0.24899 0.25006 Eigenvalues --- 0.25077 0.25343 0.25513 0.26098 0.27294 Eigenvalues --- 0.28292 0.29163 0.30158 0.31658 0.32601 Eigenvalues --- 0.33535 0.33601 0.33625 0.33830 0.33914 Eigenvalues --- 0.34025 0.34068 0.34846 0.35039 0.35529 Eigenvalues --- 0.36502 0.37865 0.38500 0.38826 0.38879 Eigenvalues --- 0.38943 0.38954 0.39593 0.40300 0.41675 Eigenvalues --- 0.42055 0.42200 0.42983 0.43744 0.44225 Eigenvalues --- 0.44319 0.45483 0.46926 0.47139 0.48681 Eigenvalues --- 0.49237 0.50106 0.51667 0.52678 0.56307 Eigenvalues --- 0.56675 0.57344 0.57657 0.58518 0.63207 Eigenvalues --- 0.68033 0.76422 0.86202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.30472687D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86012 -1.00822 0.14809 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110934 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86441 0.00000 0.00001 -0.00002 -0.00000 2.86441 R2 2.63111 -0.00000 0.00002 -0.00004 -0.00002 2.63109 R3 2.77927 0.00000 0.00003 -0.00001 0.00002 2.77929 R4 2.03388 -0.00000 -0.00001 0.00001 0.00000 2.03388 R5 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R6 2.04636 -0.00000 0.00000 -0.00001 -0.00001 2.04635 R7 2.05027 -0.00000 -0.00001 0.00001 -0.00000 2.05027 R8 1.79244 0.00000 0.00001 -0.00000 0.00000 1.79244 R9 2.58490 0.00000 0.00002 -0.00000 0.00002 2.58492 R10 2.43415 0.00000 -0.00001 0.00000 -0.00001 2.43414 R11 2.51146 -0.00000 -0.00000 0.00000 -0.00000 2.51146 R12 2.72418 -0.00000 0.00000 0.00000 0.00000 2.72418 R13 2.58639 -0.00000 -0.00002 0.00001 -0.00001 2.58638 R14 2.58642 -0.00000 -0.00001 0.00002 0.00001 2.58643 R15 2.02349 -0.00000 -0.00000 -0.00000 -0.00000 2.02349 R16 2.64057 -0.00000 -0.00002 -0.00000 -0.00002 2.64054 R17 2.26991 0.00000 0.00001 -0.00001 0.00000 2.26992 R18 2.53700 -0.00000 0.00000 0.00002 0.00002 2.53702 R19 1.88094 -0.00000 -0.00001 0.00000 -0.00000 1.88093 R20 2.64668 0.00000 -0.00001 0.00002 0.00001 2.64669 R21 2.57302 -0.00000 0.00001 -0.00000 0.00001 2.57302 R22 2.60869 -0.00000 -0.00001 0.00001 0.00000 2.60869 R23 2.63159 0.00000 0.00002 -0.00001 0.00000 2.63160 R24 2.61385 -0.00000 -0.00001 0.00000 -0.00001 2.61384 R25 2.60798 -0.00000 -0.00000 0.00001 0.00000 2.60798 R26 2.02838 -0.00000 -0.00000 -0.00000 -0.00000 2.02838 R27 2.61685 0.00000 -0.00000 0.00001 0.00001 2.61686 R28 2.55736 0.00000 -0.00001 0.00002 0.00001 2.55737 R29 2.62483 0.00000 0.00000 -0.00000 0.00000 2.62483 R30 2.03052 -0.00000 -0.00000 0.00000 -0.00000 2.03052 R31 2.02778 -0.00000 -0.00000 0.00000 -0.00000 2.02778 R32 2.66677 -0.00001 -0.00004 0.00002 -0.00001 2.66675 R33 2.88513 0.00000 0.00002 -0.00001 0.00001 2.88514 R34 2.04597 0.00000 -0.00000 0.00001 0.00001 2.04597 R35 2.03987 -0.00000 0.00001 -0.00001 0.00000 2.03987 R36 2.73497 0.00000 -0.00001 0.00001 0.00000 2.73498 R37 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R38 2.04763 0.00000 0.00000 -0.00000 0.00000 2.04763 R39 1.88279 -0.00000 -0.00001 0.00000 -0.00000 1.88279 R40 2.59551 0.00001 -0.00003 0.00005 0.00002 2.59552 R41 2.38914 0.00001 0.00001 0.00001 0.00002 2.38916 R42 2.62108 0.00000 -0.00001 -0.00001 -0.00002 2.62106 R43 1.89349 0.00000 -0.00001 0.00001 0.00000 1.89349 R44 1.88616 -0.00000 -0.00001 -0.00000 -0.00001 1.88615 R45 1.88355 0.00000 -0.00001 0.00001 -0.00000 1.88355 A1 1.88513 -0.00000 0.00006 -0.00008 -0.00002 1.88511 A2 1.95301 0.00001 0.00002 -0.00000 0.00002 1.95302 A3 1.92449 0.00000 0.00000 0.00003 0.00003 1.92452 A4 1.91564 -0.00000 -0.00001 -0.00005 -0.00006 1.91558 A5 1.94511 0.00000 -0.00003 0.00005 0.00002 1.94512 A6 1.84121 -0.00000 -0.00005 0.00007 0.00001 1.84122 A7 1.91416 -0.00000 -0.00001 -0.00001 -0.00002 1.91413 A8 1.91661 0.00000 0.00004 -0.00004 -0.00000 1.91661 A9 1.93174 0.00000 -0.00004 0.00005 0.00001 1.93175 A10 1.90376 0.00000 -0.00001 0.00001 0.00000 1.90376 A11 1.89209 -0.00000 -0.00000 -0.00000 -0.00000 1.89209 A12 1.90510 0.00000 0.00002 -0.00000 0.00002 1.90511 A13 1.91233 -0.00000 0.00006 -0.00008 -0.00001 1.91232 A14 2.10707 -0.00000 -0.00002 0.00001 -0.00001 2.10706 A15 2.03484 -0.00000 0.00001 -0.00001 0.00000 2.03484 A16 2.11889 -0.00000 0.00002 0.00001 0.00003 2.11892 A17 2.12945 0.00000 -0.00003 0.00000 -0.00003 2.12943 A18 2.10470 0.00000 -0.00002 0.00001 -0.00001 2.10469 A19 2.13770 -0.00000 0.00003 -0.00002 0.00001 2.13771 A20 2.04064 0.00000 -0.00000 0.00001 0.00000 2.04064 A21 2.08455 0.00001 0.00003 0.00000 0.00003 2.08459 A22 2.07471 -0.00001 -0.00006 0.00001 -0.00004 2.07467 A23 2.11956 0.00000 0.00002 -0.00001 0.00000 2.11957 A24 2.04877 0.00000 0.00000 0.00000 0.00000 2.04878 A25 2.14822 -0.00000 -0.00002 0.00000 -0.00002 2.14820 A26 2.08619 0.00000 0.00002 -0.00000 0.00001 2.08620 A27 2.14885 -0.00000 0.00001 -0.00000 0.00001 2.14885 A28 2.09532 0.00000 0.00001 0.00000 0.00001 2.09533 A29 2.03901 -0.00000 -0.00002 0.00000 -0.00002 2.03899 A30 2.06990 -0.00000 -0.00005 0.00001 -0.00004 2.06986 A31 2.12298 0.00000 -0.00002 -0.00002 -0.00003 2.12295 A32 2.08896 0.00000 -0.00001 -0.00001 -0.00002 2.08894 A33 2.07255 0.00000 -0.00005 0.00000 -0.00004 2.07251 A34 2.08895 -0.00000 -0.00002 0.00001 -0.00001 2.08893 A35 2.10457 0.00000 0.00003 -0.00001 0.00002 2.10459 A36 2.08967 -0.00000 -0.00000 -0.00000 -0.00001 2.08966 A37 2.10976 0.00000 -0.00002 -0.00001 -0.00003 2.10973 A38 2.06278 -0.00000 -0.00000 0.00002 0.00001 2.06279 A39 2.11060 0.00000 0.00002 -0.00001 0.00002 2.11062 A40 2.07331 0.00000 -0.00002 0.00001 -0.00001 2.07330 A41 2.07918 -0.00000 0.00001 -0.00001 0.00000 2.07919 A42 2.13070 0.00000 0.00001 -0.00001 0.00000 2.13070 A43 2.09496 -0.00000 -0.00002 0.00001 -0.00001 2.09496 A44 1.99273 0.00000 0.00004 -0.00003 0.00001 1.99274 A45 2.19549 -0.00000 -0.00003 0.00002 -0.00001 2.19549 A46 2.11895 -0.00000 0.00001 -0.00001 -0.00000 2.11895 A47 2.08674 0.00000 0.00001 0.00000 0.00001 2.08675 A48 2.07748 -0.00000 -0.00001 0.00001 -0.00001 2.07748 A49 2.07887 0.00000 0.00001 -0.00000 0.00001 2.07888 A50 2.11168 0.00000 0.00001 -0.00001 0.00000 2.11168 A51 2.09259 -0.00000 -0.00002 0.00001 -0.00001 2.09258 A52 2.11066 0.00001 0.00002 0.00000 0.00002 2.11068 A53 1.93571 0.00000 0.00000 -0.00000 -0.00000 1.93571 A54 1.83658 0.00000 -0.00002 0.00006 0.00003 1.83662 A55 1.93590 0.00000 0.00003 -0.00003 0.00000 1.93590 A56 1.91988 -0.00000 -0.00002 0.00000 -0.00001 1.91986 A57 1.94055 0.00000 0.00002 -0.00002 -0.00001 1.94055 A58 1.89195 -0.00000 -0.00001 0.00000 -0.00001 1.89194 A59 1.97381 0.00000 -0.00000 0.00001 0.00001 1.97382 A60 1.92766 -0.00000 -0.00000 0.00000 0.00000 1.92766 A61 1.90435 -0.00000 0.00001 -0.00002 -0.00001 1.90434 A62 1.88915 -0.00000 -0.00000 0.00001 0.00000 1.88915 A63 1.88615 -0.00000 -0.00000 -0.00000 -0.00000 1.88615 A64 1.88003 0.00000 0.00000 0.00000 0.00000 1.88003 A65 2.02776 -0.00000 0.00003 -0.00003 -0.00000 2.02776 A66 2.10807 0.00000 -0.00001 0.00003 0.00003 2.10810 A67 2.00656 0.00000 0.00004 0.00000 0.00005 2.00660 A68 2.11663 0.00000 -0.00005 0.00005 -0.00000 2.11663 A69 1.95647 0.00000 0.00003 0.00001 0.00003 1.95650 A70 2.20997 -0.00000 0.00003 -0.00006 -0.00003 2.20994 A71 1.95651 0.00000 -0.00004 0.00004 0.00000 1.95651 A72 2.00447 0.00000 0.00008 -0.00003 0.00005 2.00452 A73 2.00243 0.00000 0.00003 0.00002 0.00005 2.00247 A74 1.95508 0.00000 0.00005 -0.00001 0.00004 1.95512 D1 1.05532 0.00000 0.00000 0.00023 0.00024 1.05555 D2 -3.13606 0.00000 0.00001 0.00021 0.00022 -3.13584 D3 -1.03150 0.00000 0.00004 0.00021 0.00025 -1.03125 D4 -3.11746 -0.00000 0.00005 0.00011 0.00017 -3.11730 D5 -1.02565 -0.00000 0.00006 0.00009 0.00015 -1.02550 D6 1.07891 -0.00000 0.00009 0.00009 0.00018 1.07908 D7 -1.07394 0.00000 -0.00000 0.00021 0.00021 -1.07372 D8 1.01787 0.00000 0.00001 0.00019 0.00020 1.01807 D9 3.12243 0.00000 0.00004 0.00019 0.00022 3.12266 D10 -2.89590 0.00000 0.00009 -0.00000 0.00009 -2.89581 D11 1.25375 -0.00000 0.00003 0.00008 0.00012 1.25387 D12 -0.77940 0.00000 0.00012 0.00001 0.00013 -0.77927 D13 -1.38365 0.00000 -0.00033 0.00021 -0.00011 -1.38377 D14 1.65928 0.00000 -0.00042 0.00023 -0.00018 1.65910 D15 0.70897 -0.00000 -0.00024 0.00008 -0.00017 0.70881 D16 -2.53128 0.00000 -0.00033 0.00010 -0.00023 -2.53151 D17 2.80652 -0.00000 -0.00031 0.00014 -0.00017 2.80635 D18 -0.43374 -0.00000 -0.00040 0.00016 -0.00024 -0.43397 D19 0.06075 -0.00000 0.00010 -0.00001 0.00009 0.06084 D20 -3.08525 -0.00000 0.00009 -0.00004 0.00005 -3.08520 D21 -0.00896 0.00000 0.00002 -0.00001 0.00000 -0.00896 D22 3.13790 0.00000 -0.00004 0.00006 0.00002 3.13792 D23 0.00639 -0.00000 0.00012 -0.00008 0.00004 0.00644 D24 -3.11623 -0.00000 -0.00006 0.00006 0.00000 -3.11623 D25 -3.13669 -0.00000 0.00038 -0.00010 0.00028 -3.13641 D26 0.02387 0.00000 0.00021 0.00004 0.00024 0.02411 D27 -0.02638 0.00000 -0.00013 0.00005 -0.00007 -0.02646 D28 3.11010 0.00000 -0.00007 -0.00001 -0.00009 3.11001 D29 3.11671 0.00000 -0.00039 0.00008 -0.00031 3.11640 D30 -0.02999 0.00000 -0.00034 0.00001 -0.00033 -0.03032 D31 -3.05439 0.00000 0.00140 0.00009 0.00149 -3.05290 D32 0.08562 0.00000 0.00168 0.00006 0.00174 0.08737 D33 3.08728 0.00000 -0.00010 0.00008 -0.00002 3.08726 D34 0.04697 0.00000 -0.00001 0.00006 0.00005 0.04702 D35 -0.07226 -0.00000 0.00007 -0.00005 0.00002 -0.07224 D36 -3.11257 -0.00000 0.00016 -0.00007 0.00009 -3.11248 D37 -3.12150 -0.00000 -0.00001 -0.00004 -0.00005 -3.12155 D38 0.02434 -0.00000 -0.00001 -0.00001 -0.00002 0.02432 D39 -0.08062 0.00000 -0.00010 -0.00002 -0.00012 -0.08074 D40 3.06521 0.00000 -0.00010 0.00001 -0.00008 3.06513 D41 0.01245 0.00000 0.00064 0.00001 0.00065 0.01310 D42 3.09805 -0.00000 -0.00108 -0.00014 -0.00123 3.09682 D43 -3.12420 0.00000 0.00059 0.00007 0.00066 -3.12354 D44 -0.03860 -0.00000 -0.00114 -0.00008 -0.00121 -0.03981 D45 0.05095 0.00000 0.00127 0.00008 0.00135 0.05230 D46 -3.09155 0.00000 0.00127 0.00005 0.00132 -3.09023 D47 3.13595 -0.00000 -0.00048 -0.00008 -0.00055 3.13540 D48 -0.00654 -0.00000 -0.00048 -0.00010 -0.00058 -0.00712 D49 -0.07302 -0.00000 -0.00156 -0.00006 -0.00162 -0.07464 D50 3.07869 -0.00000 -0.00143 -0.00000 -0.00143 3.07725 D51 0.00696 0.00000 0.00014 -0.00000 0.00013 0.00710 D52 3.13817 -0.00000 0.00001 -0.00006 -0.00006 3.13811 D53 -3.13373 0.00000 0.00014 0.00002 0.00016 -3.13357 D54 -0.00253 -0.00000 0.00001 -0.00004 -0.00003 -0.00256 D55 -3.14039 0.00000 0.00003 0.00004 0.00007 -3.14032 D56 0.00283 0.00000 0.00001 0.00006 0.00007 0.00290 D57 0.00030 0.00000 0.00003 0.00001 0.00004 0.00034 D58 -3.13966 -0.00000 0.00001 0.00003 0.00004 -3.13963 D59 3.13311 -0.00000 -0.00016 -0.00003 -0.00020 3.13292 D60 -0.00875 -0.00000 -0.00013 -0.00004 -0.00017 -0.00892 D61 0.00164 0.00000 -0.00004 0.00002 -0.00001 0.00163 D62 -3.14022 0.00000 -0.00000 0.00002 0.00002 -3.14020 D63 0.00149 0.00000 0.00003 0.00001 0.00004 0.00153 D64 3.13825 0.00000 0.00003 -0.00001 0.00002 3.13827 D65 -3.13982 0.00000 -0.00000 0.00001 0.00001 -3.13981 D66 -0.00306 -0.00000 -0.00000 -0.00001 -0.00001 -0.00308 D67 0.00274 0.00000 -0.00004 0.00002 -0.00002 0.00272 D68 -3.12906 -0.00000 -0.00001 -0.00000 -0.00002 -3.12908 D69 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D70 0.01070 0.00000 0.00001 -0.00002 -0.00001 0.01069 D71 -3.00620 -0.00000 -0.00005 0.00013 0.00009 -3.00612 D72 0.13713 -0.00000 -0.00007 0.00015 0.00008 0.13721 D73 -0.00367 -0.00000 0.00001 -0.00003 -0.00003 -0.00370 D74 3.12824 -0.00000 -0.00002 -0.00001 -0.00003 3.12821 D75 -3.14046 -0.00000 0.00001 -0.00001 -0.00000 -3.14046 D76 -0.00855 0.00000 -0.00002 0.00001 -0.00000 -0.00855 D77 -1.52562 -0.00000 0.00008 -0.00018 -0.00010 -1.52572 D78 2.68216 0.00000 0.00011 -0.00022 -0.00011 2.68206 D79 0.63979 -0.00000 0.00012 -0.00024 -0.00012 0.63967 D80 -3.12999 -0.00000 -0.00005 0.00005 -0.00000 -3.13000 D81 1.03309 -0.00000 -0.00004 0.00003 -0.00001 1.03308 D82 -1.03032 -0.00000 -0.00005 0.00004 -0.00001 -1.03032 D83 -1.10551 0.00000 -0.00009 0.00011 0.00003 -1.10548 D84 3.05757 0.00000 -0.00008 0.00010 0.00002 3.05759 D85 0.99417 0.00000 -0.00009 0.00011 0.00002 0.99419 D86 0.99044 -0.00000 -0.00010 0.00010 0.00000 0.99044 D87 -1.12967 -0.00000 -0.00009 0.00009 -0.00000 -1.12967 D88 3.09012 -0.00000 -0.00010 0.00010 -0.00000 3.09011 D89 1.25711 0.00000 0.00014 -0.00004 0.00010 1.25721 D90 -1.31171 -0.00000 0.00000 -0.00004 -0.00004 -1.31174 D91 -2.88440 0.00000 0.00013 -0.00002 0.00011 -2.88430 D92 0.82996 -0.00000 -0.00001 -0.00002 -0.00003 0.82993 D93 -0.85292 0.00000 0.00013 -0.00002 0.00011 -0.85281 D94 2.86145 -0.00000 -0.00001 -0.00002 -0.00003 2.86142 D95 -0.05518 0.00000 -0.00009 0.00010 0.00001 -0.05516 D96 3.07130 -0.00000 0.00003 -0.00007 -0.00004 3.07126 D97 -2.63049 -0.00000 -0.00022 0.00011 -0.00011 -2.63061 D98 0.49598 -0.00000 -0.00011 -0.00006 -0.00016 0.49582 D99 -3.03840 -0.00000 0.00007 -0.00013 -0.00007 -3.03846 D100 0.12065 0.00000 -0.00006 0.00005 -0.00001 0.12064 D101 0.66803 -0.00000 -0.00035 0.00018 -0.00017 0.66786 D102 2.97054 0.00000 -0.00016 0.00015 -0.00002 2.97052 D103 -2.48966 -0.00000 -0.00023 0.00000 -0.00023 -2.48988 D104 -0.18715 0.00000 -0.00005 -0.00002 -0.00007 -0.18722 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004369 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-5.649922D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.394421 -6.821509 1.951579 2 6 0 6.845067 -6.983893 3.389681 3 8 0 5.455252 -7.812904 1.680225 4 7 0 6.039664 -3.253450 1.005931 5 6 0 3.975385 -4.049351 1.939636 6 6 0 4.512178 -5.255503 2.092323 7 7 0 5.803457 -5.496910 1.708132 8 6 0 6.614454 -4.479741 1.198089 9 1 0 7.238394 -6.886388 1.286832 10 1 0 7.295646 -7.960186 3.522671 11 1 0 7.574028 -6.221368 3.634232 12 1 0 6.001774 -6.900577 4.067205 13 1 0 5.319314 -7.873876 0.743481 14 6 0 4.817150 -3.038438 1.350039 15 8 0 7.765790 -4.711033 0.945539 16 7 0 4.267808 -1.828407 1.159128 17 8 0 2.687930 -3.787912 2.323464 18 1 0 4.820702 -1.115088 0.739365 19 6 0 2.926722 -1.572840 1.471810 20 6 0 2.157890 -2.564526 2.047246 21 6 0 0.832037 -2.338811 2.370305 22 6 0 2.362709 -0.327140 1.208359 23 6 0 0.284972 -1.099812 2.105281 24 6 0 1.035946 -0.086408 1.523581 25 8 0 3.214942 0.558529 0.642041 26 1 0 0.582593 0.863950 1.316855 27 6 0 2.845133 1.908646 0.463527 28 6 0 2.117582 2.103257 -0.864540 29 1 0 3.776564 2.460571 0.459840 30 1 0 2.246028 2.256832 1.291208 31 7 0 1.729475 3.476964 -1.103168 32 1 0 1.230494 1.490430 -0.901631 33 1 0 2.767368 1.792170 -1.673923 34 1 0 2.466872 4.110639 -1.320822 35 1 0 3.964829 -6.081278 2.498623 36 1 0 0.261327 -3.130042 2.817936 37 1 0 -0.744675 -0.911955 2.348377 38 6 0 0.665310 4.032828 -0.436046 39 7 0 -0.041048 3.348653 0.358550 40 7 0 0.508076 5.378368 -0.733682 41 1 0 -0.833236 3.861332 0.695573 42 1 0 0.684610 5.620796 -1.685672 43 1 0 -0.336935 5.784380 -0.395181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515779 0.000000 3 O 1.392313 2.353951 0.000000 4 N 3.708254 4.499683 4.645949 0.000000 5 C 3.679231 4.353072 4.052362 2.401356 0.000000 6 C 2.452554 3.180069 2.756722 2.742568 1.329008 7 N 1.470737 2.474606 2.342191 2.362625 2.343260 8 C 2.469825 3.335721 3.561767 1.367881 2.774853 9 H 1.076285 2.141539 2.047629 3.835897 4.372890 10 H 2.139421 1.083446 2.608323 5.483141 5.368870 11 H 2.140786 1.082882 3.292467 4.250973 4.532057 12 H 2.153207 1.084954 2.613179 4.761761 4.094177 13 H 1.929464 3.181566 0.948517 4.683601 4.226573 14 C 4.142615 4.882540 4.828222 1.288091 1.441575 15 O 2.710512 3.462290 3.936998 2.260024 3.974069 16 N 5.484663 6.180345 6.123379 2.278966 2.372192 17 O 4.804069 5.350971 4.926702 3.640832 1.368654 18 H 6.042293 6.750193 6.793278 2.475786 3.281023 19 C 6.309012 6.950622 6.736119 3.568178 2.729773 20 C 6.006600 6.580468 6.209088 4.077636 2.349377 21 C 7.156118 7.666318 7.198335 5.460536 3.604449 22 C 7.680098 8.316372 8.113146 4.703643 4.121934 23 C 8.371786 8.905443 8.483989 6.242051 4.727194 24 C 8.617309 9.208881 8.902446 5.944350 4.951597 25 O 8.141802 8.809963 8.727985 4.758429 4.847121 26 H 9.656423 10.252015 9.958045 6.843192 6.003284 27 C 9.540825 10.180328 10.139113 6.094789 6.241321 28 C 10.289477 11.091610 10.767829 6.897514 7.012091 29 H 9.758866 10.353626 10.481013 6.170078 6.678953 30 H 10.003076 10.533079 10.575919 6.695989 6.571079 31 N 11.711180 12.481366 12.210234 8.265863 8.423075 32 H 10.192903 11.034171 10.538814 7.019352 6.804146 33 H 10.024732 10.921859 10.522951 6.583906 6.974273 34 H 12.068393 12.823652 12.653363 8.509313 8.915808 35 H 2.598099 3.147137 2.426865 3.811782 2.107440 36 H 7.210572 7.650143 7.085228 6.057043 3.925655 37 H 9.276151 9.775322 9.301002 7.301508 5.682367 38 C 12.503603 13.198246 12.951584 9.168032 9.051081 39 N 12.140230 12.781542 12.511455 8.998995 8.565163 40 N 13.809297 14.490862 14.293746 10.398702 10.394746 41 H 12.959154 13.558520 13.296707 9.897130 9.340741 42 H 14.164832 14.919403 14.647614 10.708574 10.838994 43 H 14.481950 15.130602 14.924573 11.149282 10.988618 6 7 8 9 10 6 C 0.000000 7 N 1.368679 0.000000 8 C 2.412680 1.397316 0.000000 9 H 3.277325 2.041369 2.487796 0.000000 10 H 4.136290 3.403954 4.240424 2.480987 0.000000 11 H 3.561642 2.714704 3.144652 2.462761 1.764491 12 H 2.970744 2.752242 3.803636 3.043010 1.758805 13 H 3.053968 2.610539 3.661176 2.225586 3.411339 14 C 2.357832 2.673035 2.308840 4.546773 5.923417 15 O 3.492499 2.247198 1.201188 2.264243 4.173683 16 N 3.560275 4.014665 3.540880 5.867185 7.235526 17 O 2.352686 3.606358 4.142787 5.601954 6.330640 18 H 4.366775 4.593984 3.840425 6.281152 7.792786 19 C 4.057180 4.871322 4.703654 6.845329 8.005730 20 C 3.575760 4.690845 4.924436 6.713289 7.595166 21 C 4.704020 5.926810 6.276465 7.930686 8.643265 22 C 5.448887 6.230171 5.943192 8.173261 9.378341 23 C 5.927833 7.067239 7.232513 9.083193 9.910765 24 C 6.255173 7.213650 7.108239 9.206853 10.255563 25 O 6.130996 6.671230 6.103281 8.487091 9.875154 26 H 7.313733 8.238389 8.059310 10.216082 11.304693 27 C 7.533727 8.071120 7.453781 9.865658 11.249856 28 C 8.284231 8.829885 8.234814 10.567159 12.138075 29 H 7.921106 8.305903 7.534359 10.001692 11.417401 30 H 7.887484 8.541057 8.029523 10.417400 11.613162 31 N 9.706213 10.248471 9.616026 11.977452 13.534734 32 H 8.077179 8.749044 8.308958 10.538279 12.069576 33 H 8.179161 8.589926 7.898443 10.201643 11.942292 34 H 10.176318 10.611897 9.866204 12.267921 13.873762 35 H 1.070783 2.084926 3.358098 3.582300 3.958954 36 H 4.807685 6.127719 6.693864 8.070557 8.562044 37 H 6.823964 8.019337 8.258876 10.027469 10.756547 38 C 10.366491 11.036936 10.513160 12.860911 14.264121 39 N 9.887837 10.687543 10.309426 12.593969 13.846608 40 N 11.708901 12.339984 11.755931 14.135201 15.559713 41 H 10.660255 11.517277 11.193485 13.454155 14.622568 42 H 12.133318 12.701334 12.062337 14.429744 15.977349 43 H 12.311807 13.015216 12.498500 14.858100 16.202436 11 12 13 14 15 11 H 0.000000 12 H 1.766571 0.000000 13 H 4.021313 3.529902 0.000000 14 C 4.790506 4.868515 4.899137 0.000000 15 O 3.089814 4.201268 4.003704 3.414040 0.000000 16 N 6.029538 6.098398 6.150294 1.342534 4.537734 17 O 5.613712 4.869381 5.110345 2.458220 5.341862 18 H 6.483452 6.778004 6.777156 2.017972 4.652620 19 C 6.919705 6.676585 6.779233 2.395104 5.791527 20 C 6.724995 6.136531 6.315346 2.789687 6.104898 21 C 7.882017 7.100377 7.308840 4.172714 7.465542 22 C 8.233141 8.039021 8.118549 3.659985 6.962820 23 C 9.038714 8.377340 8.549095 4.986912 8.387404 24 C 9.210813 8.806949 8.921908 4.800219 8.186091 25 O 8.597780 8.668128 8.691612 4.000813 6.969262 26 H 10.220182 9.860011 9.955646 5.758577 9.100364 27 C 9.925368 10.027626 10.094438 5.398925 8.262285 28 C 10.922963 10.976251 10.600943 6.215228 9.034002 29 H 9.993676 10.275978 10.452814 5.666955 8.220811 30 H 10.283833 10.279588 10.600771 5.886766 8.895977 31 N 12.274338 12.356320 12.047349 7.615932 10.376782 32 H 10.967511 10.856493 10.349641 6.200384 9.196754 33 H 10.746966 10.908061 10.285364 6.056462 8.610311 34 H 12.545356 12.758261 12.491051 7.985400 10.537401 35 H 3.786231 2.698304 2.851063 3.362227 4.328620 36 H 7.981117 6.980712 7.238132 4.787342 7.894452 37 H 9.952090 9.183275 9.371019 6.037592 9.424912 38 C 13.017145 12.972912 12.838248 8.392298 11.348158 39 N 12.661151 12.462604 12.442941 8.085794 11.236094 40 N 14.267453 14.282917 14.175754 9.682595 12.541540 41 H 13.452830 13.187264 13.250331 8.942148 12.144594 42 H 14.697016 14.769989 14.473680 10.063586 12.798948 43 H 14.931760 14.866077 14.826923 10.365930 13.326867 16 17 18 19 20 16 N 0.000000 17 O 2.773329 0.000000 18 H 0.995348 3.768564 0.000000 19 C 1.400570 2.385138 2.081627 0.000000 20 C 2.404658 1.361584 3.301816 1.380460 0.000000 21 C 3.678585 2.355085 4.479610 2.404519 1.383185 22 C 2.426031 3.650503 2.623460 1.392582 2.398245 23 C 4.158009 3.612159 4.736961 2.757514 2.378356 24 C 3.689487 4.131585 3.999693 2.405659 2.770208 25 O 2.659581 4.690040 2.321406 2.305281 3.584053 26 H 4.566670 5.204376 4.712924 3.384804 3.843108 27 C 4.058747 5.994568 3.622419 3.625470 4.794761 28 C 4.916980 6.722689 4.498568 4.430229 5.501666 29 H 4.373289 6.610731 3.735464 4.244375 5.512855 30 H 4.560068 6.148152 4.278238 3.893887 4.881071 31 N 6.301435 8.089430 5.834171 5.793482 6.827023 32 H 4.948402 6.355018 4.729818 4.230134 5.098883 33 H 4.835916 6.864600 4.300266 4.609157 5.761889 34 H 6.683247 8.701540 6.090410 6.349188 7.483126 35 H 4.469111 2.630718 5.337654 4.738989 3.979486 36 H 4.527449 2.562362 5.400777 3.367680 2.123847 37 H 5.232513 4.478229 5.796862 3.832010 3.353589 38 C 7.062340 8.536385 6.719367 6.338565 7.205526 39 N 6.783002 7.889155 6.611097 5.853896 6.530904 40 N 8.346013 9.905484 7.933069 7.683316 8.575840 41 H 7.655630 8.576688 7.532176 6.653575 7.215644 42 H 8.742015 10.421624 8.268021 8.169771 9.116179 43 H 9.031836 10.400462 8.688559 8.262312 9.049521 21 22 23 24 25 21 C 0.000000 22 C 2.782067 0.000000 23 C 1.380086 2.391335 0.000000 24 C 2.414920 1.384781 1.389001 0.000000 25 O 4.130341 1.353302 3.670952 2.437433 0.000000 26 H 3.380778 2.144594 2.136950 1.073055 2.734578 27 C 5.072400 2.405462 4.277919 2.894324 1.411184 28 C 5.643476 3.203721 4.736871 3.415801 2.420779 29 H 5.945939 3.214125 5.251192 3.889683 1.991577 30 H 4.927855 2.587932 3.971840 2.647465 2.060206 31 N 6.833275 4.496148 5.773007 4.480894 3.710745 32 H 5.052467 3.006249 4.079815 2.899297 2.681305 33 H 6.096416 3.600386 5.367330 4.092788 2.661933 34 H 7.608713 5.108962 6.606639 5.268148 4.126733 35 H 4.882305 6.110783 6.205728 6.742960 6.935147 36 H 1.073373 3.855231 2.151805 3.396924 5.202299 37 H 2.126599 3.361174 1.074505 2.128950 4.555489 38 C 6.964279 4.959289 5.739947 4.576638 4.442257 39 N 6.095628 4.473441 4.790219 3.783762 4.297281 40 N 8.324335 6.305872 7.076462 5.936133 5.696542 41 H 6.634730 5.293422 5.277369 4.445683 5.224856 42 H 8.934653 6.824176 7.726423 6.557051 6.119426 43 H 8.660291 6.870960 7.350590 6.327132 6.403216 26 27 28 29 30 26 H 0.000000 27 C 2.634130 0.000000 28 C 2.941183 1.526750 0.000000 29 H 3.672210 1.082682 2.152644 0.000000 30 H 2.169745 1.079452 2.165026 1.753632 0.000000 31 N 3.741616 2.481703 1.447287 2.768866 2.736528 32 H 2.394563 2.155370 1.078823 3.045858 2.535198 33 H 3.818323 2.142034 1.083558 2.453198 3.046262 34 H 4.587901 2.859328 2.088008 2.758400 3.210619 35 H 7.814876 8.320710 9.039347 8.783807 8.598616 36 H 4.278834 6.132509 6.662862 7.012308 5.940399 37 H 2.445305 4.939146 5.254223 5.948287 4.483651 38 C 3.622332 3.173800 2.452742 3.599236 2.938747 39 N 2.735146 3.227178 2.776084 3.920856 2.700488 40 N 4.958854 4.351335 3.651573 4.541041 4.106659 41 H 3.372664 4.170998 3.772546 4.823687 3.522934 42 H 5.626114 4.802809 3.885967 4.914308 4.755638 43 H 5.290295 5.087657 4.449226 5.357205 4.686064 31 32 33 34 35 31 N 0.000000 32 H 2.058134 0.000000 33 H 2.059494 1.746271 0.000000 34 H 0.996330 2.927430 2.364376 0.000000 35 H 10.456084 8.738940 8.990842 10.986683 0.000000 36 H 7.821958 6.010260 7.119354 8.626772 4.746333 37 H 6.107142 4.498366 5.985452 7.000251 6.994562 38 C 1.373492 2.645749 3.312330 2.008609 11.036042 39 N 2.299529 2.580284 3.800103 3.112969 10.466639 40 N 2.289907 3.958050 4.341575 2.405983 12.398404 41 H 3.154472 3.525793 4.781243 3.875399 11.186058 42 H 2.455009 4.239414 4.358485 2.364349 12.853275 43 H 3.177336 4.599058 5.216284 3.394047 12.948865 36 37 38 39 40 36 H 0.000000 37 H 2.480410 0.000000 38 C 7.877709 5.847388 0.000000 39 N 6.936388 4.754711 1.264287 0.000000 40 N 9.223227 7.115943 1.387008 2.369442 0.000000 41 H 7.387949 5.052116 1.885633 1.001991 2.478565 42 H 9.850828 7.809817 2.020787 3.141346 0.998108 43 H 9.494680 7.248052 2.018440 2.566793 0.996731 41 42 43 41 H 0.000000 42 H 3.327145 0.000000 43 H 2.265871 1.653990 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.914176 -0.340103 -0.271378 2 6 0 -6.550721 -0.010273 1.064141 3 8 0 -6.275732 0.653185 -1.177575 4 7 0 -2.486187 -1.697389 0.125875 5 6 0 -2.393683 0.697988 -0.015970 6 6 0 -3.713939 0.737956 -0.162910 7 7 0 -4.448511 -0.416817 -0.176468 8 6 0 -3.849393 -1.664124 0.017892 9 1 0 -6.231932 -1.312509 -0.605812 10 1 0 -7.628755 0.013032 0.958516 11 1 0 -6.282850 -0.763608 1.794460 12 1 0 -6.219942 0.960979 1.416814 13 1 0 -6.078365 0.365601 -2.059633 14 6 0 -1.798493 -0.608275 0.116556 15 8 0 -4.536094 -2.647820 0.078203 16 7 0 -0.461429 -0.656388 0.227653 17 8 0 -1.643566 1.842565 0.005979 18 1 0 -0.021527 -1.545909 0.304831 19 6 0 0.322834 0.502495 0.168349 20 6 0 -0.287033 1.735635 0.053911 21 6 0 0.462332 2.896864 -0.002662 22 6 0 1.711917 0.421660 0.224922 23 6 0 1.838039 2.803644 0.055435 24 6 0 2.476204 1.574963 0.166848 25 8 0 2.189680 -0.839776 0.334236 26 1 0 3.547863 1.529740 0.197665 27 6 0 3.561128 -1.078519 0.565698 28 6 0 4.332859 -1.141591 -0.750136 29 1 0 3.602397 -2.038022 1.065549 30 1 0 3.976192 -0.332219 1.225981 31 7 0 5.745139 -1.400337 -0.568047 32 1 0 4.226525 -0.216065 -1.294151 33 1 0 3.922449 -1.934220 -1.364466 34 1 0 5.990036 -2.323942 -0.285821 35 1 0 -4.250638 1.655475 -0.292093 36 1 0 -0.041920 3.840351 -0.090370 37 1 0 2.432370 3.697632 0.009414 38 6 0 6.588270 -0.413837 -0.118126 39 7 0 6.170555 0.760588 0.093206 40 7 0 7.880206 -0.879850 0.075581 41 1 0 6.915155 1.389337 0.326087 42 1 0 8.196078 -1.536219 -0.606786 43 1 0 8.557278 -0.170236 0.253043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6637009 0.0794342 0.0724720 Standard basis: 6-31G(d) (6D, 7F) There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 411 symmetry adapted basis functions of A symmetry. 411 basis functions, 772 primitive gaussians, 411 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2146.1514880520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 411 RedAO= T EigKep= 2.86D-04 NBF= 411 NBsUse= 411 1.00D-06 EigRej= -1.00D+00 NBFU= 411 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000019 0.000004 0.000001 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(RHF) = -1204.64803467 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0014 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 -0.000005852 0.000002312 0.000007140 2 6 0.000004132 0.000001644 -0.000001036 3 8 -0.000000225 -0.000007142 -0.000005590 4 7 0.000001603 -0.000000458 0.000000084 5 6 0.000001888 0.000002966 -0.000001022 6 6 0.000003731 -0.000003355 -0.000003921 7 7 0.000000455 0.000003272 0.000001338 8 6 -0.000000801 0.000004159 -0.000000513 9 1 -0.000000682 0.000001292 0.000001251 10 1 0.000000195 -0.000000440 0.000000685 11 1 0.000001306 -0.000000082 0.000001721 12 1 -0.000000312 0.000000488 -0.000002238 13 1 -0.000002475 -0.000001742 -0.000000614 14 6 -0.000004213 -0.000000515 0.000000486 15 8 0.000000104 -0.000001576 0.000000452 16 7 -0.000000582 -0.000000280 -0.000000634 17 8 -0.000001074 0.000000360 0.000000837 18 1 -0.000000001 -0.000000801 0.000000054 19 6 0.000001560 0.000000960 0.000000213 20 6 0.000002610 -0.000000562 0.000001032 21 6 -0.000000775 0.000001473 -0.000000680 22 6 -0.000002801 -0.000000784 -0.000001293 23 6 -0.000000535 -0.000001974 0.000000540 24 6 0.000003310 0.000002056 -0.000000754 25 8 -0.000000845 0.000003406 0.000000418 26 1 -0.000000210 -0.000000063 -0.000000389 27 6 -0.000000546 -0.000004024 0.000001433 28 6 -0.000001895 0.000002015 -0.000000841 29 1 0.000000099 -0.000000445 0.000000282 30 1 0.000000118 0.000001131 -0.000000353 31 7 -0.000004179 0.000000862 0.000001749 32 1 -0.000000438 -0.000000769 0.000000331 33 1 -0.000000109 -0.000000057 0.000000346 34 1 -0.000001464 0.000001018 0.000000642 35 1 -0.000000057 0.000000228 0.000000839 36 1 0.000000114 -0.000000379 0.000000015 37 1 0.000000231 0.000000074 -0.000000036 38 6 0.000002536 -0.000004196 0.000006645 39 7 0.000003267 -0.000001191 -0.000003075 40 7 0.000001555 0.000002266 -0.000003354 41 1 0.000000884 -0.000000281 -0.000001531 42 1 0.000000028 0.000000239 -0.000001040 43 1 0.000000345 -0.000001106 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007142 RMS 0.000002079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009358 RMS 0.000001563 Search for a local minimum. Step number 52 out of a maximum of 233 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -4.88D-09 DEPred=-5.65D-09 R= 8.63D-01 Trust test= 8.63D-01 RLast= 4.41D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 1 1 1 0 0 1 1 1 1 1 -1 1 1 1 1 1 ITU= 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00041 0.00227 0.00281 0.00301 0.00453 Eigenvalues --- 0.00541 0.00672 0.00786 0.00809 0.01033 Eigenvalues --- 0.01263 0.01311 0.01447 0.01469 0.01603 Eigenvalues --- 0.01843 0.01863 0.01944 0.02107 0.02142 Eigenvalues --- 0.02291 0.02319 0.02332 0.02576 0.02673 Eigenvalues --- 0.02768 0.02869 0.03192 0.03394 0.04234 Eigenvalues --- 0.04800 0.05182 0.05382 0.05497 0.05561 Eigenvalues --- 0.05688 0.05746 0.06481 0.06758 0.08351 Eigenvalues --- 0.08685 0.09726 0.12035 0.13623 0.13887 Eigenvalues --- 0.14481 0.15297 0.15438 0.15763 0.15881 Eigenvalues --- 0.15951 0.16006 0.16053 0.16070 0.16138 Eigenvalues --- 0.16245 0.16530 0.17215 0.19698 0.21006 Eigenvalues --- 0.22047 0.22488 0.22798 0.23121 0.23508 Eigenvalues --- 0.23757 0.23986 0.24613 0.24888 0.24990 Eigenvalues --- 0.25095 0.25298 0.25494 0.26089 0.27243 Eigenvalues --- 0.28480 0.29165 0.30070 0.31158 0.32407 Eigenvalues --- 0.33543 0.33599 0.33624 0.33777 0.33828 Eigenvalues --- 0.33956 0.34082 0.34841 0.35035 0.35517 Eigenvalues --- 0.36483 0.38092 0.38637 0.38852 0.38889 Eigenvalues --- 0.38953 0.39073 0.39469 0.39966 0.41647 Eigenvalues --- 0.42036 0.42426 0.43386 0.43898 0.44014 Eigenvalues --- 0.44537 0.45644 0.46693 0.47216 0.48659 Eigenvalues --- 0.49234 0.50146 0.51790 0.52928 0.56473 Eigenvalues --- 0.56666 0.57398 0.57702 0.58507 0.62559 Eigenvalues --- 0.67981 0.76535 0.86230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.62299640D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02042 -0.02968 0.00925 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86441 0.00000 -0.00000 0.00000 -0.00000 2.86441 R2 2.63109 0.00001 -0.00000 0.00002 0.00002 2.63111 R3 2.77929 0.00000 0.00000 0.00000 0.00000 2.77929 R4 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R5 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R6 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 R7 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R8 1.79244 0.00000 0.00000 0.00000 0.00000 1.79244 R9 2.58492 -0.00000 -0.00000 -0.00000 -0.00000 2.58492 R10 2.43414 0.00000 0.00000 0.00000 0.00000 2.43414 R11 2.51146 0.00000 0.00000 0.00000 0.00000 2.51146 R12 2.72418 -0.00000 -0.00000 -0.00001 -0.00001 2.72418 R13 2.58638 0.00000 -0.00000 0.00000 0.00000 2.58638 R14 2.58643 -0.00000 -0.00000 -0.00001 -0.00001 2.58642 R15 2.02349 0.00000 -0.00000 0.00000 0.00000 2.02349 R16 2.64054 0.00000 0.00000 0.00000 0.00000 2.64055 R17 2.26992 0.00000 -0.00000 -0.00000 -0.00000 2.26992 R18 2.53702 -0.00000 0.00000 -0.00000 -0.00000 2.53702 R19 1.88093 -0.00000 -0.00000 -0.00000 -0.00000 1.88093 R20 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R21 2.57302 -0.00000 0.00000 -0.00000 -0.00000 2.57302 R22 2.60869 -0.00000 0.00000 -0.00000 -0.00000 2.60869 R23 2.63160 -0.00000 -0.00000 0.00000 0.00000 2.63160 R24 2.61384 0.00000 -0.00000 0.00000 0.00000 2.61384 R25 2.60798 -0.00000 0.00000 -0.00000 -0.00000 2.60798 R26 2.02838 0.00000 -0.00000 0.00000 0.00000 2.02838 R27 2.61686 -0.00000 0.00000 -0.00001 -0.00001 2.61685 R28 2.55737 -0.00000 0.00000 -0.00000 -0.00000 2.55737 R29 2.62483 0.00000 0.00000 0.00000 0.00000 2.62483 R30 2.03052 -0.00000 -0.00000 -0.00000 -0.00000 2.03052 R31 2.02778 0.00000 -0.00000 -0.00000 -0.00000 2.02778 R32 2.66675 -0.00000 -0.00000 -0.00001 -0.00001 2.66674 R33 2.88514 -0.00000 0.00000 0.00000 0.00000 2.88514 R34 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R35 2.03987 0.00000 -0.00000 0.00000 0.00000 2.03987 R36 2.73498 -0.00000 -0.00000 -0.00001 -0.00001 2.73497 R37 2.03868 0.00000 -0.00000 0.00000 0.00000 2.03868 R38 2.04763 -0.00000 0.00000 -0.00000 -0.00000 2.04763 R39 1.88279 -0.00000 -0.00000 -0.00000 -0.00000 1.88279 R40 2.59552 -0.00001 0.00000 -0.00002 -0.00002 2.59551 R41 2.38916 -0.00000 0.00000 -0.00001 -0.00000 2.38915 R42 2.62106 0.00000 0.00000 0.00001 0.00001 2.62107 R43 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 R44 1.88615 0.00000 -0.00000 0.00000 0.00000 1.88615 R45 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A1 1.88511 0.00000 -0.00000 0.00002 0.00002 1.88513 A2 1.95302 -0.00000 0.00000 0.00000 0.00000 1.95303 A3 1.92452 -0.00000 0.00000 -0.00002 -0.00002 1.92450 A4 1.91558 0.00000 -0.00000 0.00003 0.00003 1.91561 A5 1.94512 -0.00000 0.00000 -0.00001 -0.00001 1.94511 A6 1.84122 -0.00000 0.00000 -0.00002 -0.00002 1.84120 A7 1.91413 0.00000 -0.00000 0.00000 0.00000 1.91414 A8 1.91661 0.00000 -0.00000 0.00001 0.00001 1.91662 A9 1.93175 -0.00000 0.00000 -0.00002 -0.00002 1.93173 A10 1.90376 -0.00000 0.00000 -0.00000 -0.00000 1.90376 A11 1.89209 0.00000 -0.00000 0.00000 0.00000 1.89209 A12 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A13 1.91232 0.00001 -0.00000 0.00002 0.00002 1.91234 A14 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A15 2.03484 0.00000 -0.00000 0.00000 0.00000 2.03484 A16 2.11892 -0.00000 0.00000 -0.00000 -0.00000 2.11892 A17 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12942 A18 2.10469 -0.00000 0.00000 -0.00000 -0.00000 2.10469 A19 2.13771 -0.00000 -0.00000 -0.00000 -0.00000 2.13770 A20 2.04064 0.00000 0.00000 0.00000 0.00000 2.04065 A21 2.08459 -0.00000 0.00000 -0.00000 -0.00000 2.08459 A22 2.07467 0.00000 -0.00000 0.00000 0.00000 2.07467 A23 2.11957 -0.00000 -0.00000 -0.00000 -0.00000 2.11957 A24 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 A25 2.14820 0.00000 0.00000 0.00001 0.00001 2.14821 A26 2.08620 -0.00000 -0.00000 -0.00001 -0.00001 2.08619 A27 2.14885 -0.00000 0.00000 -0.00000 -0.00000 2.14885 A28 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A29 2.03899 0.00000 -0.00000 0.00000 0.00000 2.03899 A30 2.06986 -0.00000 -0.00000 -0.00000 -0.00000 2.06985 A31 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A32 2.08894 0.00000 0.00000 0.00001 0.00001 2.08894 A33 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07250 A34 2.08893 -0.00000 -0.00000 -0.00000 -0.00000 2.08893 A35 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A36 2.08966 -0.00000 -0.00000 -0.00000 -0.00000 2.08966 A37 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A38 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 A39 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A40 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A41 2.07919 -0.00000 -0.00000 -0.00000 -0.00000 2.07918 A42 2.13070 0.00000 0.00000 0.00000 0.00000 2.13070 A43 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A44 1.99274 0.00000 -0.00000 -0.00000 -0.00000 1.99274 A45 2.19549 -0.00000 0.00000 -0.00000 -0.00000 2.19548 A46 2.11895 -0.00000 -0.00000 -0.00000 -0.00000 2.11895 A47 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A48 2.07748 0.00000 -0.00000 -0.00000 -0.00000 2.07748 A49 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A50 2.11168 0.00000 0.00000 0.00000 0.00000 2.11169 A51 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A52 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A53 1.93571 -0.00000 0.00000 0.00000 0.00000 1.93571 A54 1.83662 -0.00000 0.00000 -0.00001 -0.00001 1.83661 A55 1.93590 0.00000 0.00000 0.00001 0.00001 1.93591 A56 1.91986 0.00000 -0.00000 -0.00000 -0.00000 1.91986 A57 1.94055 -0.00000 -0.00000 -0.00000 -0.00000 1.94054 A58 1.89194 -0.00000 -0.00000 -0.00000 -0.00000 1.89194 A59 1.97382 -0.00000 0.00000 -0.00000 -0.00000 1.97381 A60 1.92766 -0.00000 -0.00000 -0.00000 -0.00000 1.92766 A61 1.90434 0.00000 -0.00000 -0.00000 -0.00000 1.90434 A62 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A63 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A64 1.88003 -0.00000 0.00000 0.00000 0.00000 1.88003 A65 2.02776 0.00000 -0.00000 0.00001 0.00001 2.02777 A66 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A67 2.00660 -0.00000 0.00000 -0.00001 -0.00001 2.00659 A68 2.11663 -0.00000 0.00000 -0.00000 -0.00000 2.11663 A69 1.95650 -0.00000 0.00000 -0.00001 -0.00001 1.95649 A70 2.20994 0.00001 -0.00000 0.00002 0.00002 2.20996 A71 1.95651 -0.00000 0.00000 -0.00001 -0.00001 1.95651 A72 2.00452 0.00000 -0.00000 -0.00001 -0.00001 2.00451 A73 2.00247 -0.00000 0.00000 -0.00001 -0.00001 2.00246 A74 1.95512 0.00000 0.00000 -0.00000 -0.00000 1.95511 D1 1.05555 -0.00000 0.00001 -0.00010 -0.00009 1.05546 D2 -3.13584 -0.00000 0.00001 -0.00009 -0.00008 -3.13592 D3 -1.03125 -0.00000 0.00001 -0.00009 -0.00009 -1.03134 D4 -3.11730 0.00000 0.00000 -0.00005 -0.00005 -3.11734 D5 -1.02550 0.00000 0.00000 -0.00004 -0.00004 -1.02554 D6 1.07908 0.00000 0.00000 -0.00004 -0.00004 1.07904 D7 -1.07372 -0.00000 0.00000 -0.00009 -0.00008 -1.07381 D8 1.01807 -0.00000 0.00000 -0.00008 -0.00007 1.01800 D9 3.12266 -0.00000 0.00000 -0.00008 -0.00007 3.12258 D10 -2.89581 0.00000 0.00000 -0.00003 -0.00003 -2.89584 D11 1.25387 -0.00000 0.00000 -0.00006 -0.00006 1.25381 D12 -0.77927 -0.00000 0.00000 -0.00005 -0.00005 -0.77932 D13 -1.38377 -0.00000 0.00000 -0.00000 -0.00000 -1.38377 D14 1.65910 -0.00000 0.00000 0.00001 0.00001 1.65911 D15 0.70881 0.00000 -0.00000 0.00004 0.00004 0.70885 D16 -2.53151 0.00000 -0.00000 0.00006 0.00005 -2.53146 D17 2.80635 0.00000 -0.00000 0.00003 0.00003 2.80638 D18 -0.43397 0.00000 -0.00000 0.00004 0.00004 -0.43393 D19 0.06084 0.00000 0.00000 0.00001 0.00001 0.06085 D20 -3.08520 0.00000 0.00000 0.00001 0.00001 -3.08519 D21 -0.00896 -0.00000 0.00000 0.00001 0.00001 -0.00895 D22 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D23 0.00644 0.00000 0.00000 0.00003 0.00003 0.00647 D24 -3.11623 -0.00000 0.00000 -0.00001 -0.00001 -3.11624 D25 -3.13641 0.00000 0.00000 0.00004 0.00005 -3.13637 D26 0.02411 -0.00000 0.00001 0.00000 0.00001 0.02411 D27 -0.02646 -0.00000 -0.00000 -0.00002 -0.00003 -0.02649 D28 3.11001 -0.00000 -0.00000 -0.00002 -0.00003 3.10998 D29 3.11640 -0.00000 -0.00001 -0.00003 -0.00004 3.11636 D30 -0.03032 -0.00000 -0.00001 -0.00004 -0.00004 -0.03036 D31 -3.05290 -0.00000 0.00002 0.00003 0.00006 -3.05284 D32 0.08737 0.00000 0.00003 0.00005 0.00007 0.08744 D33 3.08726 -0.00000 0.00000 -0.00001 -0.00000 3.08726 D34 0.04702 -0.00000 0.00000 -0.00002 -0.00002 0.04700 D35 -0.07224 0.00000 0.00000 0.00003 0.00004 -0.07220 D36 -3.11248 0.00000 0.00000 0.00002 0.00002 -3.11246 D37 -3.12155 -0.00000 -0.00000 -0.00002 -0.00002 -3.12157 D38 0.02432 0.00000 -0.00000 -0.00002 -0.00002 0.02430 D39 -0.08074 -0.00000 -0.00000 0.00000 -0.00000 -0.08075 D40 3.06513 0.00000 -0.00000 -0.00000 -0.00000 3.06513 D41 0.01310 0.00000 0.00001 0.00001 0.00001 0.01311 D42 3.09682 0.00000 -0.00002 0.00001 -0.00001 3.09681 D43 -3.12354 0.00000 0.00001 0.00001 0.00001 -3.12352 D44 -0.03981 0.00000 -0.00002 0.00001 -0.00001 -0.03982 D45 0.05230 -0.00000 0.00002 0.00001 0.00003 0.05232 D46 -3.09023 -0.00000 0.00002 0.00002 0.00004 -3.09019 D47 3.13540 0.00000 -0.00001 0.00001 0.00000 3.13541 D48 -0.00712 0.00000 -0.00001 0.00002 0.00001 -0.00711 D49 -0.07464 0.00000 -0.00003 -0.00003 -0.00005 -0.07469 D50 3.07725 -0.00000 -0.00002 -0.00004 -0.00006 3.07719 D51 0.00710 -0.00000 0.00000 0.00000 0.00001 0.00711 D52 3.13811 0.00000 -0.00000 0.00002 0.00001 3.13812 D53 -3.13357 -0.00000 0.00000 -0.00001 -0.00000 -3.13357 D54 -0.00256 0.00000 -0.00000 0.00001 0.00000 -0.00255 D55 -3.14032 -0.00000 0.00000 -0.00001 -0.00001 -3.14033 D56 0.00290 -0.00000 0.00000 -0.00002 -0.00002 0.00288 D57 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D58 -3.13963 -0.00000 0.00000 -0.00001 -0.00001 -3.13964 D59 3.13292 0.00000 -0.00000 0.00000 0.00000 3.13292 D60 -0.00892 0.00000 -0.00000 0.00000 0.00000 -0.00892 D61 0.00163 -0.00000 -0.00000 -0.00001 -0.00001 0.00162 D62 -3.14020 -0.00000 0.00000 -0.00001 -0.00001 -3.14021 D63 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D64 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D65 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D66 -0.00308 0.00000 -0.00000 0.00000 0.00000 -0.00307 D67 0.00272 -0.00000 -0.00000 -0.00001 -0.00001 0.00271 D68 -3.12908 0.00000 -0.00000 0.00000 0.00000 -3.12908 D69 -3.14070 0.00000 0.00000 0.00001 0.00001 -3.14069 D70 0.01069 0.00000 0.00000 0.00002 0.00002 0.01071 D71 -3.00612 0.00000 0.00000 -0.00006 -0.00006 -3.00618 D72 0.13721 0.00000 -0.00000 -0.00008 -0.00008 0.13713 D73 -0.00370 0.00000 -0.00000 0.00001 0.00001 -0.00369 D74 3.12821 -0.00000 -0.00000 -0.00000 -0.00000 3.12821 D75 -3.14046 0.00000 0.00000 0.00001 0.00001 -3.14045 D76 -0.00855 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D77 -1.52572 0.00000 -0.00000 0.00007 0.00007 -1.52565 D78 2.68206 0.00000 -0.00000 0.00008 0.00008 2.68213 D79 0.63967 0.00000 -0.00000 0.00008 0.00008 0.63975 D80 -3.13000 -0.00000 0.00000 -0.00001 -0.00001 -3.13000 D81 1.03308 0.00000 -0.00000 -0.00001 -0.00001 1.03307 D82 -1.03032 0.00000 -0.00000 -0.00001 -0.00001 -1.03033 D83 -1.10548 -0.00000 0.00000 -0.00001 -0.00001 -1.10550 D84 3.05759 0.00000 0.00000 -0.00001 -0.00001 3.05758 D85 0.99419 -0.00000 0.00000 -0.00001 -0.00001 0.99418 D86 0.99044 -0.00000 0.00000 -0.00002 -0.00002 0.99042 D87 -1.12967 -0.00000 0.00000 -0.00002 -0.00002 -1.12969 D88 3.09011 -0.00000 0.00000 -0.00002 -0.00002 3.09010 D89 1.25721 0.00000 0.00000 0.00001 0.00001 1.25723 D90 -1.31174 0.00000 -0.00000 0.00003 0.00003 -1.31172 D91 -2.88430 -0.00000 0.00000 0.00001 0.00001 -2.88429 D92 0.82993 0.00000 -0.00000 0.00003 0.00003 0.82995 D93 -0.85281 -0.00000 0.00000 0.00001 0.00001 -0.85279 D94 2.86142 0.00000 -0.00000 0.00003 0.00003 2.86145 D95 -0.05516 -0.00000 0.00000 0.00000 0.00000 -0.05516 D96 3.07126 0.00000 -0.00000 0.00004 0.00003 3.07130 D97 -2.63061 -0.00000 0.00000 0.00001 0.00001 -2.63059 D98 0.49582 0.00000 -0.00000 0.00005 0.00004 0.49586 D99 -3.03846 0.00000 -0.00000 0.00004 0.00003 -3.03843 D100 0.12064 -0.00000 0.00000 -0.00000 -0.00000 0.12064 D101 0.66786 -0.00000 0.00000 0.00003 0.00003 0.66789 D102 2.97052 -0.00000 0.00000 0.00001 0.00001 2.97054 D103 -2.48988 0.00000 0.00000 0.00007 0.00007 -2.48982 D104 -0.18722 0.00000 0.00000 0.00004 0.00005 -0.18718 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.284045D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3923 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4707 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0763 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0834 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0829 -DE/DX = 0.0 ! ! R7 R(2,12) 1.085 -DE/DX = 0.0 ! ! R8 R(3,13) 0.9485 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3679 -DE/DX = 0.0 ! ! R10 R(4,14) 1.2881 -DE/DX = 0.0 ! ! R11 R(5,6) 1.329 -DE/DX = 0.0 ! ! R12 R(5,14) 1.4416 -DE/DX = 0.0 ! ! R13 R(5,17) 1.3687 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3687 -DE/DX = 0.0 ! ! R15 R(6,35) 1.0708 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3973 -DE/DX = 0.0 ! ! R17 R(8,15) 1.2012 -DE/DX = 0.0 ! ! R18 R(14,16) 1.3425 -DE/DX = 0.0 ! ! R19 R(16,18) 0.9953 -DE/DX = 0.0 ! ! R20 R(16,19) 1.4006 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3616 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3805 -DE/DX = 0.0 ! ! R23 R(19,22) 1.3926 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3832 -DE/DX = 0.0 ! ! R25 R(21,23) 1.3801 -DE/DX = 0.0 ! ! R26 R(21,36) 1.0734 -DE/DX = 0.0 ! ! R27 R(22,24) 1.3848 -DE/DX = 0.0 ! ! R28 R(22,25) 1.3533 -DE/DX = 0.0 ! ! R29 R(23,24) 1.389 -DE/DX = 0.0 ! ! R30 R(23,37) 1.0745 -DE/DX = 0.0 ! ! R31 R(24,26) 1.0731 -DE/DX = 0.0 ! ! R32 R(25,27) 1.4112 -DE/DX = 0.0 ! ! R33 R(27,28) 1.5268 -DE/DX = 0.0 ! ! R34 R(27,29) 1.0827 -DE/DX = 0.0 ! ! R35 R(27,30) 1.0795 -DE/DX = 0.0 ! ! R36 R(28,31) 1.4473 -DE/DX = 0.0 ! ! R37 R(28,32) 1.0788 -DE/DX = 0.0 ! ! R38 R(28,33) 1.0836 -DE/DX = 0.0 ! ! R39 R(31,34) 0.9963 -DE/DX = 0.0 ! ! R40 R(31,38) 1.3735 -DE/DX = 0.0 ! ! R41 R(38,39) 1.2643 -DE/DX = 0.0 ! ! R42 R(38,40) 1.387 -DE/DX = 0.0 ! ! R43 R(39,41) 1.002 -DE/DX = 0.0 ! ! R44 R(40,42) 0.9981 -DE/DX = 0.0 ! ! R45 R(40,43) 0.9967 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0091 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.9001 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.2667 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.7549 -DE/DX = 0.0 ! ! A5 A(3,1,9) 111.4474 -DE/DX = 0.0 ! ! A6 A(7,1,9) 105.4942 -DE/DX = 0.0 ! ! A7 A(1,2,10) 109.6718 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.8135 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.6809 -DE/DX = 0.0 ! ! A10 A(10,2,11) 109.0774 -DE/DX = 0.0 ! ! A11 A(10,2,12) 108.4085 -DE/DX = 0.0 ! ! A12 A(11,2,12) 109.155 -DE/DX = 0.0 ! ! A13 A(1,3,13) 109.5676 -DE/DX = 0.0 ! ! A14 A(8,4,14) 120.7256 -DE/DX = 0.0 ! ! A15 A(6,5,14) 116.5879 -DE/DX = 0.0 ! ! A16 A(6,5,17) 121.405 -DE/DX = 0.0 ! ! A17 A(14,5,17) 122.0071 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5899 -DE/DX = 0.0 ! ! A19 A(5,6,35) 122.4815 -DE/DX = 0.0 ! ! A20 A(7,6,35) 116.9202 -DE/DX = 0.0 ! ! A21 A(1,7,6) 119.438 -DE/DX = 0.0 ! ! A22 A(1,7,8) 118.8699 -DE/DX = 0.0 ! ! A23 A(6,7,8) 121.4423 -DE/DX = 0.0 ! ! A24 A(4,8,7) 117.3863 -DE/DX = 0.0 ! ! A25 A(4,8,15) 123.0828 -DE/DX = 0.0 ! ! A26 A(7,8,15) 119.5304 -DE/DX = 0.0 ! ! A27 A(4,14,5) 123.1203 -DE/DX = 0.0 ! ! A28 A(4,14,16) 120.0536 -DE/DX = 0.0 ! ! A29 A(5,14,16) 116.8255 -DE/DX = 0.0 ! ! A30 A(14,16,18) 118.5941 -DE/DX = 0.0 ! ! A31 A(14,16,19) 121.636 -DE/DX = 0.0 ! ! A32 A(18,16,19) 119.6874 -DE/DX = 0.0 ! ! A33 A(5,17,20) 118.7458 -DE/DX = 0.0 ! ! A34 A(16,19,20) 119.6871 -DE/DX = 0.0 ! ! A35 A(16,19,22) 120.5841 -DE/DX = 0.0 ! ! A36 A(20,19,22) 119.7288 -DE/DX = 0.0 ! ! A37 A(17,20,19) 120.8783 -DE/DX = 0.0 ! ! A38 A(17,20,21) 118.1893 -DE/DX = 0.0 ! ! A39 A(19,20,21) 120.9297 -DE/DX = 0.0 ! ! A40 A(20,21,23) 118.7912 -DE/DX = 0.0 ! ! A41 A(20,21,36) 119.1286 -DE/DX = 0.0 ! ! A42 A(23,21,36) 122.0801 -DE/DX = 0.0 ! ! A43 A(19,22,24) 120.0321 -DE/DX = 0.0 ! ! A44 A(19,22,25) 114.1757 -DE/DX = 0.0 ! ! A45 A(24,22,25) 125.7922 -DE/DX = 0.0 ! ! A46 A(21,23,24) 121.4068 -DE/DX = 0.0 ! ! A47 A(21,23,37) 119.5619 -DE/DX = 0.0 ! ! A48 A(24,23,37) 119.0307 -DE/DX = 0.0 ! ! A49 A(22,24,23) 119.111 -DE/DX = 0.0 ! ! A50 A(22,24,26) 120.9906 -DE/DX = 0.0 ! ! A51 A(23,24,26) 119.896 -DE/DX = 0.0 ! ! A52 A(22,25,27) 120.9332 -DE/DX = 0.0 ! ! A53 A(25,27,28) 110.908 -DE/DX = 0.0 ! ! A54 A(25,27,29) 105.2303 -DE/DX = 0.0 ! ! A55 A(25,27,30) 110.9191 -DE/DX = 0.0 ! ! A56 A(28,27,29) 110.0 -DE/DX = 0.0 ! ! A57 A(28,27,30) 111.1851 -DE/DX = 0.0 ! ! A58 A(29,27,30) 108.4002 -DE/DX = 0.0 ! ! A59 A(27,28,31) 113.0914 -DE/DX = 0.0 ! ! A60 A(27,28,32) 110.447 -DE/DX = 0.0 ! ! A61 A(27,28,33) 109.1109 -DE/DX = 0.0 ! ! A62 A(31,28,32) 108.2402 -DE/DX = 0.0 ! ! A63 A(31,28,33) 108.0684 -DE/DX = 0.0 ! ! A64 A(32,28,33) 107.718 -DE/DX = 0.0 ! ! A65 A(28,31,34) 116.1819 -DE/DX = 0.0 ! ! A66 A(28,31,38) 120.7849 -DE/DX = 0.0 ! ! A67 A(34,31,38) 114.9697 -DE/DX = 0.0 ! ! A68 A(31,38,39) 121.274 -DE/DX = 0.0 ! ! A69 A(31,38,40) 112.0993 -DE/DX = 0.0 ! ! A70 A(39,38,40) 126.6202 -DE/DX = 0.0 ! ! A71 A(38,39,41) 112.1 -DE/DX = 0.0 ! ! A72 A(38,40,42) 114.8503 -DE/DX = 0.0 ! ! A73 A(38,40,43) 114.7333 -DE/DX = 0.0 ! ! A74 A(42,40,43) 112.0199 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) 60.4788 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -179.6702 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -59.0864 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) -178.6079 -DE/DX = 0.0 ! ! D5 D(7,1,2,11) -58.7569 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 61.827 -DE/DX = 0.0 ! ! D7 D(9,1,2,10) -61.5199 -DE/DX = 0.0 ! ! D8 D(9,1,2,11) 58.3312 -DE/DX = 0.0 ! ! D9 D(9,1,2,12) 178.915 -DE/DX = 0.0 ! ! D10 D(2,1,3,13) -165.9175 -DE/DX = 0.0 ! ! D11 D(7,1,3,13) 71.8414 -DE/DX = 0.0 ! ! D12 D(9,1,3,13) -44.6491 -DE/DX = 0.0 ! ! D13 D(2,1,7,6) -79.2839 -DE/DX = 0.0 ! ! D14 D(2,1,7,8) 95.0593 -DE/DX = 0.0 ! ! D15 D(3,1,7,6) 40.6118 -DE/DX = 0.0 ! ! D16 D(3,1,7,8) -145.045 -DE/DX = 0.0 ! ! D17 D(9,1,7,6) 160.792 -DE/DX = 0.0 ! ! D18 D(9,1,7,8) -24.8648 -DE/DX = 0.0 ! ! D19 D(14,4,8,7) 3.486 -DE/DX = 0.0 ! ! D20 D(14,4,8,15) -176.7687 -DE/DX = 0.0 ! ! D21 D(8,4,14,5) -0.5132 -DE/DX = 0.0 ! ! D22 D(8,4,14,16) 179.7894 -DE/DX = 0.0 ! ! D23 D(14,5,6,7) 0.3688 -DE/DX = 0.0 ! ! D24 D(14,5,6,35) -178.5467 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) -179.7032 -DE/DX = 0.0 ! ! D26 D(17,5,6,35) 1.3814 -DE/DX = 0.0 ! ! D27 D(6,5,14,4) -1.516 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) 178.1905 -DE/DX = 0.0 ! ! D29 D(17,5,14,4) 178.5565 -DE/DX = 0.0 ! ! D30 D(17,5,14,16) -1.737 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) -174.9184 -DE/DX = 0.0 ! ! D32 D(14,5,17,20) 5.0057 -DE/DX = 0.0 ! ! D33 D(5,6,7,1) 176.8871 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 2.6939 -DE/DX = 0.0 ! ! D35 D(35,6,7,1) -4.139 -DE/DX = 0.0 ! ! D36 D(35,6,7,8) -178.3322 -DE/DX = 0.0 ! ! D37 D(1,7,8,4) -178.8517 -DE/DX = 0.0 ! ! D38 D(1,7,8,15) 1.3936 -DE/DX = 0.0 ! ! D39 D(6,7,8,4) -4.6263 -DE/DX = 0.0 ! ! D40 D(6,7,8,15) 175.619 -DE/DX = 0.0 ! ! D41 D(4,14,16,18) 0.7504 -DE/DX = 0.0 ! ! D42 D(4,14,16,19) 177.4348 -DE/DX = 0.0 ! ! D43 D(5,14,16,18) -178.9656 -DE/DX = 0.0 ! ! D44 D(5,14,16,19) -2.2812 -DE/DX = 0.0 ! ! D45 D(14,16,19,20) 2.9965 -DE/DX = 0.0 ! ! D46 D(14,16,19,22) -177.057 -DE/DX = 0.0 ! ! D47 D(18,16,19,20) 179.6453 -DE/DX = 0.0 ! ! D48 D(18,16,19,22) -0.4082 -DE/DX = 0.0 ! ! D49 D(5,17,20,19) -4.2765 -DE/DX = 0.0 ! ! D50 D(5,17,20,21) 176.3136 -DE/DX = 0.0 ! ! D51 D(16,19,20,17) 0.4067 -DE/DX = 0.0 ! ! D52 D(16,19,20,21) 179.8004 -DE/DX = 0.0 ! ! D53 D(22,19,20,17) -179.5402 -DE/DX = 0.0 ! ! D54 D(22,19,20,21) -0.1466 -DE/DX = 0.0 ! ! D55 D(16,19,22,24) -179.927 -DE/DX = 0.0 ! ! D56 D(16,19,22,25) 0.1662 -DE/DX = 0.0 ! ! D57 D(20,19,22,24) 0.0195 -DE/DX = 0.0 ! ! D58 D(20,19,22,25) -179.8873 -DE/DX = 0.0 ! ! D59 D(17,20,21,23) 179.5028 -DE/DX = 0.0 ! ! D60 D(17,20,21,36) -0.5109 -DE/DX = 0.0 ! ! D61 D(19,20,21,23) 0.0933 -DE/DX = 0.0 ! ! D62 D(19,20,21,36) -179.9205 -DE/DX = 0.0 ! ! D63 D(20,21,23,24) 0.0877 -DE/DX = 0.0 ! ! D64 D(20,21,23,37) 179.8096 -DE/DX = 0.0 ! ! D65 D(36,21,23,24) -179.8981 -DE/DX = 0.0 ! ! D66 D(36,21,23,37) -0.1763 -DE/DX = 0.0 ! ! D67 D(19,22,24,23) 0.1559 -DE/DX = 0.0 ! ! D68 D(19,22,24,26) -179.2829 -DE/DX = 0.0 ! ! D69 D(25,22,24,23) -179.9489 -DE/DX = 0.0 ! ! D70 D(25,22,24,26) 0.6123 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) -172.2378 -DE/DX = 0.0 ! ! D72 D(24,22,25,27) 7.8617 -DE/DX = 0.0 ! ! D73 D(21,23,24,22) -0.2118 -DE/DX = 0.0 ! ! D74 D(21,23,24,26) 179.2333 -DE/DX = 0.0 ! ! D75 D(37,23,24,22) -179.935 -DE/DX = 0.0 ! ! D76 D(37,23,24,26) -0.49 -DE/DX = 0.0 ! ! D77 D(22,25,27,28) -87.4175 -DE/DX = 0.0 ! ! D78 D(22,25,27,29) 153.6704 -DE/DX = 0.0 ! ! D79 D(22,25,27,30) 36.6506 -DE/DX = 0.0 ! ! D80 D(25,27,28,31) -179.3356 -DE/DX = 0.0 ! ! D81 D(25,27,28,32) 59.1911 -DE/DX = 0.0 ! ! D82 D(25,27,28,33) -59.0332 -DE/DX = 0.0 ! ! D83 D(29,27,28,31) -63.3395 -DE/DX = 0.0 ! ! D84 D(29,27,28,32) 175.1871 -DE/DX = 0.0 ! ! D85 D(29,27,28,33) 56.9629 -DE/DX = 0.0 ! ! D86 D(30,27,28,31) 56.7481 -DE/DX = 0.0 ! ! D87 D(30,27,28,32) -64.7252 -DE/DX = 0.0 ! ! D88 D(30,27,28,33) 177.0505 -DE/DX = 0.0 ! ! D89 D(27,28,31,34) 72.0331 -DE/DX = 0.0 ! ! D90 D(27,28,31,38) -75.1574 -DE/DX = 0.0 ! ! D91 D(32,28,31,34) -165.258 -DE/DX = 0.0 ! ! D92 D(32,28,31,38) 47.5514 -DE/DX = 0.0 ! ! D93 D(33,28,31,34) -48.8622 -DE/DX = 0.0 ! ! D94 D(33,28,31,38) 163.9473 -DE/DX = 0.0 ! ! D95 D(28,31,38,39) -3.1607 -DE/DX = 0.0 ! ! D96 D(28,31,38,40) 175.9703 -DE/DX = 0.0 ! ! D97 D(34,31,38,39) -150.7226 -DE/DX = 0.0 ! ! D98 D(34,31,38,40) 28.4083 -DE/DX = 0.0 ! ! D99 D(31,38,39,41) -174.0911 -DE/DX = 0.0 ! ! D100 D(40,38,39,41) 6.9122 -DE/DX = 0.0 ! ! D101 D(31,38,40,42) 38.2656 -DE/DX = 0.0 ! ! D102 D(31,38,40,43) 170.1984 -DE/DX = 0.0 ! ! D103 D(39,38,40,42) -142.6599 -DE/DX = 0.0 ! ! D104 D(39,38,40,43) -10.727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.394421 -6.821509 1.951579 2 6 0 6.845067 -6.983893 3.389681 3 8 0 5.455252 -7.812904 1.680225 4 7 0 6.039664 -3.253450 1.005931 5 6 0 3.975385 -4.049351 1.939636 6 6 0 4.512178 -5.255503 2.092323 7 7 0 5.803457 -5.496910 1.708132 8 6 0 6.614454 -4.479741 1.198089 9 1 0 7.238394 -6.886388 1.286832 10 1 0 7.295646 -7.960186 3.522671 11 1 0 7.574028 -6.221368 3.634232 12 1 0 6.001774 -6.900577 4.067205 13 1 0 5.319314 -7.873876 0.743481 14 6 0 4.817150 -3.038438 1.350039 15 8 0 7.765790 -4.711033 0.945539 16 7 0 4.267808 -1.828407 1.159128 17 8 0 2.687930 -3.787912 2.323464 18 1 0 4.820702 -1.115088 0.739365 19 6 0 2.926722 -1.572840 1.471810 20 6 0 2.157890 -2.564526 2.047246 21 6 0 0.832037 -2.338811 2.370305 22 6 0 2.362709 -0.327140 1.208359 23 6 0 0.284972 -1.099812 2.105281 24 6 0 1.035946 -0.086408 1.523581 25 8 0 3.214942 0.558529 0.642041 26 1 0 0.582593 0.863950 1.316855 27 6 0 2.845133 1.908646 0.463527 28 6 0 2.117582 2.103257 -0.864540 29 1 0 3.776564 2.460571 0.459840 30 1 0 2.246028 2.256832 1.291208 31 7 0 1.729475 3.476964 -1.103168 32 1 0 1.230494 1.490430 -0.901631 33 1 0 2.767368 1.792170 -1.673923 34 1 0 2.466872 4.110639 -1.320822 35 1 0 3.964829 -6.081278 2.498623 36 1 0 0.261327 -3.130042 2.817936 37 1 0 -0.744675 -0.911955 2.348377 38 6 0 0.665310 4.032828 -0.436046 39 7 0 -0.041048 3.348653 0.358550 40 7 0 0.508076 5.378368 -0.733682 41 1 0 -0.833236 3.861332 0.695573 42 1 0 0.684610 5.620796 -1.685672 43 1 0 -0.336935 5.784380 -0.395181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515779 0.000000 3 O 1.392313 2.353951 0.000000 4 N 3.708254 4.499683 4.645949 0.000000 5 C 3.679231 4.353072 4.052362 2.401356 0.000000 6 C 2.452554 3.180069 2.756722 2.742568 1.329008 7 N 1.470737 2.474606 2.342191 2.362625 2.343260 8 C 2.469825 3.335721 3.561767 1.367881 2.774853 9 H 1.076285 2.141539 2.047629 3.835897 4.372890 10 H 2.139421 1.083446 2.608323 5.483141 5.368870 11 H 2.140786 1.082882 3.292467 4.250973 4.532057 12 H 2.153207 1.084954 2.613179 4.761761 4.094177 13 H 1.929464 3.181566 0.948517 4.683601 4.226573 14 C 4.142615 4.882540 4.828222 1.288091 1.441575 15 O 2.710512 3.462290 3.936998 2.260024 3.974069 16 N 5.484663 6.180345 6.123379 2.278966 2.372192 17 O 4.804069 5.350971 4.926702 3.640832 1.368654 18 H 6.042293 6.750193 6.793278 2.475786 3.281023 19 C 6.309012 6.950622 6.736119 3.568178 2.729773 20 C 6.006600 6.580468 6.209088 4.077636 2.349377 21 C 7.156118 7.666318 7.198335 5.460536 3.604449 22 C 7.680098 8.316372 8.113146 4.703643 4.121934 23 C 8.371786 8.905443 8.483989 6.242051 4.727194 24 C 8.617309 9.208881 8.902446 5.944350 4.951597 25 O 8.141802 8.809963 8.727985 4.758429 4.847121 26 H 9.656423 10.252015 9.958045 6.843192 6.003284 27 C 9.540825 10.180328 10.139113 6.094789 6.241321 28 C 10.289477 11.091610 10.767829 6.897514 7.012091 29 H 9.758866 10.353626 10.481013 6.170078 6.678953 30 H 10.003076 10.533079 10.575919 6.695989 6.571079 31 N 11.711180 12.481366 12.210234 8.265863 8.423075 32 H 10.192903 11.034171 10.538814 7.019352 6.804146 33 H 10.024732 10.921859 10.522951 6.583906 6.974273 34 H 12.068393 12.823652 12.653363 8.509313 8.915808 35 H 2.598099 3.147137 2.426865 3.811782 2.107440 36 H 7.210572 7.650143 7.085228 6.057043 3.925655 37 H 9.276151 9.775322 9.301002 7.301508 5.682367 38 C 12.503603 13.198246 12.951584 9.168032 9.051081 39 N 12.140230 12.781542 12.511455 8.998995 8.565163 40 N 13.809297 14.490862 14.293746 10.398702 10.394746 41 H 12.959154 13.558520 13.296707 9.897130 9.340741 42 H 14.164832 14.919403 14.647614 10.708574 10.838994 43 H 14.481950 15.130602 14.924573 11.149282 10.988618 6 7 8 9 10 6 C 0.000000 7 N 1.368679 0.000000 8 C 2.412680 1.397316 0.000000 9 H 3.277325 2.041369 2.487796 0.000000 10 H 4.136290 3.403954 4.240424 2.480987 0.000000 11 H 3.561642 2.714704 3.144652 2.462761 1.764491 12 H 2.970744 2.752242 3.803636 3.043010 1.758805 13 H 3.053968 2.610539 3.661176 2.225586 3.411339 14 C 2.357832 2.673035 2.308840 4.546773 5.923417 15 O 3.492499 2.247198 1.201188 2.264243 4.173683 16 N 3.560275 4.014665 3.540880 5.867185 7.235526 17 O 2.352686 3.606358 4.142787 5.601954 6.330640 18 H 4.366775 4.593984 3.840425 6.281152 7.792786 19 C 4.057180 4.871322 4.703654 6.845329 8.005730 20 C 3.575760 4.690845 4.924436 6.713289 7.595166 21 C 4.704020 5.926810 6.276465 7.930686 8.643265 22 C 5.448887 6.230171 5.943192 8.173261 9.378341 23 C 5.927833 7.067239 7.232513 9.083193 9.910765 24 C 6.255173 7.213650 7.108239 9.206853 10.255563 25 O 6.130996 6.671230 6.103281 8.487091 9.875154 26 H 7.313733 8.238389 8.059310 10.216082 11.304693 27 C 7.533727 8.071120 7.453781 9.865658 11.249856 28 C 8.284231 8.829885 8.234814 10.567159 12.138075 29 H 7.921106 8.305903 7.534359 10.001692 11.417401 30 H 7.887484 8.541057 8.029523 10.417400 11.613162 31 N 9.706213 10.248471 9.616026 11.977452 13.534734 32 H 8.077179 8.749044 8.308958 10.538279 12.069576 33 H 8.179161 8.589926 7.898443 10.201643 11.942292 34 H 10.176318 10.611897 9.866204 12.267921 13.873762 35 H 1.070783 2.084926 3.358098 3.582300 3.958954 36 H 4.807685 6.127719 6.693864 8.070557 8.562044 37 H 6.823964 8.019337 8.258876 10.027469 10.756547 38 C 10.366491 11.036936 10.513160 12.860911 14.264121 39 N 9.887837 10.687543 10.309426 12.593969 13.846608 40 N 11.708901 12.339984 11.755931 14.135201 15.559713 41 H 10.660255 11.517277 11.193485 13.454155 14.622568 42 H 12.133318 12.701334 12.062337 14.429744 15.977349 43 H 12.311807 13.015216 12.498500 14.858100 16.202436 11 12 13 14 15 11 H 0.000000 12 H 1.766571 0.000000 13 H 4.021313 3.529902 0.000000 14 C 4.790506 4.868515 4.899137 0.000000 15 O 3.089814 4.201268 4.003704 3.414040 0.000000 16 N 6.029538 6.098398 6.150294 1.342534 4.537734 17 O 5.613712 4.869381 5.110345 2.458220 5.341862 18 H 6.483452 6.778004 6.777156 2.017972 4.652620 19 C 6.919705 6.676585 6.779233 2.395104 5.791527 20 C 6.724995 6.136531 6.315346 2.789687 6.104898 21 C 7.882017 7.100377 7.308840 4.172714 7.465542 22 C 8.233141 8.039021 8.118549 3.659985 6.962820 23 C 9.038714 8.377340 8.549095 4.986912 8.387404 24 C 9.210813 8.806949 8.921908 4.800219 8.186091 25 O 8.597780 8.668128 8.691612 4.000813 6.969262 26 H 10.220182 9.860011 9.955646 5.758577 9.100364 27 C 9.925368 10.027626 10.094438 5.398925 8.262285 28 C 10.922963 10.976251 10.600943 6.215228 9.034002 29 H 9.993676 10.275978 10.452814 5.666955 8.220811 30 H 10.283833 10.279588 10.600771 5.886766 8.895977 31 N 12.274338 12.356320 12.047349 7.615932 10.376782 32 H 10.967511 10.856493 10.349641 6.200384 9.196754 33 H 10.746966 10.908061 10.285364 6.056462 8.610311 34 H 12.545356 12.758261 12.491051 7.985400 10.537401 35 H 3.786231 2.698304 2.851063 3.362227 4.328620 36 H 7.981117 6.980712 7.238132 4.787342 7.894452 37 H 9.952090 9.183275 9.371019 6.037592 9.424912 38 C 13.017145 12.972912 12.838248 8.392298 11.348158 39 N 12.661151 12.462604 12.442941 8.085794 11.236094 40 N 14.267453 14.282917 14.175754 9.682595 12.541540 41 H 13.452830 13.187264 13.250331 8.942148 12.144594 42 H 14.697016 14.769989 14.473680 10.063586 12.798948 43 H 14.931760 14.866077 14.826923 10.365930 13.326867 16 17 18 19 20 16 N 0.000000 17 O 2.773329 0.000000 18 H 0.995348 3.768564 0.000000 19 C 1.400570 2.385138 2.081627 0.000000 20 C 2.404658 1.361584 3.301816 1.380460 0.000000 21 C 3.678585 2.355085 4.479610 2.404519 1.383185 22 C 2.426031 3.650503 2.623460 1.392582 2.398245 23 C 4.158009 3.612159 4.736961 2.757514 2.378356 24 C 3.689487 4.131585 3.999693 2.405659 2.770208 25 O 2.659581 4.690040 2.321406 2.305281 3.584053 26 H 4.566670 5.204376 4.712924 3.384804 3.843108 27 C 4.058747 5.994568 3.622419 3.625470 4.794761 28 C 4.916980 6.722689 4.498568 4.430229 5.501666 29 H 4.373289 6.610731 3.735464 4.244375 5.512855 30 H 4.560068 6.148152 4.278238 3.893887 4.881071 31 N 6.301435 8.089430 5.834171 5.793482 6.827023 32 H 4.948402 6.355018 4.729818 4.230134 5.098883 33 H 4.835916 6.864600 4.300266 4.609157 5.761889 34 H 6.683247 8.701540 6.090410 6.349188 7.483126 35 H 4.469111 2.630718 5.337654 4.738989 3.979486 36 H 4.527449 2.562362 5.400777 3.367680 2.123847 37 H 5.232513 4.478229 5.796862 3.832010 3.353589 38 C 7.062340 8.536385 6.719367 6.338565 7.205526 39 N 6.783002 7.889155 6.611097 5.853896 6.530904 40 N 8.346013 9.905484 7.933069 7.683316 8.575840 41 H 7.655630 8.576688 7.532176 6.653575 7.215644 42 H 8.742015 10.421624 8.268021 8.169771 9.116179 43 H 9.031836 10.400462 8.688559 8.262312 9.049521 21 22 23 24 25 21 C 0.000000 22 C 2.782067 0.000000 23 C 1.380086 2.391335 0.000000 24 C 2.414920 1.384781 1.389001 0.000000 25 O 4.130341 1.353302 3.670952 2.437433 0.000000 26 H 3.380778 2.144594 2.136950 1.073055 2.734578 27 C 5.072400 2.405462 4.277919 2.894324 1.411184 28 C 5.643476 3.203721 4.736871 3.415801 2.420779 29 H 5.945939 3.214125 5.251192 3.889683 1.991577 30 H 4.927855 2.587932 3.971840 2.647465 2.060206 31 N 6.833275 4.496148 5.773007 4.480894 3.710745 32 H 5.052467 3.006249 4.079815 2.899297 2.681305 33 H 6.096416 3.600386 5.367330 4.092788 2.661933 34 H 7.608713 5.108962 6.606639 5.268148 4.126733 35 H 4.882305 6.110783 6.205728 6.742960 6.935147 36 H 1.073373 3.855231 2.151805 3.396924 5.202299 37 H 2.126599 3.361174 1.074505 2.128950 4.555489 38 C 6.964279 4.959289 5.739947 4.576638 4.442257 39 N 6.095628 4.473441 4.790219 3.783762 4.297281 40 N 8.324335 6.305872 7.076462 5.936133 5.696542 41 H 6.634730 5.293422 5.277369 4.445683 5.224856 42 H 8.934653 6.824176 7.726423 6.557051 6.119426 43 H 8.660291 6.870960 7.350590 6.327132 6.403216 26 27 28 29 30 26 H 0.000000 27 C 2.634130 0.000000 28 C 2.941183 1.526750 0.000000 29 H 3.672210 1.082682 2.152644 0.000000 30 H 2.169745 1.079452 2.165026 1.753632 0.000000 31 N 3.741616 2.481703 1.447287 2.768866 2.736528 32 H 2.394563 2.155370 1.078823 3.045858 2.535198 33 H 3.818323 2.142034 1.083558 2.453198 3.046262 34 H 4.587901 2.859328 2.088008 2.758400 3.210619 35 H 7.814876 8.320710 9.039347 8.783807 8.598616 36 H 4.278834 6.132509 6.662862 7.012308 5.940399 37 H 2.445305 4.939146 5.254223 5.948287 4.483651 38 C 3.622332 3.173800 2.452742 3.599236 2.938747 39 N 2.735146 3.227178 2.776084 3.920856 2.700488 40 N 4.958854 4.351335 3.651573 4.541041 4.106659 41 H 3.372664 4.170998 3.772546 4.823687 3.522934 42 H 5.626114 4.802809 3.885967 4.914308 4.755638 43 H 5.290295 5.087657 4.449226 5.357205 4.686064 31 32 33 34 35 31 N 0.000000 32 H 2.058134 0.000000 33 H 2.059494 1.746271 0.000000 34 H 0.996330 2.927430 2.364376 0.000000 35 H 10.456084 8.738940 8.990842 10.986683 0.000000 36 H 7.821958 6.010260 7.119354 8.626772 4.746333 37 H 6.107142 4.498366 5.985452 7.000251 6.994562 38 C 1.373492 2.645749 3.312330 2.008609 11.036042 39 N 2.299529 2.580284 3.800103 3.112969 10.466639 40 N 2.289907 3.958050 4.341575 2.405983 12.398404 41 H 3.154472 3.525793 4.781243 3.875399 11.186058 42 H 2.455009 4.239414 4.358485 2.364349 12.853275 43 H 3.177336 4.599058 5.216284 3.394047 12.948865 36 37 38 39 40 36 H 0.000000 37 H 2.480410 0.000000 38 C 7.877709 5.847388 0.000000 39 N 6.936388 4.754711 1.264287 0.000000 40 N 9.223227 7.115943 1.387008 2.369442 0.000000 41 H 7.387949 5.052116 1.885633 1.001991 2.478565 42 H 9.850828 7.809817 2.020787 3.141346 0.998108 43 H 9.494680 7.248052 2.018440 2.566793 0.996731 41 42 43 41 H 0.000000 42 H 3.327145 0.000000 43 H 2.265871 1.653990 0.000000 Stoichiometry C15H18N6O4 Framework group C1[X(C15H18N6O4)] Deg. of freedom 123 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 -5.914176 -0.340103 -0.271378 2 6 0 -6.550721 -0.010273 1.064141 3 8 0 -6.275732 0.653185 -1.177575 4 7 0 -2.486187 -1.697389 0.125875 5 6 0 -2.393683 0.697988 -0.015970 6 6 0 -3.713939 0.737956 -0.162910 7 7 0 -4.448511 -0.416817 -0.176468 8 6 0 -3.849393 -1.664124 0.017892 9 1 0 -6.231932 -1.312509 -0.605812 10 1 0 -7.628755 0.013032 0.958516 11 1 0 -6.282850 -0.763608 1.794460 12 1 0 -6.219942 0.960979 1.416814 13 1 0 -6.078365 0.365601 -2.059633 14 6 0 -1.798493 -0.608275 0.116556 15 8 0 -4.536094 -2.647820 0.078203 16 7 0 -0.461429 -0.656388 0.227653 17 8 0 -1.643566 1.842565 0.005979 18 1 0 -0.021527 -1.545909 0.304831 19 6 0 0.322834 0.502495 0.168349 20 6 0 -0.287033 1.735635 0.053911 21 6 0 0.462332 2.896864 -0.002662 22 6 0 1.711917 0.421660 0.224922 23 6 0 1.838039 2.803644 0.055435 24 6 0 2.476204 1.574963 0.166848 25 8 0 2.189680 -0.839776 0.334236 26 1 0 3.547863 1.529740 0.197665 27 6 0 3.561128 -1.078519 0.565698 28 6 0 4.332859 -1.141591 -0.750136 29 1 0 3.602397 -2.038022 1.065549 30 1 0 3.976192 -0.332219 1.225981 31 7 0 5.745139 -1.400337 -0.568047 32 1 0 4.226525 -0.216065 -1.294151 33 1 0 3.922449 -1.934220 -1.364466 34 1 0 5.990036 -2.323942 -0.285821 35 1 0 -4.250638 1.655475 -0.292093 36 1 0 -0.041920 3.840351 -0.090370 37 1 0 2.432370 3.697632 0.009414 38 6 0 6.588270 -0.413837 -0.118126 39 7 0 6.170555 0.760588 0.093206 40 7 0 7.880206 -0.879850 0.075581 41 1 0 6.915155 1.389337 0.326087 42 1 0 8.196078 -1.536219 -0.606786 43 1 0 8.557278 -0.170236 0.253043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6637009 0.0794342 0.0724720 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.61705 -20.59941 -20.57922 -20.49982 -15.60859 Alpha occ. eigenvalues -- -15.60517 -15.59147 -15.58744 -15.53735 -15.52330 Alpha occ. eigenvalues -- -11.36058 -11.35512 -11.34704 -11.32341 -11.30937 Alpha occ. eigenvalues -- -11.30818 -11.29961 -11.29673 -11.28727 -11.28169 Alpha occ. eigenvalues -- -11.26576 -11.23804 -11.22879 -11.22550 -11.21551 Alpha occ. eigenvalues -- -1.45288 -1.42717 -1.40814 -1.38357 -1.32152 Alpha occ. eigenvalues -- -1.31210 -1.27015 -1.20631 -1.20235 -1.15557 Alpha occ. eigenvalues -- -1.15096 -1.07591 -1.04499 -1.02499 -0.99551 Alpha occ. eigenvalues -- -0.99372 -0.91926 -0.89971 -0.89272 -0.86121 Alpha occ. eigenvalues -- -0.83425 -0.80921 -0.79877 -0.77231 -0.76731 Alpha occ. eigenvalues -- -0.74715 -0.73260 -0.72111 -0.71308 -0.69813 Alpha occ. eigenvalues -- -0.69147 -0.68138 -0.66832 -0.65829 -0.65396 Alpha occ. eigenvalues -- -0.64812 -0.63505 -0.62965 -0.62667 -0.61076 Alpha occ. eigenvalues -- -0.59474 -0.59064 -0.58527 -0.58308 -0.56830 Alpha occ. eigenvalues -- -0.56192 -0.55383 -0.54814 -0.54302 -0.52707 Alpha occ. eigenvalues -- -0.52262 -0.52028 -0.50956 -0.49030 -0.48768 Alpha occ. eigenvalues -- -0.48337 -0.45553 -0.43527 -0.43088 -0.41837 Alpha occ. eigenvalues -- -0.40945 -0.40478 -0.36798 -0.33726 -0.30403 Alpha occ. eigenvalues -- -0.28176 Alpha virt. eigenvalues -- 0.11252 0.14911 0.15758 0.19391 0.21195 Alpha virt. eigenvalues -- 0.21330 0.22280 0.23989 0.24628 0.26035 Alpha virt. eigenvalues -- 0.26661 0.26967 0.28752 0.29157 0.29492 Alpha virt. eigenvalues -- 0.30452 0.31166 0.31434 0.31931 0.32916 Alpha virt. eigenvalues -- 0.33284 0.33605 0.34676 0.34886 0.35634 Alpha virt. eigenvalues -- 0.37889 0.39121 0.40101 0.40900 0.41276 Alpha virt. eigenvalues -- 0.42195 0.43018 0.44520 0.45271 0.46583 Alpha virt. eigenvalues -- 0.46857 0.47469 0.48144 0.49862 0.53087 Alpha virt. eigenvalues -- 0.53228 0.54481 0.55772 0.57306 0.58931 Alpha virt. eigenvalues -- 0.60626 0.62439 0.63271 0.64279 0.67622 Alpha virt. eigenvalues -- 0.68547 0.69468 0.70808 0.72709 0.72846 Alpha virt. eigenvalues -- 0.73136 0.74144 0.74382 0.76111 0.76765 Alpha virt. eigenvalues -- 0.77312 0.78164 0.79311 0.79664 0.80550 Alpha virt. eigenvalues -- 0.81417 0.81959 0.82236 0.82816 0.83295 Alpha virt. eigenvalues -- 0.84036 0.84514 0.85091 0.86678 0.87508 Alpha virt. eigenvalues -- 0.87641 0.87812 0.89196 0.90223 0.90524 Alpha virt. eigenvalues -- 0.92145 0.93251 0.93537 0.94170 0.95067 Alpha virt. eigenvalues -- 0.96307 0.96562 0.97382 0.98349 1.00097 Alpha virt. eigenvalues -- 1.02427 1.02536 1.03369 1.05079 1.06378 Alpha virt. eigenvalues -- 1.06928 1.07038 1.07325 1.08544 1.08871 Alpha virt. eigenvalues -- 1.10642 1.11609 1.11926 1.12333 1.12877 Alpha virt. eigenvalues -- 1.13499 1.13928 1.14294 1.15988 1.16544 Alpha virt. eigenvalues -- 1.16890 1.17192 1.18216 1.18461 1.18735 Alpha virt. eigenvalues -- 1.18990 1.19636 1.20982 1.21632 1.22313 Alpha virt. eigenvalues -- 1.22944 1.23113 1.24193 1.24481 1.25954 Alpha virt. eigenvalues -- 1.26100 1.26631 1.26887 1.28551 1.29965 Alpha virt. eigenvalues -- 1.32057 1.33005 1.34633 1.35785 1.36760 Alpha virt. eigenvalues -- 1.37430 1.38707 1.39457 1.40668 1.41637 Alpha virt. eigenvalues -- 1.42922 1.44349 1.45932 1.46056 1.48147 Alpha virt. eigenvalues -- 1.48858 1.50039 1.51245 1.51779 1.54080 Alpha virt. eigenvalues -- 1.55811 1.57618 1.58854 1.60084 1.62437 Alpha virt. eigenvalues -- 1.63290 1.63636 1.64450 1.65556 1.66213 Alpha virt. eigenvalues -- 1.67478 1.67894 1.68841 1.70234 1.71600 Alpha virt. eigenvalues -- 1.71919 1.72547 1.73695 1.75126 1.75288 Alpha virt. eigenvalues -- 1.77244 1.77969 1.81325 1.82066 1.83871 Alpha virt. eigenvalues -- 1.85937 1.88250 1.91074 1.94796 1.96140 Alpha virt. eigenvalues -- 1.97028 1.97942 1.99371 2.00939 2.03250 Alpha virt. eigenvalues -- 2.04811 2.05882 2.06932 2.08045 2.08304 Alpha virt. eigenvalues -- 2.09471 2.10225 2.11441 2.12305 2.12795 Alpha virt. eigenvalues -- 2.13570 2.15065 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0.464076 -0.022344 0.003382 0.000000 -0.000000 33 H -0.039206 -0.022344 0.512064 -0.003216 0.000000 -0.000000 34 H 0.331046 0.003382 -0.003216 0.343087 0.000000 0.000000 35 H -0.000000 0.000000 0.000000 0.000000 0.398889 0.000007 36 H -0.000000 -0.000000 -0.000000 0.000000 0.000007 0.452404 37 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.001788 38 C 0.300345 -0.002953 0.003491 -0.027950 -0.000000 0.000000 39 N -0.094444 0.002885 0.000212 0.002299 -0.000000 0.000000 40 N -0.120353 0.000048 -0.000037 0.000436 0.000000 0.000000 41 H 0.008246 -0.000011 0.000005 -0.000167 -0.000000 -0.000000 42 H 0.002780 -0.000028 -0.000023 -0.000182 0.000000 -0.000000 43 H 0.004637 0.000001 0.000002 0.000009 0.000000 -0.000000 37 38 39 40 41 42 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 7 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 15 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 N 0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 O -0.000047 -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 0.000522 -0.000000 -0.000001 0.000000 0.000000 -0.000000 20 C 0.001617 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.026919 -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C 0.001026 -0.000017 -0.000028 0.000000 0.000000 -0.000000 23 C 0.381990 0.000001 0.000041 0.000000 -0.000002 -0.000000 24 C -0.025687 -0.000226 -0.004926 -0.000004 0.000108 0.000000 25 O -0.000040 -0.000015 0.000054 0.000000 -0.000000 -0.000000 26 H -0.000730 0.000513 0.014401 0.000032 -0.000382 -0.000001 27 C -0.000002 -0.002027 -0.005951 -0.000124 0.000071 0.000016 28 C 0.000000 -0.032530 0.000625 0.003225 -0.000239 -0.000053 29 H -0.000000 0.000175 0.000118 -0.000025 0.000000 -0.000002 30 H 0.000006 0.002707 0.003519 0.000038 0.000012 -0.000002 31 N 0.000000 0.300345 -0.094444 -0.120353 0.008246 0.002780 32 H -0.000000 -0.002953 0.002885 0.000048 -0.000011 -0.000028 33 H 0.000000 0.003491 0.000212 -0.000037 0.000005 -0.000023 34 H -0.000000 -0.027950 0.002299 0.000436 -0.000167 -0.000182 35 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 36 H -0.001788 0.000000 0.000000 0.000000 -0.000000 -0.000000 37 H 0.458248 0.000000 -0.000004 -0.000000 -0.000000 0.000000 38 C 0.000000 4.057002 0.668262 0.342777 -0.048092 -0.018674 39 N -0.000004 0.668262 6.967130 -0.100656 0.319542 0.003140 40 N -0.000000 0.342777 -0.100656 7.147055 -0.013389 0.314969 41 H -0.000000 -0.048092 0.319542 -0.013389 0.412864 0.000191 42 H 0.000000 -0.018674 0.003140 0.314969 0.000191 0.340972 43 H 0.000000 -0.023561 -0.000397 0.329525 0.004359 -0.018368 43 1 C 0.000000 2 C 0.000000 3 O 0.000000 4 N -0.000000 5 C -0.000000 6 C -0.000000 7 N 0.000000 8 C -0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 O 0.000000 16 N -0.000000 17 O 0.000000 18 H 0.000000 19 C -0.000000 20 C 0.000000 21 C -0.000000 22 C -0.000000 23 C -0.000000 24 C 0.000000 25 O -0.000000 26 H -0.000001 27 C 0.000003 28 C -0.000095 29 H -0.000000 30 H 0.000003 31 N 0.004637 32 H 0.000001 33 H 0.000002 34 H 0.000009 35 H 0.000000 36 H -0.000000 37 H 0.000000 38 C -0.023561 39 N -0.000397 40 N 0.329525 41 H 0.004359 42 H -0.018368 43 H 0.331757 Mulliken charges: 1 1 C 0.336916 2 C -0.480517 3 O -0.741375 4 N -0.731173 5 C 0.269524 6 C 0.110627 7 N -0.794179 8 C 0.978203 9 H 0.230049 10 H 0.181769 11 H 0.192290 12 H 0.166394 13 H 0.450261 14 C 0.724370 15 O -0.636688 16 N -0.932186 17 O -0.737297 18 H 0.429675 19 C 0.245116 20 C 0.415664 21 C -0.262470 22 C 0.423600 23 C -0.199339 24 C -0.305447 25 O -0.714843 26 H 0.283761 27 C -0.016461 28 C -0.133741 29 H 0.176455 30 H 0.207185 31 N -0.795634 32 H 0.219679 33 H 0.187643 34 H 0.376649 35 H 0.275487 36 H 0.222522 37 H 0.211804 38 C 0.780773 39 N -0.775821 40 N -0.903519 41 H 0.316885 42 H 0.375264 43 H 0.372126 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.566965 2 C 0.059936 3 O -0.291114 4 N -0.731173 5 C 0.269524 6 C 0.386114 7 N -0.794179 8 C 0.978203 14 C 0.724370 15 O -0.636688 16 N -0.502512 17 O -0.737297 19 C 0.245116 20 C 0.415664 21 C -0.039947 22 C 0.423600 23 C 0.012465 24 C -0.021686 25 O -0.714843 27 C 0.367178 28 C 0.273582 31 N -0.418985 38 C 0.780773 39 N -0.458936 40 N -0.156130 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147050842 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 35.86 SMaxX= 30.59 Shift= 14.416257 5.003654 3.892142 Box 1 Number 0 centers from 1 to 136: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.59D+01 RnKept= 2.14D+01 NSMCal= 9316 NSMKep= 5827 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 58. PRISM was handed 2146499257 working-precision words and 5827 shell-pairs IPart= 0 NShTot= 5827 NBatch= 67 AvBLen= 87.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 59. Electronic moments (au): -182.00000000 3.14529219 0.81407994 -0.55343839 -12244.59877580 -1440.57508637 -272.46823107 -18.36004102 1.10425881 2.30441809 -16086.19748875 -1389.77576238 38.30494959 140.18959995 9122.94687111 1541.49028282 745.77268137 48.90701710 -7.72935869 -755.27228126 -1610309.83866773 -30899.51619128 -1724.36633961 53220.25456633 5968.32722598 -12175.13694935 -89.86851150 210.41547012 66.13961020 -61869.64404940 -26004.68506660 -1502.32664015 -503.72280868 721.40156610 1529.89269217 Electronic spatial extent (au): = 13957.6421 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 182.00000000 -0.00000000 0.00000000 0.00000000 12173.95344311 1326.73706043 165.70008965 0.00000000 0.00000000 -0.00000000 16789.87490168 1447.11969613 -64.17785542 24.18960621 -9140.62589770 -1620.62285019 -804.75413355 -64.86880369 -0.82124410 762.03479217 1580172.47096892 25948.70300566 891.13878560 -54109.70927694 -6508.17034286 11409.49731718 98.48892563 85.91749010 -91.81523238 53800.99044868 19068.39533077 475.54398114 1028.64898207 -722.92247714 -1534.06034529 Total moments (au): 0.00000000 3.14529219 0.81407994 -0.55343839 -70.64533269 -113.83802594 -106.76814142 -18.36004102 1.10425881 2.30441809 703.67741293 57.34393375 -25.87290582 164.37920616 -17.67902659 -79.13256738 -58.98145217 -15.96178659 -8.55060279 6.76251091 -30137.36769881 -4950.81318561 -833.22755401 -889.45471061 -539.84311687 -765.63963217 8.62041413 296.33296022 -25.67562218 -8068.65360073 -6936.28973583 -1026.78265901 524.92617340 -1.52091104 -4.16765312 Traceless Quadrup. (au): 26.43850066 -16.75419259 -9.68430807 -18.36004102 1.10425881 2.30441809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.9945 Y= 2.0692 Z= -1.4067 Tot= 8.3769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.0204 YY= -153.1160 ZZ= -143.6068 XY= -24.6949 XZ= 1.4853 YZ= 3.0995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.5607 YY= -22.5350 ZZ= -13.0257 XY= -24.6949 XZ= 1.4853 YZ= 3.0995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 500.8505 YYY= 40.8152 ZZZ= -18.4153 XYY= 116.9988 XXY= -12.5833 XXZ= -56.3235 XZZ= -41.9807 YZZ= -11.3610 YYZ= -6.0860 XYZ= 4.8133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11351.1778 YYYY= -1864.7136 ZZZZ= -313.8335 XXXY= -335.0113 XXXZ= -203.3308 YYYX= -288.3766 YYYZ= 3.2469 ZZZX= 111.6132 ZZZY= -9.6707 XXYY= -3039.0419 XXZZ= -2612.5393 YYZZ= -386.7356 XXYZ= 197.7124 YYXZ= -0.5728 ZZXY= -1.5697 N-N= 2.146151488052D+03 E-N=-7.115102137852D+03 KE= 1.202908759983D+03 Entering OneElI... OneElI was handed 2147133979 working-precision words. Calculate electrostatic properties NBasis = 411 MinDer = 0 MaxDer = 0 NGrid = 43 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 2 Levels= 1 BoxLen= 29.89 SMaxX= 30.59 Shift= 14.416257 5.003654 3.892142 Box 1 Number 0 centers from 1 to 132: Box 2 Number 4 centers from 133 to 136: ShPair: Thresh= 1.00D-13 NBox= 2 BxSize= 2.99D+01 RnKept= 1.80D+01 NSMCal= 9316 NSMKep= 5063 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 181. PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs PRISM was handed 178745724 working-precision words and 5063 shell-pairs IPart= 6 NShTot= 18060 NBatch= 420 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 3 NShTot= 18404 NBatch= 428 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 0 NShTot= 19178 NBatch= 446 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 9 NShTot= 17544 NBatch= 408 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 17415 NBatch= 405 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 10 NShTot= 17501 NBatch= 407 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 7 NShTot= 17845 NBatch= 415 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 17802 NBatch= 414 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 5 NShTot= 18103 NBatch= 421 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 2 NShTot= 18662 NBatch= 434 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 4 NShTot= 18275 NBatch= 425 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 18920 NBatch= 440 AvBLen= 43.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 2173. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.218772 0.133705 0.085067 2 Atom 0.013834 0.016867 -0.030701 3 Atom 1.470466 0.140144 -1.610610 4 Atom -0.343721 0.495922 -0.152201 5 Atom 0.104400 -0.190124 0.085724 6 Atom 0.240464 0.079457 -0.319921 7 Atom -0.405228 -0.451487 0.856715 8 Atom 0.248741 0.181054 -0.429795 9 Atom 0.102318 -0.205189 0.102871 10 Atom -0.311117 0.162160 0.148958 11 Atom 0.129308 -0.067089 -0.062219 12 Atom 0.111748 -0.218022 0.106274 13 Atom 0.247803 0.169798 -0.417602 14 Atom 0.156676 0.336541 -0.493217 15 Atom 0.735888 -0.180766 -0.555122 16 Atom -0.519316 -0.435365 0.954681 17 Atom -1.463968 -0.211016 1.674984 18 Atom 0.061506 -0.308572 0.247067 19 Atom 0.109899 -0.042116 -0.067782 20 Atom -0.224628 0.369675 -0.145048 21 Atom 0.148688 0.064211 -0.212898 22 Atom 0.230081 -0.045718 -0.184364 23 Atom 0.183037 0.159204 -0.342241 24 Atom 0.128968 0.094108 -0.223076 25 Atom -0.847149 -0.662161 1.509310 26 Atom -0.313313 0.138753 0.174560 27 Atom -0.389667 0.214428 0.175239 28 Atom -0.258710 0.175654 0.083056 29 Atom 0.141785 -0.207153 0.065368 30 Atom 0.077842 -0.064529 -0.013313 31 Atom -0.438847 -0.545822 0.984668 32 Atom 0.140572 -0.181199 0.040627 33 Atom 0.080057 -0.092589 0.012532 34 Atom 0.144473 -0.350423 0.205949 35 Atom 0.036749 -0.202236 0.165487 36 Atom 0.047666 -0.224726 0.177060 37 Atom 0.006168 -0.181414 0.175246 38 Atom 0.058750 0.314011 -0.372760 39 Atom 0.506378 -0.428395 -0.077983 40 Atom -0.575714 -0.044418 0.620132 41 Atom -0.144984 -0.051075 0.196059 42 Atom 0.116599 -0.052799 -0.063800 43 Atom -0.103981 -0.125064 0.229045 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.106860 -0.118760 0.290536 2 Atom 0.002941 0.033514 -0.033576 3 Atom 0.688404 0.029007 0.524042 4 Atom -0.561109 0.023418 -0.098266 5 Atom -0.215146 0.010523 -0.006410 6 Atom -0.127396 0.065472 -0.051507 7 Atom -0.075936 -0.088619 0.076231 8 Atom 0.166477 0.040969 -0.058114 9 Atom -0.128508 -0.046867 -0.129881 10 Atom 0.009693 -0.044442 -0.003696 11 Atom 0.083564 -0.074879 0.220456 12 Atom -0.132456 -0.040173 -0.138074 13 Atom 0.068101 0.147789 -0.208134 14 Atom 0.047814 0.048654 -0.042054 15 Atom -1.167230 0.211476 -0.108141 16 Atom -0.077498 -0.087806 0.105863 17 Atom -0.877699 -0.103396 -0.037702 18 Atom 0.238530 -0.024624 0.046717 19 Atom -0.174879 0.024281 -0.004213 20 Atom 0.074195 -0.006043 -0.034396 21 Atom -0.015633 0.014929 -0.020300 22 Atom 0.228751 0.005535 -0.008288 23 Atom -0.018443 0.019366 -0.037513 24 Atom -0.034294 0.013319 -0.019771 25 Atom 1.060841 -0.450764 0.216193 26 Atom 0.019284 -0.015169 0.003198 27 Atom 0.154095 -0.105061 0.053812 28 Atom 0.068077 -0.049012 -0.015450 29 Atom 0.022035 -0.008313 0.191290 30 Atom -0.109820 -0.111036 -0.198390 31 Atom -0.057768 -0.455333 0.053507 32 Atom 0.047867 -0.020385 0.206065 33 Atom -0.125719 -0.098664 -0.194839 34 Atom 0.134496 -0.065735 0.172421 35 Atom 0.201536 -0.026303 0.049893 36 Atom 0.199054 -0.019553 0.037100 37 Atom -0.222682 0.010649 0.018930 38 Atom -0.071767 0.058886 0.160938 39 Atom -0.301978 0.004511 -0.130461 40 Atom 0.062208 -0.060479 -0.673019 41 Atom -0.297984 -0.113284 -0.100204 42 Atom 0.126161 0.134235 -0.314879 43 Atom -0.302015 -0.069199 -0.104484 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6258 3.006 1.072 1.003 0.8915 0.4503 0.0493 4 N(14) Bbb -0.1614 0.775 0.277 0.259 -0.0908 0.0710 0.9933 Bcc 0.7872 -3.781 -1.349 -1.261 -0.4438 0.8901 -0.1042 Baa -0.5078 2.439 0.870 0.813 0.5913 0.8064 -0.0067 7 N(14) Bbb -0.3601 1.730 0.617 0.577 0.8031 -0.5881 0.0953 Bcc 0.8679 -4.168 -1.487 -1.390 -0.0730 0.0617 0.9954 Baa -0.5658 2.717 0.970 0.906 0.8649 0.5017 0.0150 16 N(14) Bbb -0.4028 1.934 0.690 0.645 -0.4980 0.8615 -0.0994 Bcc 0.9686 -4.652 -1.660 -1.552 -0.0628 0.0785 0.9949 Baa -0.6024 2.893 1.032 0.965 0.7741 0.5999 0.2019 31 N(14) Bbb -0.5182 2.489 0.888 0.830 -0.5670 0.7990 -0.2002 Bcc 1.1206 -5.382 -1.920 -1.795 -0.2814 0.0405 0.9587 Baa -0.5501 2.642 0.943 0.881 0.2648 0.9301 0.2545 39 N(14) Bbb -0.0480 0.230 0.082 0.077 -0.1313 -0.2267 0.9651 Bcc 0.5980 -2.872 -1.025 -0.958 0.9553 -0.2890 0.0621 Baa -0.5837 2.803 1.000 0.935 0.9841 -0.1714 -0.0464 40 N(14) Bbb -0.4591 2.205 0.787 0.736 0.1698 0.8319 0.5283 Bcc 1.0428 -5.008 -1.787 -1.671 -0.0520 -0.5278 0.8478 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 1 04:13:48 2024, MaxMem= 2147483648 cpu: 9.2 elap: 0.9 FitSet: NAtFit= 43 NAtPot= 43 NAtFrz= 0 MDM= 47 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 7 1.50 5 6 1.50 6 6 1.50 7 7 1.50 8 6 1.50 9 1 1.20 10 1 1.20 11 1 1.20 12 1 1.20 13 1 1.20 14 6 1.50 15 8 1.40 16 7 1.50 17 8 1.40 18 1 1.20 19 6 1.50 20 6 1.50 21 6 1.50 22 6 1.50 23 6 1.50 24 6 1.50 25 8 1.40 26 1 1.20 27 6 1.50 28 6 1.50 29 1 1.20 30 1 1.20 31 7 1.50 32 1 1.20 33 1 1.20 34 1 1.20 35 1 1.20 36 1 1.20 37 1 1.20 38 6 1.50 39 7 1.50 40 7 1.50 41 1 1.20 42 1 1.20 43 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -5.914176 -0.340103 -0.271378 Atomic Center 2 is at -6.550721 -0.010273 1.064141 Atomic Center 3 is at -6.275732 0.653185 -1.177575 Atomic Center 4 is at -2.486187 -1.697389 0.125875 Atomic Center 5 is at -2.393683 0.697988 -0.015970 Atomic Center 6 is at -3.713939 0.737956 -0.162910 Atomic Center 7 is at -4.448511 -0.416817 -0.176468 Atomic Center 8 is at -3.849393 -1.664124 0.017892 Atomic Center 9 is at -6.231932 -1.312509 -0.605812 Atomic Center 10 is at -7.628755 0.013032 0.958516 Atomic Center 11 is at -6.282850 -0.763608 1.794460 Atomic Center 12 is at -6.219942 0.960979 1.416814 Atomic Center 13 is at -6.078365 0.365601 -2.059633 Atomic Center 14 is at -1.798493 -0.608275 0.116556 Atomic Center 15 is at -4.536094 -2.647820 0.078203 Atomic Center 16 is at -0.461429 -0.656388 0.227653 Atomic Center 17 is at -1.643566 1.842565 0.005979 Atomic Center 18 is at -0.021527 -1.545909 0.304831 Atomic Center 19 is at 0.322834 0.502495 0.168349 Atomic Center 20 is at -0.287033 1.735635 0.053911 Atomic Center 21 is at 0.462332 2.896864 -0.002662 Atomic Center 22 is at 1.711917 0.421660 0.224922 Atomic Center 23 is at 1.838039 2.803644 0.055435 Atomic Center 24 is at 2.476204 1.574963 0.166848 Atomic Center 25 is at 2.189680 -0.839776 0.334236 Atomic Center 26 is at 3.547863 1.529740 0.197665 Atomic Center 27 is at 3.561128 -1.078519 0.565698 Atomic Center 28 is at 4.332859 -1.141591 -0.750136 Atomic Center 29 is at 3.602397 -2.038022 1.065549 Atomic Center 30 is at 3.976192 -0.332219 1.225981 Atomic Center 31 is at 5.745139 -1.400337 -0.568047 Atomic Center 32 is at 4.226525 -0.216065 -1.294151 Atomic Center 33 is at 3.922449 -1.934220 -1.364466 Atomic Center 34 is at 5.990036 -2.323942 -0.285821 Atomic Center 35 is at -4.250638 1.655475 -0.292093 Atomic Center 36 is at -0.041920 3.840351 -0.090370 Atomic Center 37 is at 2.432370 3.697632 0.009414 Atomic Center 38 is at 6.588270 -0.413837 -0.118126 Atomic Center 39 is at 6.170555 0.760588 0.093206 Atomic Center 40 is at 7.880206 -0.879850 0.075581 Atomic Center 41 is at 6.915155 1.389337 0.326087 Atomic Center 42 is at 8.196078 -1.536219 -0.606786 Atomic Center 43 is at 8.557278 -0.170236 0.253043 ESP Fit Center 44 is at -7.963258 -0.548474 -0.681068 ESP Fit Center 45 is at -7.879368 -0.956686 -0.681068 ESP Fit Center 46 is at -7.842950 -0.549869 -1.075013 ESP Fit Center 47 is at -6.345877 0.344529 3.123790 ESP Fit Center 48 is at -6.755566 0.344529 3.123790 ESP Fit Center 49 is at -5.854753 0.391545 3.004288 ESP Fit Center 50 is at -6.952539 0.685696 3.004288 ESP Fit Center 51 is at -7.246690 0.391545 3.004288 ESP Fit Center 52 is at -7.354357 -0.010273 3.004288 ESP Fit Center 53 is at -7.253814 0.920772 2.810227 ESP Fit Center 54 is at -7.542668 0.603914 2.810227 ESP Fit Center 55 is at -7.697554 0.204107 2.810227 ESP Fit Center 56 is at -7.697554 -0.224653 2.810227 ESP Fit Center 57 is at -7.523140 1.111958 2.549065 ESP Fit Center 58 is at -7.799919 0.792538 2.549065 ESP Fit Center 59 is at -7.975496 -0.428624 2.549065 ESP Fit Center 60 is at -7.799919 -0.813083 2.549065 ESP Fit Center 61 is at -4.804635 -0.010273 2.230838 ESP Fit Center 62 is at -4.855373 0.407593 2.230838 ESP Fit Center 63 is at -7.857686 1.147596 2.230838 ESP Fit Center 64 is at -7.857686 -1.168142 2.230838 ESP Fit Center 65 is at -4.655934 0.406801 1.867776 ESP Fit Center 66 is at -7.811445 1.618448 1.473830 ESP Fit Center 67 is at -7.811445 -1.638993 1.473830 ESP Fit Center 68 is at -7.717419 1.735813 1.064141 ESP Fit Center 69 is at -7.717419 -1.756359 1.064141 ESP Fit Center 70 is at -7.354357 -1.950420 1.064141 ESP Fit Center 71 is at -7.457779 1.838889 0.654451 ESP Fit Center 72 is at -7.811445 -1.638993 0.654451 ESP Fit Center 73 is at -7.457779 -1.859435 0.654451 ESP Fit Center 74 is at -7.268844 1.792079 0.260505 ESP Fit Center 75 is at -7.639507 1.595566 0.260505 ESP Fit Center 76 is at -7.639507 -1.616111 0.260505 ESP Fit Center 77 is at -6.068442 2.094923 0.133921 ESP Fit Center 78 is at -6.483023 2.094923 0.133921 ESP Fit Center 79 is at -6.880811 1.978122 0.133921 ESP Fit Center 80 is at -7.229579 1.753983 0.133921 ESP Fit Center 81 is at -6.169151 2.347246 -0.197575 ESP Fit Center 82 is at -6.593795 2.320529 -0.197575 ESP Fit Center 83 is at -6.998454 2.189048 -0.197575 ESP Fit Center 84 is at -7.357702 1.961062 -0.197575 ESP Fit Center 85 is at -7.648966 1.650898 -0.197575 ESP Fit Center 86 is at -7.853944 1.278044 -0.197575 ESP Fit Center 87 is at -5.860938 2.470520 -0.571901 ESP Fit Center 88 is at -6.275732 2.517256 -0.571901 ESP Fit Center 89 is at -6.690527 2.470520 -0.571901 ESP Fit Center 90 is at -7.084522 2.332655 -0.571901 ESP Fit Center 91 is at -7.437961 2.110575 -0.571901 ESP Fit Center 92 is at -7.733122 1.815414 -0.571901 ESP Fit Center 93 is at -7.955202 1.461975 -0.571901 ESP Fit Center 94 is at -8.093067 1.067980 -0.571901 ESP Fit Center 95 is at -8.139803 0.653185 -0.571901 ESP Fit Center 96 is at -5.754249 2.531398 -0.972699 ESP Fit Center 97 is at -6.170201 2.599589 -0.972699 ESP Fit Center 98 is at -6.591088 2.576770 -0.972699 ESP Fit Center 99 is at -6.997229 2.464005 -0.972699 ESP Fit Center 100 is at -7.369633 2.266569 -0.972699 ESP Fit Center 101 is at -7.690888 1.993692 -0.972699 ESP Fit Center 102 is at -7.945972 1.658135 -0.972699 ESP Fit Center 103 is at -8.122958 1.275588 -0.972699 ESP Fit Center 104 is at -8.213569 0.863938 -0.972699 ESP Fit Center 105 is at -8.213569 0.442433 -0.972699 ESP Fit Center 106 is at -8.122958 0.030783 -0.972699 ESP Fit Center 107 is at -7.945972 -0.351765 -0.972699 ESP Fit Center 108 is at -5.362681 2.375383 -1.382451 ESP Fit Center 109 is at -5.754249 2.531398 -1.382451 ESP Fit Center 110 is at -6.170201 2.599589 -1.382451 ESP Fit Center 111 is at -6.591088 2.576770 -1.382451 ESP Fit Center 112 is at -6.997229 2.464005 -1.382451 ESP Fit Center 113 is at -7.369633 2.266569 -1.382451 ESP Fit Center 114 is at -7.690888 1.993692 -1.382451 ESP Fit Center 115 is at -7.945972 1.658135 -1.382451 ESP Fit Center 116 is at -8.122958 1.275588 -1.382451 ESP Fit Center 117 is at -8.213569 0.863938 -1.382451 ESP Fit Center 118 is at -8.213569 0.442433 -1.382451 ESP Fit Center 119 is at -8.122958 0.030783 -1.382451 ESP Fit Center 120 is at -7.945972 -0.351765 -1.382451 ESP Fit Center 121 is at -7.690888 -0.687322 -1.382451 ESP Fit Center 122 is at -5.113503 2.110575 -1.783248 ESP Fit Center 123 is at -5.466942 2.332655 -1.783248 ESP Fit Center 124 is at -5.860938 2.470520 -1.783248 ESP Fit Center 125 is at -6.275732 2.517256 -1.783248 ESP Fit Center 126 is at -6.690527 2.470520 -1.783248 ESP Fit Center 127 is at -7.084522 2.332655 -1.783248 ESP Fit Center 128 is at -7.437961 2.110575 -1.783248 ESP Fit Center 129 is at -7.733122 1.815414 -1.783248 ESP Fit Center 130 is at -7.955202 1.461975 -1.783248 ESP Fit Center 131 is at -8.093067 1.067980 -1.783248 ESP Fit Center 132 is at -8.139803 0.653185 -1.783248 ESP Fit Center 133 is at -8.093067 0.238391 -1.783248 ESP Fit Center 134 is at -7.955202 -0.155605 -1.783248 ESP Fit Center 135 is at -7.733122 -0.509044 -1.783248 ESP Fit Center 136 is at -7.437961 -0.804204 -1.783248 ESP Fit Center 137 is at -4.788281 1.470919 -2.157575 ESP Fit Center 138 is at -5.038374 1.815142 -2.157575 ESP Fit Center 139 is at -5.366215 2.086356 -2.157575 ESP Fit Center 140 is at -5.751204 2.267518 -2.157575 ESP Fit Center 141 is at -6.169151 2.347246 -2.157575 ESP Fit Center 142 is at -6.593795 2.320529 -2.157575 ESP Fit Center 143 is at -6.998454 2.189048 -2.157575 ESP Fit Center 144 is at -7.357702 1.961062 -2.157575 ESP Fit Center 145 is at -7.648966 1.650898 -2.157575 ESP Fit Center 146 is at -7.853944 1.278044 -2.157575 ESP Fit Center 147 is at -7.959758 0.865927 -2.157575 ESP Fit Center 148 is at -7.959758 0.440443 -2.157575 ESP Fit Center 149 is at -7.853944 0.028327 -2.157575 ESP Fit Center 150 is at -7.648966 -0.344527 -2.157575 ESP Fit Center 151 is at -5.670654 1.978122 -2.489071 ESP Fit Center 152 is at -6.068442 2.094923 -2.489071 ESP Fit Center 153 is at -6.483023 2.094923 -2.489071 ESP Fit Center 154 is at -6.880811 1.978122 -2.489071 ESP Fit Center 155 is at -7.229579 1.753983 -2.489071 ESP Fit Center 156 is at -7.501072 1.440663 -2.489071 ESP Fit Center 157 is at -7.673295 1.063547 -2.489071 ESP Fit Center 158 is at -7.732296 0.653185 -2.489071 ESP Fit Center 159 is at -2.486187 -1.697389 2.225875 ESP Fit Center 160 is at -2.076497 -1.697389 2.185524 ESP Fit Center 161 is at -2.281342 -1.342588 2.185524 ESP Fit Center 162 is at -2.691032 -1.342588 2.185524 ESP Fit Center 163 is at -2.895877 -1.697389 2.185524 ESP Fit Center 164 is at -2.691032 -2.052191 2.185524 ESP Fit Center 165 is at -2.281342 -2.052191 2.185524 ESP Fit Center 166 is at -1.682552 -1.697389 2.066022 ESP Fit Center 167 is at -2.888004 -1.001421 2.066022 ESP Fit Center 168 is at -3.182155 -1.295572 2.066022 ESP Fit Center 169 is at -3.289822 -1.697389 2.066022 ESP Fit Center 170 is at -3.182155 -2.099207 2.066022 ESP Fit Center 171 is at -2.888004 -2.393358 2.066022 ESP Fit Center 172 is at -2.486187 -2.501024 2.066022 ESP Fit Center 173 is at -2.084369 -2.393358 2.066022 ESP Fit Center 174 is at -1.790218 -2.099207 2.066022 ESP Fit Center 175 is at -1.319489 -1.697389 1.871962 ESP Fit Center 176 is at -3.189279 -0.766344 1.871962 ESP Fit Center 177 is at -3.189279 -2.628434 1.871962 ESP Fit Center 178 is at -2.805469 -2.819549 1.871962 ESP Fit Center 179 is at -2.378538 -2.859110 1.871962 ESP Fit Center 180 is at -1.966145 -2.741774 1.871962 ESP Fit Center 181 is at -1.623987 -2.483388 1.871962 ESP Fit Center 182 is at -1.398274 -2.118849 1.871962 ESP Fit Center 183 is at -3.103047 -3.048124 1.610800 ESP Fit Center 184 is at -2.697514 -3.167199 1.610800 ESP Fit Center 185 is at -2.274860 -3.167199 1.610800 ESP Fit Center 186 is at -1.869327 -3.048124 1.610800 ESP Fit Center 187 is at -1.513768 -2.819620 1.610800 ESP Fit Center 188 is at -1.236989 -2.500200 1.610800 ESP Fit Center 189 is at -3.105358 -3.330008 1.292573 ESP Fit Center 190 is at -2.696654 -3.430744 1.292573 ESP Fit Center 191 is at -2.275719 -3.430744 1.292573 ESP Fit Center 192 is at -1.867016 -3.330008 1.292573 ESP Fit Center 193 is at -1.494297 -3.134390 1.292573 ESP Fit Center 194 is at -1.179223 -2.855258 1.292573 ESP Fit Center 195 is at -2.800068 -3.611978 0.929511 ESP Fit Center 196 is at -2.381149 -3.634691 0.929511 ESP Fit Center 197 is at -1.967143 -3.566818 0.929511 ESP Fit Center 198 is at -1.577406 -3.411532 0.929511 ESP Fit Center 199 is at -1.230162 -3.176096 0.929511 ESP Fit Center 200 is at -0.941649 -2.871516 0.929511 ESP Fit Center 201 is at -2.590506 -3.754395 0.535565 ESP Fit Center 202 is at -2.174299 -3.733287 0.535565 ESP Fit Center 203 is at -1.770860 -3.628830 0.535565 ESP Fit Center 204 is at -1.396707 -3.445299 0.535565 ESP Fit Center 205 is at -1.067157 -3.190208 0.535565 ESP Fit Center 206 is at -2.895877 -3.757038 0.125875 ESP Fit Center 207 is at -2.486187 -3.797389 0.125875 ESP Fit Center 208 is at -2.076497 -3.757038 0.125875 ESP Fit Center 209 is at -1.682552 -3.637536 0.125875 ESP Fit Center 210 is at -1.319489 -3.443475 0.125875 ESP Fit Center 211 is at -1.001263 -3.182313 0.125875 ESP Fit Center 212 is at -2.590506 -3.754395 -0.283814 ESP Fit Center 213 is at -2.174299 -3.733287 -0.283814 ESP Fit Center 214 is at -1.770860 -3.628830 -0.283814 ESP Fit Center 215 is at -1.396707 -3.445299 -0.283814 ESP Fit Center 216 is at -1.067157 -3.190208 -0.283814 ESP Fit Center 217 is at -2.800068 -3.611978 -0.677760 ESP Fit Center 218 is at -2.381149 -3.634691 -0.677760 ESP Fit Center 219 is at -1.967143 -3.566818 -0.677760 ESP Fit Center 220 is at -1.577406 -3.411532 -0.677760 ESP Fit Center 221 is at -1.230162 -3.176096 -0.677760 ESP Fit Center 222 is at -0.941649 -2.871516 -0.677760 ESP Fit Center 223 is at -2.696654 -3.430744 -1.040822 ESP Fit Center 224 is at -2.275719 -3.430744 -1.040822 ESP Fit Center 225 is at -1.867016 -3.330008 -1.040822 ESP Fit Center 226 is at -1.494297 -3.134390 -1.040822 ESP Fit Center 227 is at -1.179223 -2.855258 -1.040822 ESP Fit Center 228 is at -0.940104 -2.508836 -1.040822 ESP Fit Center 229 is at -2.697514 -3.167199 -1.359049 ESP Fit Center 230 is at -2.274860 -3.167199 -1.359049 ESP Fit Center 231 is at -1.869327 -3.048124 -1.359049 ESP Fit Center 232 is at -1.513768 -2.819620 -1.359049 ESP Fit Center 233 is at -1.236989 -2.500200 -1.359049 ESP Fit Center 234 is at -1.061412 -2.115741 -1.359049 ESP Fit Center 235 is at -1.319489 -1.697389 -1.620211 ESP Fit Center 236 is at -2.805469 -2.819549 -1.620211 ESP Fit Center 237 is at -2.378538 -2.859110 -1.620211 ESP Fit Center 238 is at -1.966145 -2.741774 -1.620211 ESP Fit Center 239 is at -1.623987 -2.483388 -1.620211 ESP Fit Center 240 is at -1.398274 -2.118849 -1.620211 ESP Fit Center 241 is at -1.682552 -1.697389 -1.814272 ESP Fit Center 242 is at -2.888004 -1.001421 -1.814272 ESP Fit Center 243 is at -2.888004 -2.393358 -1.814272 ESP Fit Center 244 is at -2.486187 -2.501024 -1.814272 ESP Fit Center 245 is at -2.084369 -2.393358 -1.814272 ESP Fit Center 246 is at -1.790218 -2.099207 -1.814272 ESP Fit Center 247 is at -2.076497 -1.697389 -1.933774 ESP Fit Center 248 is at -2.281342 -1.342588 -1.933774 ESP Fit Center 249 is at -2.691032 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2.113560 ESP Fit Center 1117 is at 0.516602 1.735635 1.994058 ESP Fit Center 1118 is at 0.408936 2.137453 1.994058 ESP Fit Center 1119 is at -0.287033 2.539271 1.994058 ESP Fit Center 1120 is at -0.688850 2.431604 1.994058 ESP Fit Center 1121 is at -0.983001 2.137453 1.994058 ESP Fit Center 1122 is at -1.090668 1.735635 1.994058 ESP Fit Center 1123 is at -0.983001 1.333818 1.994058 ESP Fit Center 1124 is at -0.688850 1.039667 1.994058 ESP Fit Center 1125 is at 0.879665 1.735635 1.799997 ESP Fit Center 1126 is at -0.990125 2.666680 1.799997 ESP Fit Center 1127 is at -1.278979 1.121448 1.799997 ESP Fit Center 1128 is at -0.990125 0.804591 1.799997 ESP Fit Center 1129 is at -0.990125 2.666680 -1.692176 ESP Fit Center 1130 is at -0.990125 0.804591 -1.692176 ESP Fit Center 1131 is at 0.516602 1.735635 -1.886236 ESP Fit Center 1132 is at -0.688850 2.431604 -1.886236 ESP Fit Center 1133 is at -0.983001 2.137453 -1.886236 ESP Fit Center 1134 is at -1.090668 1.735635 -1.886236 ESP Fit Center 1135 is at -0.983001 1.333818 -1.886236 ESP Fit Center 1136 is at -0.688850 1.039667 -1.886236 ESP Fit Center 1137 is at -0.287033 0.932000 -1.886236 ESP Fit Center 1138 is at 0.114785 1.039667 -1.886236 ESP Fit Center 1139 is at 0.408936 1.333818 -1.886236 ESP Fit Center 1140 is at 0.122657 1.735635 -2.005739 ESP Fit Center 1141 is at -0.082188 2.090437 -2.005739 ESP Fit Center 1142 is at -0.491878 2.090437 -2.005739 ESP Fit Center 1143 is at -0.696723 1.735635 -2.005739 ESP Fit Center 1144 is at -0.491878 1.380834 -2.005739 ESP Fit Center 1145 is at -0.082188 1.380834 -2.005739 ESP Fit Center 1146 is at -0.287033 1.735635 -2.046089 ESP Fit Center 1147 is at 0.462332 2.896864 2.097338 ESP Fit Center 1148 is at 0.872022 2.896864 2.056987 ESP Fit Center 1149 is at 0.667177 3.251666 2.056987 ESP Fit Center 1150 is at 0.257487 3.251666 2.056987 ESP Fit Center 1151 is at 0.052642 2.896864 2.056987 ESP Fit Center 1152 is at 0.257487 2.542063 2.056987 ESP Fit Center 1153 is at 0.667177 2.542063 2.056987 ESP Fit Center 1154 is at 0.864150 3.592833 1.937485 ESP Fit Center 1155 is at 0.462332 3.700500 1.937485 ESP Fit Center 1156 is at 0.060514 3.592833 1.937485 ESP Fit Center 1157 is at -0.233637 3.298682 1.937485 ESP Fit Center 1158 is at -0.341303 2.896864 1.937485 ESP Fit Center 1159 is at 0.864150 2.200896 1.937485 ESP Fit Center 1160 is at 0.982374 3.941249 1.743424 ESP Fit Center 1161 is at 0.569981 4.058585 1.743424 ESP Fit Center 1162 is at 0.143050 4.019024 1.743424 ESP Fit Center 1163 is at -0.240760 3.827909 1.743424 ESP Fit Center 1164 is at -0.529614 3.511052 1.743424 ESP Fit Center 1165 is at -0.684500 3.111245 1.743424 ESP Fit Center 1166 is at 0.982374 1.852480 1.743424 ESP Fit Center 1167 is at 1.079192 4.247599 1.482262 ESP Fit Center 1168 is at 0.673659 4.366674 1.482262 ESP Fit Center 1169 is at 0.251005 4.366674 1.482262 ESP Fit Center 1170 is at -0.786866 3.699675 1.482262 ESP Fit Center 1171 is at -0.962442 3.315216 1.482262 ESP Fit Center 1172 is at 1.081503 4.529483 1.164035 ESP Fit Center 1173 is at 1.081503 4.529483 -1.169360 ESP Fit Center 1174 is at 1.079192 4.247599 -1.487587 ESP Fit Center 1175 is at -0.962442 3.315216 -1.487587 ESP Fit Center 1176 is at 0.982374 3.941249 -1.748749 ESP Fit Center 1177 is at 0.569981 4.058585 -1.748749 ESP Fit Center 1178 is at -0.529614 3.511052 -1.748749 ESP Fit Center 1179 is at -0.684500 3.111245 -1.748749 ESP Fit Center 1180 is at 0.982374 1.852480 -1.748749 ESP Fit Center 1181 is at 1.158300 3.298682 -1.942809 ESP Fit Center 1182 is at 0.864150 3.592833 -1.942809 ESP Fit Center 1183 is at 0.462332 3.700500 -1.942809 ESP Fit Center 1184 is at 0.060514 3.592833 -1.942809 ESP Fit Center 1185 is at -0.233637 3.298682 -1.942809 ESP Fit Center 1186 is at -0.341303 2.896864 -1.942809 ESP Fit Center 1187 is at -0.233637 2.495047 -1.942809 ESP Fit Center 1188 is at 0.462332 2.093229 -1.942809 ESP Fit Center 1189 is at 0.864150 2.200896 -1.942809 ESP Fit Center 1190 is at 1.158300 2.495047 -1.942809 ESP Fit Center 1191 is at 0.872022 2.896864 -2.062312 ESP Fit Center 1192 is at 0.667177 3.251666 -2.062312 ESP Fit Center 1193 is at 0.257487 3.251666 -2.062312 ESP Fit Center 1194 is at 0.052642 2.896864 -2.062312 ESP Fit Center 1195 is at 0.257487 2.542063 -2.062312 ESP Fit Center 1196 is at 0.667177 2.542063 -2.062312 ESP Fit Center 1197 is at 0.462332 2.896864 -2.102662 ESP Fit Center 1198 is at 1.711917 0.421660 2.324922 ESP Fit Center 1199 is at 2.121607 0.421660 2.284572 ESP Fit Center 1200 is at 1.916762 0.776461 2.284572 ESP Fit Center 1201 is at 1.507072 0.776461 2.284572 ESP Fit Center 1202 is at 1.302227 0.421660 2.284572 ESP Fit Center 1203 is at 1.507072 0.066858 2.284572 ESP Fit Center 1204 is at 1.916762 0.066858 2.284572 ESP Fit Center 1205 is at 2.515552 0.421660 2.165069 ESP Fit Center 1206 is at 2.407886 0.823477 2.165069 ESP Fit Center 1207 is at 1.711917 1.225295 2.165069 ESP Fit Center 1208 is at 1.310099 1.117628 2.165069 ESP Fit Center 1209 is at 1.015949 0.823477 2.165069 ESP Fit Center 1210 is at 1.015949 0.019842 2.165069 ESP Fit Center 1211 is at 1.310099 -0.274309 2.165069 ESP Fit Center 1212 is at 2.407886 0.019842 2.165069 ESP Fit Center 1213 is at 1.392635 1.543819 1.971009 ESP Fit Center 1214 is at 1.008825 1.352704 1.971009 ESP Fit Center 1215 is at 1.008825 -0.509385 1.971009 ESP Fit Center 1216 is at 1.392635 -0.700500 -1.521164 ESP Fit Center 1217 is at 2.515552 0.421660 -1.715225 ESP Fit Center 1218 is at 1.310099 1.117628 -1.715225 ESP Fit Center 1219 is at 1.310099 -0.274309 -1.715225 ESP Fit Center 1220 is at 1.711917 -0.381975 -1.715225 ESP Fit Center 1221 is at 2.113735 -0.274309 -1.715225 ESP Fit Center 1222 is at 2.407886 0.019842 -1.715225 ESP Fit Center 1223 is at 2.121607 0.421660 -1.834727 ESP Fit Center 1224 is at 1.916762 0.776461 -1.834727 ESP Fit Center 1225 is at 1.507072 0.776461 -1.834727 ESP Fit Center 1226 is at 1.302227 0.421660 -1.834727 ESP Fit Center 1227 is at 1.507072 0.066858 -1.834727 ESP Fit Center 1228 is at 1.916762 0.066858 -1.834727 ESP Fit Center 1229 is at 1.711917 0.421660 -1.875078 ESP Fit Center 1230 is at 1.838039 2.803644 2.155435 ESP Fit Center 1231 is at 2.247729 2.803644 2.115084 ESP Fit Center 1232 is at 2.042884 3.158446 2.115084 ESP Fit Center 1233 is at 1.633195 3.158446 2.115084 ESP Fit Center 1234 is at 1.428350 2.803644 2.115084 ESP Fit Center 1235 is at 1.633195 2.448843 2.115084 ESP Fit Center 1236 is at 2.042884 2.448843 2.115084 ESP Fit Center 1237 is at 2.641675 2.803644 1.995582 ESP Fit Center 1238 is at 2.534008 3.205462 1.995582 ESP Fit Center 1239 is at 2.239857 3.499613 1.995582 ESP Fit Center 1240 is at 1.838039 3.607279 1.995582 ESP Fit Center 1241 is at 1.436222 3.499613 1.995582 ESP Fit Center 1242 is at 1.142071 3.205462 1.995582 ESP Fit Center 1243 is at 1.142071 2.401827 1.995582 ESP Fit Center 1244 is at 1.436222 2.107676 1.995582 ESP Fit Center 1245 is at 3.004737 2.803644 1.801521 ESP Fit Center 1246 is at 2.925952 3.225104 1.801521 ESP Fit Center 1247 is at 2.700239 3.589643 1.801521 ESP Fit Center 1248 is at 2.358081 3.848029 1.801521 ESP Fit Center 1249 is at 1.945689 3.965365 1.801521 ESP Fit Center 1250 is at 1.518757 3.925804 1.801521 ESP Fit Center 1251 is at 1.134947 1.872600 1.801521 ESP Fit Center 1252 is at 3.262814 3.221996 1.540359 ESP Fit Center 1253 is at 1.626713 4.273454 1.540359 ESP Fit Center 1254 is at 1.221180 4.154379 1.540359 ESP Fit Center 1255 is at 3.533387 3.221510 1.222132 ESP Fit Center 1256 is at 1.627572 4.536999 1.222132 ESP Fit Center 1257 is at 1.218869 4.436263 1.222132 ESP Fit Center 1258 is at 3.322964 2.803644 -1.429490 ESP Fit Center 1259 is at 3.262814 3.221996 -1.429490 ESP Fit Center 1260 is at 1.626713 4.273454 -1.429490 ESP Fit Center 1261 is at 3.004737 2.803644 -1.690652 ESP Fit Center 1262 is at 2.925952 3.225104 -1.690652 ESP Fit Center 1263 is at 2.700239 3.589643 -1.690652 ESP Fit Center 1264 is at 2.358081 3.848029 -1.690652 ESP Fit Center 1265 is at 1.945689 3.965365 -1.690652 ESP Fit Center 1266 is at 1.518757 3.925804 -1.690652 ESP Fit Center 1267 is at 2.641675 2.803644 -1.884712 ESP Fit Center 1268 is at 2.534008 3.205462 -1.884712 ESP Fit Center 1269 is at 2.239857 3.499613 -1.884712 ESP Fit Center 1270 is at 1.838039 3.607279 -1.884712 ESP Fit Center 1271 is at 1.436222 3.499613 -1.884712 ESP Fit Center 1272 is at 1.436222 2.107676 -1.884712 ESP Fit Center 1273 is at 1.838039 2.000009 -1.884712 ESP Fit Center 1274 is at 2.239857 2.107676 -1.884712 ESP Fit Center 1275 is at 2.534008 2.401827 -1.884712 ESP Fit Center 1276 is at 2.247729 2.803644 -2.004215 ESP Fit Center 1277 is at 2.042884 3.158446 -2.004215 ESP Fit Center 1278 is at 1.633195 3.158446 -2.004215 ESP Fit Center 1279 is at 1.428350 2.803644 -2.004215 ESP Fit Center 1280 is at 1.633195 2.448843 -2.004215 ESP Fit Center 1281 is at 2.042884 2.448843 -2.004215 ESP Fit Center 1282 is at 1.838039 2.803644 -2.044565 ESP Fit Center 1283 is at 2.476204 1.574963 2.266848 ESP Fit Center 1284 is at 2.885894 1.574963 2.226497 ESP Fit Center 1285 is at 2.681049 1.929765 2.226497 ESP Fit Center 1286 is at 2.271360 1.929765 2.226497 ESP Fit Center 1287 is at 2.066515 1.574963 2.226497 ESP Fit Center 1288 is at 2.271360 1.220162 2.226497 ESP Fit Center 1289 is at 2.681049 1.220162 2.226497 ESP Fit Center 1290 is at 3.279840 1.574963 2.106995 ESP Fit Center 1291 is at 3.172173 1.976781 2.106995 ESP Fit Center 1292 is at 2.878022 2.270932 2.106995 ESP Fit Center 1293 is at 2.476204 2.378599 2.106995 ESP Fit Center 1294 is at 2.074387 2.270932 2.106995 ESP Fit Center 1295 is at 1.780236 1.976781 2.106995 ESP Fit Center 1296 is at 1.672569 1.574963 2.106995 ESP Fit Center 1297 is at 2.878022 0.878995 2.106995 ESP Fit Center 1298 is at 3.172173 1.173146 2.106995 ESP Fit Center 1299 is at 3.642902 1.574963 1.912934 ESP Fit Center 1300 is at 3.564117 1.996423 1.912934 ESP Fit Center 1301 is at 3.338404 2.360962 1.912934 ESP Fit Center 1302 is at 2.996246 2.619348 1.912934 ESP Fit Center 1303 is at 1.329372 1.789343 1.912934 ESP Fit Center 1304 is at 3.564117 1.153504 1.912934 ESP Fit Center 1305 is at 3.725402 2.377774 1.651772 ESP Fit Center 1306 is at 3.448623 2.697194 1.651772 ESP Fit Center 1307 is at 3.732229 3.053670 0.970483 ESP Fit Center 1308 is at 3.783169 2.732833 -0.999849 ESP Fit Center 1309 is at 3.725402 2.377774 -1.318076 ESP Fit Center 1310 is at 3.448623 2.697194 -1.318076 ESP Fit Center 1311 is at 3.642902 1.574963 -1.579238 ESP Fit Center 1312 is at 3.564117 1.996423 -1.579238 ESP Fit Center 1313 is at 3.338404 2.360962 -1.579238 ESP Fit Center 1314 is at 3.279840 1.574963 -1.773299 ESP Fit Center 1315 is at 3.172173 1.976781 -1.773299 ESP Fit Center 1316 is at 2.878022 2.270932 -1.773299 ESP Fit Center 1317 is at 1.672569 1.574963 -1.773299 ESP Fit Center 1318 is at 1.780236 1.173146 -1.773299 ESP Fit Center 1319 is at 2.476204 0.771328 -1.773299 ESP Fit Center 1320 is at 2.878022 0.878995 -1.773299 ESP Fit Center 1321 is at 3.172173 1.173146 -1.773299 ESP Fit Center 1322 is at 2.885894 1.574963 -1.892801 ESP Fit Center 1323 is at 2.681049 1.929765 -1.892801 ESP Fit Center 1324 is at 2.271360 1.929765 -1.892801 ESP Fit Center 1325 is at 2.066515 1.574963 -1.892801 ESP Fit Center 1326 is at 2.271360 1.220162 -1.892801 ESP Fit Center 1327 is at 2.681049 1.220162 -1.892801 ESP Fit Center 1328 is at 2.476204 1.574963 -1.933152 ESP Fit Center 1329 is at 2.189680 -0.839776 2.294236 ESP Fit Center 1330 is at 2.393434 -0.486865 2.251406 ESP Fit Center 1331 is at 1.985927 -0.486865 2.251406 ESP Fit Center 1332 is at 1.782173 -0.839776 2.251406 ESP Fit Center 1333 is at 1.985927 -1.192687 2.251406 ESP Fit Center 1334 is at 1.392476 -0.839776 2.124786 ESP Fit Center 1335 is at 1.499282 -1.238378 2.124786 ESP Fit Center 1336 is at 1.791078 -1.530175 2.124786 ESP Fit Center 1337 is at 2.189680 -1.636980 2.124786 ESP Fit Center 1338 is at 1.057237 -1.051466 1.919910 ESP Fit Center 1339 is at 1.210180 -1.446257 1.919910 ESP Fit Center 1340 is at 1.495410 -1.759139 1.919910 ESP Fit Center 1341 is at 1.874404 -1.947856 1.919910 ESP Fit Center 1342 is at 1.235834 -1.940573 1.645732 ESP Fit Center 1343 is at 1.584602 -2.164713 1.645732 ESP Fit Center 1344 is at 1.982390 -2.281514 1.645732 ESP Fit Center 1345 is at 1.466958 -2.375638 1.314236 ESP Fit Center 1346 is at 1.871617 -2.507120 1.314236 ESP Fit Center 1347 is at 1.380890 -2.519246 0.939910 ESP Fit Center 1348 is at 1.774886 -2.657110 0.939910 ESP Fit Center 1349 is at 1.468184 -2.650596 0.539112 ESP Fit Center 1350 is at 1.874325 -2.763360 0.539112 ESP Fit Center 1351 is at 1.468184 -2.650596 0.129361 ESP Fit Center 1352 is at 1.874325 -2.763360 0.129361 ESP Fit Center 1353 is at 2.295211 -2.786180 0.129361 ESP Fit Center 1354 is at 1.380890 -2.519246 -0.271437 ESP Fit Center 1355 is at 1.774886 -2.657110 -0.271437 ESP Fit Center 1356 is at 2.189680 -2.703847 -0.271437 ESP Fit Center 1357 is at 1.466958 -2.375638 -0.645764 ESP Fit Center 1358 is at 1.871617 -2.507120 -0.645764 ESP Fit Center 1359 is at 2.296262 -2.533836 -0.645764 ESP Fit Center 1360 is at 1.235834 -1.940573 -0.977260 ESP Fit Center 1361 is at 1.584602 -2.164713 -0.977260 ESP Fit Center 1362 is at 1.982390 -2.281514 -0.977260 ESP Fit Center 1363 is at 1.057237 -1.051466 -1.251437 ESP Fit Center 1364 is at 1.210180 -1.446257 -1.251437 ESP Fit Center 1365 is at 1.495410 -1.759139 -1.251437 ESP Fit Center 1366 is at 1.874404 -1.947856 -1.251437 ESP Fit Center 1367 is at 1.392476 -0.839776 -1.456313 ESP Fit Center 1368 is at 1.499282 -1.238378 -1.456313 ESP Fit Center 1369 is at 1.791078 -1.530175 -1.456313 ESP Fit Center 1370 is at 2.189680 -1.636980 -1.456313 ESP Fit Center 1371 is at 2.393434 -0.486865 -1.582933 ESP Fit Center 1372 is at 1.782173 -0.839776 -1.582933 ESP Fit Center 1373 is at 1.985927 -1.192687 -1.582933 ESP Fit Center 1374 is at 2.393434 -1.192687 -1.582933 ESP Fit Center 1375 is at 2.189680 -0.839776 -1.625764 ESP Fit Center 1376 is at 3.982679 1.529740 1.820420 ESP Fit Center 1377 is at 3.765271 1.906302 1.820420 ESP Fit Center 1378 is at 4.387863 1.529740 1.652588 ESP Fit Center 1379 is at 4.275324 1.949740 1.652588 ESP Fit Center 1380 is at 3.967863 2.257202 1.652588 ESP Fit Center 1381 is at 4.655583 1.958874 1.385604 ESP Fit Center 1382 is at 4.425761 2.330050 1.385604 ESP Fit Center 1383 is at 4.077373 2.593140 1.385604 ESP Fit Center 1384 is at 4.749976 2.349327 1.037665 ESP Fit Center 1385 is at 4.454992 2.667245 1.037665 ESP Fit Center 1386 is at 4.079406 2.884090 1.037665 ESP Fit Center 1387 is at 4.695324 2.677202 0.632481 ESP Fit Center 1388 is at 4.359240 2.935088 0.632481 ESP Fit Center 1389 is at 3.967863 3.097202 0.632481 ESP Fit Center 1390 is at 4.772530 2.679779 0.197665 ESP Fit Center 1391 is at 4.448052 2.948211 0.197665 ESP Fit Center 1392 is at 4.067011 3.127515 0.197665 ESP Fit Center 1393 is at 4.695324 2.677202 -0.237151 ESP Fit Center 1394 is at 4.359240 2.935088 -0.237151 ESP Fit Center 1395 is at 4.749976 2.349327 -0.642335 ESP Fit Center 1396 is at 4.454992 2.667245 -0.642335 ESP Fit Center 1397 is at 4.079406 2.884090 -0.642335 ESP Fit Center 1398 is at 4.655583 1.958874 -0.990275 ESP Fit Center 1399 is at 4.425761 2.330050 -0.990275 ESP Fit Center 1400 is at 4.077373 2.593140 -0.990275 ESP Fit Center 1401 is at 4.387863 1.529740 -1.257258 ESP Fit Center 1402 is at 4.275324 1.949740 -1.257258 ESP Fit Center 1403 is at 3.967863 2.257202 -1.257258 ESP Fit Center 1404 is at 3.982679 1.529740 -1.425091 ESP Fit Center 1405 is at 3.151438 -1.078519 2.625347 ESP Fit Center 1406 is at 3.356283 -1.433321 2.625347 ESP Fit Center 1407 is at 3.765973 -1.433321 2.625347 ESP Fit Center 1408 is at 2.865159 -0.676702 2.505845 ESP Fit Center 1409 is at 2.757493 -1.078519 2.505845 ESP Fit Center 1410 is at 2.865159 -1.480337 2.505845 ESP Fit Center 1411 is at 2.569182 -0.464332 2.311784 ESP Fit Center 1412 is at 2.414295 -0.864139 2.311784 ESP Fit Center 1413 is at 2.414295 -1.292899 2.311784 ESP Fit Center 1414 is at 4.649041 -1.499979 2.311784 ESP Fit Center 1415 is at 4.985902 -1.496871 2.050622 ESP Fit Center 1416 is at 5.256476 -1.496385 1.732395 ESP Fit Center 1417 is at 2.843005 -2.880871 -0.237938 ESP Fit Center 1418 is at 2.637511 -0.723725 -1.916834 ESP Fit Center 1419 is at 2.908085 -0.723239 -2.235061 ESP Fit Center 1420 is at 3.186027 -0.927211 -2.496223 ESP Fit Center 1421 is at 5.136494 -1.141591 -2.690283 ESP Fit Center 1422 is at 5.028828 -0.739773 -2.690283 ESP Fit Center 1423 is at 5.028828 -1.543409 -2.690283 ESP Fit Center 1424 is at 4.742549 -1.141591 -2.809785 ESP Fit Center 1425 is at 4.332859 -1.141591 -2.850136 ESP Fit Center 1426 is at 3.602397 -2.038022 2.745549 ESP Fit Center 1427 is at 4.037213 -2.038022 2.688304 ESP Fit Center 1428 is at 3.819805 -1.661461 2.688304 ESP Fit Center 1429 is at 3.384989 -1.661461 2.688304 ESP Fit Center 1430 is at 3.167581 -2.038022 2.688304 ESP Fit Center 1431 is at 3.384989 -2.414584 2.688304 ESP Fit Center 1432 is at 3.819805 -2.414584 2.688304 ESP Fit Center 1433 is at 4.442397 -2.038022 2.520472 ESP Fit Center 1434 is at 4.329858 -1.618022 2.520472 ESP Fit Center 1435 is at 2.874935 -1.618022 2.520472 ESP Fit Center 1436 is at 2.762397 -2.038022 2.520472 ESP Fit Center 1437 is at 2.874935 -2.458022 2.520472 ESP Fit Center 1438 is at 3.182397 -2.765484 2.520472 ESP Fit Center 1439 is at 3.602397 -2.878022 2.520472 ESP Fit Center 1440 is at 4.022397 -2.765484 2.520472 ESP Fit Center 1441 is at 4.329858 -2.458022 2.520472 ESP Fit Center 1442 is at 4.790336 -2.038022 2.253488 ESP Fit Center 1443 is at 4.710117 -1.608889 2.253488 ESP Fit Center 1444 is at 2.434684 -1.819739 2.253488 ESP Fit Center 1445 is at 2.434684 -2.256306 2.253488 ESP Fit Center 1446 is at 2.592390 -2.663392 2.253488 ESP Fit Center 1447 is at 2.886503 -2.986018 2.253488 ESP Fit Center 1448 is at 3.277302 -3.180613 2.253488 ESP Fit Center 1449 is at 3.712006 -3.220894 2.253488 ESP Fit Center 1450 is at 4.131907 -3.101422 2.253488 ESP Fit Center 1451 is at 4.480294 -2.838332 2.253488 ESP Fit Center 1452 is at 4.710117 -2.467155 2.253488 ESP Fit Center 1453 is at 5.057319 -2.038022 1.905549 ESP Fit Center 1454 is at 2.163724 -2.254867 1.905549 ESP Fit Center 1455 is at 2.291557 -2.669290 1.905549 ESP Fit Center 1456 is at 2.535863 -3.027621 1.905549 ESP Fit Center 1457 is at 2.874935 -3.298022 1.905549 ESP Fit Center 1458 is at 3.278646 -3.456467 1.905549 ESP Fit Center 1459 is at 3.711123 -3.488877 1.905549 ESP Fit Center 1460 is at 4.133940 -3.392372 1.905549 ESP Fit Center 1461 is at 4.509526 -3.175527 1.905549 ESP Fit Center 1462 is at 4.804510 -2.857609 1.905549 ESP Fit Center 1463 is at 4.992681 -2.466868 1.905549 ESP Fit Center 1464 is at 5.225152 -2.038022 1.500365 ESP Fit Center 1465 is at 2.034935 -2.458022 1.500365 ESP Fit Center 1466 is at 2.197049 -2.849400 1.500365 ESP Fit Center 1467 is at 2.454935 -3.185484 1.500365 ESP Fit Center 1468 is at 2.791019 -3.443370 1.500365 ESP Fit Center 1469 is at 3.182397 -3.605484 1.500365 ESP Fit Center 1470 is at 3.602397 -3.660778 1.500365 ESP Fit Center 1471 is at 4.022397 -3.605484 1.500365 ESP Fit Center 1472 is at 4.413774 -3.443370 1.500365 ESP Fit Center 1473 is at 4.749858 -3.185484 1.500365 ESP Fit Center 1474 is at 5.007744 -2.849400 1.500365 ESP Fit Center 1475 is at 5.169858 -2.458022 1.500365 ESP Fit Center 1476 is at 2.040372 -2.656471 1.065549 ESP Fit Center 1477 is at 2.243248 -3.025501 1.065549 ESP Fit Center 1478 is at 2.531524 -3.332484 1.065549 ESP Fit Center 1479 is at 2.887087 -3.558132 1.065549 ESP Fit Center 1480 is at 3.287596 -3.688265 1.065549 ESP Fit Center 1481 is at 3.707885 -3.714707 1.065549 ESP Fit Center 1482 is at 4.121545 -3.635797 1.065549 ESP Fit Center 1483 is at 4.502586 -3.456493 1.065549 ESP Fit Center 1484 is at 4.827064 -3.188061 1.065549 ESP Fit Center 1485 is at 5.074592 -2.847368 1.065549 ESP Fit Center 1486 is at 2.197049 -2.849400 0.630733 ESP Fit Center 1487 is at 2.454935 -3.185484 0.630733 ESP Fit Center 1488 is at 2.791019 -3.443370 0.630733 ESP Fit Center 1489 is at 3.182397 -3.605484 0.630733 ESP Fit Center 1490 is at 3.602397 -3.660778 0.630733 ESP Fit Center 1491 is at 4.022397 -3.605484 0.630733 ESP Fit Center 1492 is at 4.413774 -3.443370 0.630733 ESP Fit Center 1493 is at 4.749858 -3.185484 0.630733 ESP Fit Center 1494 is at 2.535863 -3.027621 0.225549 ESP Fit Center 1495 is at 2.874935 -3.298022 0.225549 ESP Fit Center 1496 is at 3.278646 -3.456467 0.225549 ESP Fit Center 1497 is at 3.711123 -3.488877 0.225549 ESP Fit Center 1498 is at 4.133940 -3.392372 0.225549 ESP Fit Center 1499 is at 4.509526 -3.175527 0.225549 ESP Fit Center 1500 is at 2.886503 -2.986018 -0.122390 ESP Fit Center 1501 is at 3.277302 -3.180613 -0.122390 ESP Fit Center 1502 is at 3.712006 -3.220894 -0.122390 ESP Fit Center 1503 is at 3.976192 -0.332219 2.905981 ESP Fit Center 1504 is at 4.411008 -0.332219 2.848737 ESP Fit Center 1505 is at 4.193600 0.044343 2.848737 ESP Fit Center 1506 is at 3.758784 0.044343 2.848737 ESP Fit Center 1507 is at 3.541376 -0.332219 2.848737 ESP Fit Center 1508 is at 3.758784 -0.708781 2.848737 ESP Fit Center 1509 is at 4.193600 -0.708781 2.848737 ESP Fit Center 1510 is at 4.816192 -0.332219 2.680904 ESP Fit Center 1511 is at 4.703653 0.087781 2.680904 ESP Fit Center 1512 is at 4.396192 0.395242 2.680904 ESP Fit Center 1513 is at 3.976192 0.507781 2.680904 ESP Fit Center 1514 is at 3.556192 0.395242 2.680904 ESP Fit Center 1515 is at 3.248731 0.087781 2.680904 ESP Fit Center 1516 is at 3.136192 -0.332219 2.680904 ESP Fit Center 1517 is at 3.248731 -0.752219 2.680904 ESP Fit Center 1518 is at 3.556192 -1.059680 2.680904 ESP Fit Center 1519 is at 3.976192 -1.172219 2.680904 ESP Fit Center 1520 is at 4.396192 -1.059680 2.680904 ESP Fit Center 1521 is at 4.703653 -0.752219 2.680904 ESP Fit Center 1522 is at 5.164131 -0.332219 2.413921 ESP Fit Center 1523 is at 5.083913 0.096914 2.413921 ESP Fit Center 1524 is at 4.854090 0.468091 2.413921 ESP Fit Center 1525 is at 4.505702 0.731181 2.413921 ESP Fit Center 1526 is at 4.085801 0.850653 2.413921 ESP Fit Center 1527 is at 3.651097 0.810372 2.413921 ESP Fit Center 1528 is at 3.260299 0.615777 2.413921 ESP Fit Center 1529 is at 2.966186 0.293151 2.413921 ESP Fit Center 1530 is at 2.808480 -0.113936 2.413921 ESP Fit Center 1531 is at 4.854090 -1.132529 2.413921 ESP Fit Center 1532 is at 5.083913 -0.761352 2.413921 ESP Fit Center 1533 is at 5.431115 -0.332219 2.065981 ESP Fit Center 1534 is at 5.366477 0.096627 2.065981 ESP Fit Center 1535 is at 5.178306 0.487368 2.065981 ESP Fit Center 1536 is at 4.883322 0.805285 2.065981 ESP Fit Center 1537 is at 4.507735 1.022130 2.065981 ESP Fit Center 1538 is at 4.084919 1.118636 2.065981 ESP Fit Center 1539 is at 3.652441 1.086226 2.065981 ESP Fit Center 1540 is at 3.248731 0.927781 2.065981 ESP Fit Center 1541 is at 2.909658 0.657380 2.065981 ESP Fit Center 1542 is at 5.178306 -1.151806 2.065981 ESP Fit Center 1543 is at 5.366477 -0.761065 2.065981 ESP Fit Center 1544 is at 4.787570 1.073128 1.660797 ESP Fit Center 1545 is at 4.396192 1.235242 1.660797 ESP Fit Center 1546 is at 5.381539 -1.143597 1.660797 ESP Fit Center 1547 is at 5.540294 -1.755139 1.491602 ESP Fit Center 1548 is at 5.949984 -1.755139 1.491602 ESP Fit Center 1549 is at 5.343321 -2.096305 1.372100 ESP Fit Center 1550 is at 5.745139 -2.203972 1.372100 ESP Fit Center 1551 is at 6.146956 -2.096305 1.372100 ESP Fit Center 1552 is at 5.027016 -3.202688 -1.371682 ESP Fit Center 1553 is at 5.534671 -3.133692 -1.734744 ESP Fit Center 1554 is at 6.737029 -2.837338 -1.734744 ESP Fit Center 1555 is at 7.052103 -2.558206 -1.734744 ESP Fit Center 1556 is at 7.230063 -1.400337 -2.052971 ESP Fit Center 1557 is at 5.533812 -2.870147 -2.052971 ESP Fit Center 1558 is at 5.956466 -2.870147 -2.052971 ESP Fit Center 1559 is at 6.361999 -2.751071 -2.052971 ESP Fit Center 1560 is at 6.717557 -2.522568 -2.052971 ESP Fit Center 1561 is at 6.994337 -2.203148 -2.052971 ESP Fit Center 1562 is at 7.169913 -1.818688 -2.052971 ESP Fit Center 1563 is at 6.911836 -1.400337 -2.314133 ESP Fit Center 1564 is at 6.833052 -0.978877 -2.314133 ESP Fit Center 1565 is at 6.607339 -0.614338 -2.314133 ESP Fit Center 1566 is at 6.265181 -0.355952 -2.314133 ESP Fit Center 1567 is at 5.852788 -0.238616 -2.314133 ESP Fit Center 1568 is at 5.425857 -2.522496 -2.314133 ESP Fit Center 1569 is at 5.852788 -2.562057 -2.314133 ESP Fit Center 1570 is at 6.265181 -2.444722 -2.314133 ESP Fit Center 1571 is at 6.607339 -2.186336 -2.314133 ESP Fit Center 1572 is at 6.833052 -1.821797 -2.314133 ESP Fit Center 1573 is at 6.548774 -1.400337 -2.508194 ESP Fit Center 1574 is at 6.441107 -0.998519 -2.508194 ESP Fit Center 1575 is at 6.146956 -0.704368 -2.508194 ESP Fit Center 1576 is at 5.745139 -0.596702 -2.508194 ESP Fit Center 1577 is at 5.343321 -2.096305 -2.508194 ESP Fit Center 1578 is at 5.745139 -2.203972 -2.508194 ESP Fit Center 1579 is at 6.146956 -2.096305 -2.508194 ESP Fit Center 1580 is at 6.441107 -1.802154 -2.508194 ESP Fit Center 1581 is at 6.154829 -1.400337 -2.627696 ESP Fit Center 1582 is at 5.949984 -1.045535 -2.627696 ESP Fit Center 1583 is at 5.540294 -1.045535 -2.627696 ESP Fit Center 1584 is at 5.335449 -1.400337 -2.627696 ESP Fit Center 1585 is at 5.540294 -1.755139 -2.627696 ESP Fit Center 1586 is at 5.949984 -1.755139 -2.627696 ESP Fit Center 1587 is at 5.745139 -1.400337 -2.668047 ESP Fit Center 1588 is at 4.332013 1.460620 -1.294151 ESP Fit Center 1589 is at 5.037903 1.189283 -1.728967 ESP Fit Center 1590 is at 4.646525 1.351397 -1.728967 ESP Fit Center 1591 is at 4.226525 1.406691 -1.728967 ESP Fit Center 1592 is at 3.806525 1.351397 -1.728967 ESP Fit Center 1593 is at 3.415147 1.189283 -1.728967 ESP Fit Center 1594 is at 2.821178 0.595313 -1.728967 ESP Fit Center 1595 is at 2.659064 0.203935 -1.728967 ESP Fit Center 1596 is at 2.603770 -0.216065 -1.728967 ESP Fit Center 1597 is at 5.616810 0.212781 -2.134151 ESP Fit Center 1598 is at 5.428639 0.603522 -2.134151 ESP Fit Center 1599 is at 5.133655 0.921440 -2.134151 ESP Fit Center 1600 is at 4.758068 1.138285 -2.134151 ESP Fit Center 1601 is at 4.335252 1.234790 -2.134151 ESP Fit Center 1602 is at 3.902774 1.202380 -2.134151 ESP Fit Center 1603 is at 3.499064 1.043935 -2.134151 ESP Fit Center 1604 is at 3.159991 0.773534 -2.134151 ESP Fit Center 1605 is at 2.915685 0.415203 -2.134151 ESP Fit Center 1606 is at 2.787853 0.000780 -2.134151 ESP Fit Center 1607 is at 2.787853 -0.432910 -2.134151 ESP Fit Center 1608 is at 5.414464 -0.216065 -2.482091 ESP Fit Center 1609 is at 5.334246 0.213069 -2.482091 ESP Fit Center 1610 is at 5.104423 0.584245 -2.482091 ESP Fit Center 1611 is at 4.756035 0.847335 -2.482091 ESP Fit Center 1612 is at 4.336134 0.966807 -2.482091 ESP Fit Center 1613 is at 3.901430 0.926526 -2.482091 ESP Fit Center 1614 is at 3.510632 0.731931 -2.482091 ESP Fit Center 1615 is at 3.216519 0.409305 -2.482091 ESP Fit Center 1616 is at 3.058813 0.002219 -2.482091 ESP Fit Center 1617 is at 3.058813 -0.434348 -2.482091 ESP Fit Center 1618 is at 5.066525 -0.216065 -2.749074 ESP Fit Center 1619 is at 4.953986 0.203935 -2.749074 ESP Fit Center 1620 is at 4.646525 0.511397 -2.749074 ESP Fit Center 1621 is at 4.226525 0.623935 -2.749074 ESP Fit Center 1622 is at 3.806525 0.511397 -2.749074 ESP Fit Center 1623 is at 3.499064 0.203935 -2.749074 ESP Fit Center 1624 is at 3.386525 -0.216065 -2.749074 ESP Fit Center 1625 is at 3.499064 -0.636065 -2.749074 ESP Fit Center 1626 is at 4.953986 -0.636065 -2.749074 ESP Fit Center 1627 is at 4.661341 -0.216065 -2.916907 ESP Fit Center 1628 is at 4.443933 0.160497 -2.916907 ESP Fit Center 1629 is at 4.009117 0.160497 -2.916907 ESP Fit Center 1630 is at 3.791709 -0.216065 -2.916907 ESP Fit Center 1631 is at 4.009117 -0.592626 -2.916907 ESP Fit Center 1632 is at 4.443933 -0.592626 -2.916907 ESP Fit Center 1633 is at 4.226525 -0.216065 -2.974151 ESP Fit Center 1634 is at 2.855915 -2.923818 -0.524466 ESP Fit Center 1635 is at 3.194988 -3.194220 -0.524466 ESP Fit Center 1636 is at 3.598698 -3.352664 -0.524466 ESP Fit Center 1637 is at 4.031175 -3.385074 -0.524466 ESP Fit Center 1638 is at 4.453992 -3.288569 -0.524466 ESP Fit Center 1639 is at 2.354988 -2.354220 -0.929650 ESP Fit Center 1640 is at 2.517102 -2.745597 -0.929650 ESP Fit Center 1641 is at 2.774988 -3.081681 -0.929650 ESP Fit Center 1642 is at 3.111071 -3.339567 -0.929650 ESP Fit Center 1643 is at 3.502449 -3.501681 -0.929650 ESP Fit Center 1644 is at 3.922449 -3.556975 -0.929650 ESP Fit Center 1645 is at 4.342449 -3.501681 -0.929650 ESP Fit Center 1646 is at 4.733827 -3.339567 -0.929650 ESP Fit Center 1647 is at 2.255696 -2.144780 -1.364466 ESP Fit Center 1648 is at 2.360424 -2.552669 -1.364466 ESP Fit Center 1649 is at 2.563300 -2.921699 -1.364466 ESP Fit Center 1650 is at 2.851577 -3.228682 -1.364466 ESP Fit Center 1651 is at 3.207140 -3.454329 -1.364466 ESP Fit Center 1652 is at 3.607648 -3.584462 -1.364466 ESP Fit Center 1653 is at 4.027937 -3.610905 -1.364466 ESP Fit Center 1654 is at 4.441597 -3.531995 -1.364466 ESP Fit Center 1655 is at 4.822638 -3.352691 -1.364466 ESP Fit Center 1656 is at 2.354988 -1.514220 -1.799282 ESP Fit Center 1657 is at 2.299694 -1.934220 -1.799282 ESP Fit Center 1658 is at 2.354988 -2.354220 -1.799282 ESP Fit Center 1659 is at 2.517102 -2.745597 -1.799282 ESP Fit Center 1660 is at 2.774988 -3.081681 -1.799282 ESP Fit Center 1661 is at 3.111071 -3.339567 -1.799282 ESP Fit Center 1662 is at 3.502449 -3.501681 -1.799282 ESP Fit Center 1663 is at 3.922449 -3.556975 -1.799282 ESP Fit Center 1664 is at 4.342449 -3.501681 -1.799282 ESP Fit Center 1665 is at 4.733827 -3.339567 -1.799282 ESP Fit Center 1666 is at 5.069910 -3.081681 -1.799282 ESP Fit Center 1667 is at 2.611609 -1.302952 -2.204466 ESP Fit Center 1668 is at 2.483777 -1.717375 -2.204466 ESP Fit Center 1669 is at 2.483777 -2.151065 -2.204466 ESP Fit Center 1670 is at 2.611609 -2.565487 -2.204466 ESP Fit Center 1671 is at 2.855915 -2.923818 -2.204466 ESP Fit Center 1672 is at 3.194988 -3.194220 -2.204466 ESP Fit Center 1673 is at 3.598698 -3.352664 -2.204466 ESP Fit Center 1674 is at 4.031175 -3.385074 -2.204466 ESP Fit Center 1675 is at 4.453992 -3.288569 -2.204466 ESP Fit Center 1676 is at 4.829578 -3.071724 -2.204466 ESP Fit Center 1677 is at 5.124562 -2.753807 -2.204466 ESP Fit Center 1678 is at 5.110388 -1.934220 -2.552406 ESP Fit Center 1679 is at 3.206556 -0.986224 -2.552406 ESP Fit Center 1680 is at 2.912443 -1.308850 -2.552406 ESP Fit Center 1681 is at 2.754736 -1.715936 -2.552406 ESP Fit Center 1682 is at 2.754736 -2.152503 -2.552406 ESP Fit Center 1683 is at 2.912443 -2.559589 -2.552406 ESP Fit Center 1684 is at 3.206556 -2.882216 -2.552406 ESP Fit Center 1685 is at 3.597354 -3.076810 -2.552406 ESP Fit Center 1686 is at 4.032058 -3.117092 -2.552406 ESP Fit Center 1687 is at 4.451959 -2.997619 -2.552406 ESP Fit Center 1688 is at 4.800347 -2.734529 -2.552406 ESP Fit Center 1689 is at 5.030169 -2.363353 -2.552406 ESP Fit Center 1690 is at 4.762449 -1.934220 -2.819389 ESP Fit Center 1691 is at 4.649910 -1.514220 -2.819389 ESP Fit Center 1692 is at 3.922449 -1.094220 -2.819389 ESP Fit Center 1693 is at 3.502449 -1.206758 -2.819389 ESP Fit Center 1694 is at 3.194988 -1.514220 -2.819389 ESP Fit Center 1695 is at 3.082449 -1.934220 -2.819389 ESP Fit Center 1696 is at 3.194988 -2.354220 -2.819389 ESP Fit Center 1697 is at 3.502449 -2.661681 -2.819389 ESP Fit Center 1698 is at 3.922449 -2.774220 -2.819389 ESP Fit Center 1699 is at 4.342449 -2.661681 -2.819389 ESP Fit Center 1700 is at 4.649910 -2.354220 -2.819389 ESP Fit Center 1701 is at 4.357265 -1.934220 -2.987222 ESP Fit Center 1702 is at 4.139857 -1.557658 -2.987222 ESP Fit Center 1703 is at 3.705041 -1.557658 -2.987222 ESP Fit Center 1704 is at 3.487633 -1.934220 -2.987222 ESP Fit Center 1705 is at 3.705041 -2.310781 -2.987222 ESP Fit Center 1706 is at 4.139857 -2.310781 -2.987222 ESP Fit Center 1707 is at 3.922449 -1.934220 -3.044466 ESP Fit Center 1708 is at 5.990036 -2.323942 1.394179 ESP Fit Center 1709 is at 6.424852 -2.323942 1.336934 ESP Fit Center 1710 is at 5.555220 -2.323942 1.336934 ESP Fit Center 1711 is at 5.772628 -2.700504 1.336934 ESP Fit Center 1712 is at 6.207444 -2.700504 1.336934 ESP Fit Center 1713 is at 5.262575 -2.743942 1.169102 ESP Fit Center 1714 is at 5.570036 -3.051404 1.169102 ESP Fit Center 1715 is at 5.990036 -3.163942 1.169102 ESP Fit Center 1716 is at 6.410036 -3.051404 1.169102 ESP Fit Center 1717 is at 6.717497 -2.743942 1.169102 ESP Fit Center 1718 is at 5.274143 -3.271938 0.902118 ESP Fit Center 1719 is at 5.664941 -3.466533 0.902118 ESP Fit Center 1720 is at 6.099645 -3.506814 0.902118 ESP Fit Center 1721 is at 6.519546 -3.387342 0.902118 ESP Fit Center 1722 is at 6.867934 -3.124252 0.902118 ESP Fit Center 1723 is at 7.097756 -2.753075 0.902118 ESP Fit Center 1724 is at 4.923502 -3.313541 0.554179 ESP Fit Center 1725 is at 5.262575 -3.583942 0.554179 ESP Fit Center 1726 is at 5.666285 -3.742387 0.554179 ESP Fit Center 1727 is at 6.098762 -3.774797 0.554179 ESP Fit Center 1728 is at 6.521579 -3.678292 0.554179 ESP Fit Center 1729 is at 6.897165 -3.461447 0.554179 ESP Fit Center 1730 is at 7.192149 -3.143529 0.554179 ESP Fit Center 1731 is at 4.584689 -3.135320 0.148995 ESP Fit Center 1732 is at 4.842575 -3.471404 0.148995 ESP Fit Center 1733 is at 5.178658 -3.729290 0.148995 ESP Fit Center 1734 is at 5.570036 -3.891404 0.148995 ESP Fit Center 1735 is at 5.990036 -3.946698 0.148995 ESP Fit Center 1736 is at 6.410036 -3.891404 0.148995 ESP Fit Center 1737 is at 6.801414 -3.729290 0.148995 ESP Fit Center 1738 is at 7.137497 -3.471404 0.148995 ESP Fit Center 1739 is at 7.395383 -3.135320 0.148995 ESP Fit Center 1740 is at 4.630887 -3.311421 -0.285821 ESP Fit Center 1741 is at 4.919164 -3.618404 -0.285821 ESP Fit Center 1742 is at 5.274727 -3.844052 -0.285821 ESP Fit Center 1743 is at 5.675235 -3.974185 -0.285821 ESP Fit Center 1744 is at 6.095524 -4.000627 -0.285821 ESP Fit Center 1745 is at 6.509185 -3.921717 -0.285821 ESP Fit Center 1746 is at 6.890225 -3.742413 -0.285821 ESP Fit Center 1747 is at 7.214703 -3.473981 -0.285821 ESP Fit Center 1748 is at 7.462231 -3.133288 -0.285821 ESP Fit Center 1749 is at 4.842575 -3.471404 -0.720637 ESP Fit Center 1750 is at 5.178658 -3.729290 -0.720637 ESP Fit Center 1751 is at 5.570036 -3.891404 -0.720637 ESP Fit Center 1752 is at 5.990036 -3.946698 -0.720637 ESP Fit Center 1753 is at 6.410036 -3.891404 -0.720637 ESP Fit Center 1754 is at 6.801414 -3.729290 -0.720637 ESP Fit Center 1755 is at 7.137497 -3.471404 -0.720637 ESP Fit Center 1756 is at 7.395383 -3.135320 -0.720637 ESP Fit Center 1757 is at 4.923502 -3.313541 -1.125821 ESP Fit Center 1758 is at 5.262575 -3.583942 -1.125821 ESP Fit Center 1759 is at 5.666285 -3.742387 -1.125821 ESP Fit Center 1760 is at 6.098762 -3.774797 -1.125821 ESP Fit Center 1761 is at 6.521579 -3.678292 -1.125821 ESP Fit Center 1762 is at 6.897165 -3.461447 -1.125821 ESP Fit Center 1763 is at 7.192149 -3.143529 -1.125821 ESP Fit Center 1764 is at 5.274143 -3.271938 -1.473761 ESP Fit Center 1765 is at 5.664941 -3.466533 -1.473761 ESP Fit Center 1766 is at 6.099645 -3.506814 -1.473761 ESP Fit Center 1767 is at 6.519546 -3.387342 -1.473761 ESP Fit Center 1768 is at 6.867934 -3.124252 -1.473761 ESP Fit Center 1769 is at 7.097756 -2.753075 -1.473761 ESP Fit Center 1770 is at 5.990036 -3.163942 -1.740744 ESP Fit Center 1771 is at 6.410036 -3.051404 -1.740744 ESP Fit Center 1772 is at -4.468046 2.032037 1.330663 ESP Fit Center 1773 is at -3.830638 2.382936 1.162830 ESP Fit Center 1774 is at -4.250638 2.495475 1.162830 ESP Fit Center 1775 is at -4.670638 2.382936 1.162830 ESP Fit Center 1776 is at -4.978099 2.075475 1.162830 ESP Fit Center 1777 is at -3.721128 2.718875 0.895847 ESP Fit Center 1778 is at -4.141029 2.838347 0.895847 ESP Fit Center 1779 is at -4.575733 2.798066 0.895847 ESP Fit Center 1780 is at -4.966531 2.603471 0.895847 ESP Fit Center 1781 is at -5.260644 2.280845 0.895847 ESP Fit Center 1782 is at -3.343508 2.792979 0.547907 ESP Fit Center 1783 is at -3.719095 3.009824 0.547907 ESP Fit Center 1784 is at -4.141911 3.106330 0.547907 ESP Fit Center 1785 is at -4.574389 3.073920 0.547907 ESP Fit Center 1786 is at -4.978099 2.915475 0.547907 ESP Fit Center 1787 is at -5.317172 2.645074 0.547907 ESP Fit Center 1788 is at -5.561478 2.286742 0.547907 ESP Fit Center 1789 is at -3.439260 3.060822 0.142723 ESP Fit Center 1790 is at -3.830638 3.222936 0.142723 ESP Fit Center 1791 is at -4.250638 3.278230 0.142723 ESP Fit Center 1792 is at -4.670638 3.222936 0.142723 ESP Fit Center 1793 is at -5.062015 3.060822 0.142723 ESP Fit Center 1794 is at -5.398099 2.802936 0.142723 ESP Fit Center 1795 is at -5.655985 2.466853 0.142723 ESP Fit Center 1796 is at -5.818099 2.075475 0.142723 ESP Fit Center 1797 is at -3.350449 3.073946 -0.292093 ESP Fit Center 1798 is at -3.731489 3.253250 -0.292093 ESP Fit Center 1799 is at -4.145150 3.332160 -0.292093 ESP Fit Center 1800 is at -4.565438 3.305718 -0.292093 ESP Fit Center 1801 is at -4.965947 3.175585 -0.292093 ESP Fit Center 1802 is at -5.321510 2.949937 -0.292093 ESP Fit Center 1803 is at -5.609786 2.642954 -0.292093 ESP Fit Center 1804 is at -3.439260 3.060822 -0.726909 ESP Fit Center 1805 is at -3.830638 3.222936 -0.726909 ESP Fit Center 1806 is at -4.250638 3.278230 -0.726909 ESP Fit Center 1807 is at -4.670638 3.222936 -0.726909 ESP Fit Center 1808 is at -5.062015 3.060822 -0.726909 ESP Fit Center 1809 is at -5.398099 2.802936 -0.726909 ESP Fit Center 1810 is at -5.655985 2.466853 -0.726909 ESP Fit Center 1811 is at -3.343508 2.792979 -1.132093 ESP Fit Center 1812 is at -3.719095 3.009824 -1.132093 ESP Fit Center 1813 is at -4.141911 3.106330 -1.132093 ESP Fit Center 1814 is at -4.574389 3.073920 -1.132093 ESP Fit Center 1815 is at -4.978099 2.915475 -1.132093 ESP Fit Center 1816 is at -5.317172 2.645074 -1.132093 ESP Fit Center 1817 is at -3.372740 2.455785 -1.480032 ESP Fit Center 1818 is at -3.721128 2.718875 -1.480032 ESP Fit Center 1819 is at -4.141029 2.838347 -1.480032 ESP Fit Center 1820 is at -4.575733 2.798066 -1.480032 ESP Fit Center 1821 is at -4.966531 2.603471 -1.480032 ESP Fit Center 1822 is at -3.830638 2.382936 -1.747015 ESP Fit Center 1823 is at -4.250638 2.495475 -1.747015 ESP Fit Center 1824 is at -4.670638 2.382936 -1.747015 ESP Fit Center 1825 is at -4.978099 2.075475 -1.747015 ESP Fit Center 1826 is at -4.033230 2.032037 -1.914848 ESP Fit Center 1827 is at -4.468046 2.032037 -1.914848 ESP Fit Center 1828 is at -4.685454 1.655475 -1.914848 ESP Fit Center 1829 is at -0.259328 4.216913 1.532385 ESP Fit Center 1830 is at 0.378080 4.567812 1.364553 ESP Fit Center 1831 is at -0.041920 4.680351 1.364553 ESP Fit Center 1832 is at -0.461920 4.567812 1.364553 ESP Fit Center 1833 is at -0.769381 4.260351 1.364553 ESP Fit Center 1834 is at -0.881920 3.840351 1.364553 ESP Fit Center 1835 is at 0.487590 4.903751 1.097569 ESP Fit Center 1836 is at 0.067689 5.023223 1.097569 ESP Fit Center 1837 is at -0.367015 4.982942 1.097569 ESP Fit Center 1838 is at -0.757813 4.788347 1.097569 ESP Fit Center 1839 is at -1.051926 4.465720 1.097569 ESP Fit Center 1840 is at -1.209632 4.058634 1.097569 ESP Fit Center 1841 is at -1.209632 3.622068 1.097569 ESP Fit Center 1842 is at 0.865210 4.977855 0.749630 ESP Fit Center 1843 is at 0.489623 5.194700 0.749630 ESP Fit Center 1844 is at 0.066807 5.291205 0.749630 ESP Fit Center 1845 is at -0.365671 5.258796 0.749630 ESP Fit Center 1846 is at -0.769381 5.100351 0.749630 ESP Fit Center 1847 is at -1.108454 4.829950 0.749630 ESP Fit Center 1848 is at -1.352760 4.471618 0.749630 ESP Fit Center 1849 is at -1.480592 4.057196 0.749630 ESP Fit Center 1850 is at 1.105541 4.987812 0.344446 ESP Fit Center 1851 is at 0.769458 5.245698 0.344446 ESP Fit Center 1852 is at 0.378080 5.407812 0.344446 ESP Fit Center 1853 is at -0.041920 5.463106 0.344446 ESP Fit Center 1854 is at -0.461920 5.407812 0.344446 ESP Fit Center 1855 is at -0.853298 5.245698 0.344446 ESP Fit Center 1856 is at -1.189381 4.987812 0.344446 ESP Fit Center 1857 is at -1.447267 4.651729 0.344446 ESP Fit Center 1858 is at -1.609381 4.260351 0.344446 ESP Fit Center 1859 is at -1.664675 3.840351 0.344446 ESP Fit Center 1860 is at 1.182747 4.990390 -0.090370 ESP Fit Center 1861 is at 0.858269 5.258822 -0.090370 ESP Fit Center 1862 is at 0.477229 5.438126 -0.090370 ESP Fit Center 1863 is at 0.063568 5.517036 -0.090370 ESP Fit Center 1864 is at -0.356720 5.490594 -0.090370 ESP Fit Center 1865 is at -0.757229 5.360460 -0.090370 ESP Fit Center 1866 is at -1.112792 5.134813 -0.090370 ESP Fit Center 1867 is at -1.401068 4.827830 -0.090370 ESP Fit Center 1868 is at -1.603944 4.458800 -0.090370 ESP Fit Center 1869 is at -1.708673 4.050911 -0.090370 ESP Fit Center 1870 is at 1.105541 4.987812 -0.525186 ESP Fit Center 1871 is at 0.769458 5.245698 -0.525186 ESP Fit Center 1872 is at 0.378080 5.407812 -0.525186 ESP Fit Center 1873 is at -0.041920 5.463106 -0.525186 ESP Fit Center 1874 is at -0.461920 5.407812 -0.525186 ESP Fit Center 1875 is at -0.853298 5.245698 -0.525186 ESP Fit Center 1876 is at -1.189381 4.987812 -0.525186 ESP Fit Center 1877 is at -1.447267 4.651729 -0.525186 ESP Fit Center 1878 is at -1.609381 4.260351 -0.525186 ESP Fit Center 1879 is at -1.664675 3.840351 -0.525186 ESP Fit Center 1880 is at 1.160194 4.659938 -0.930370 ESP Fit Center 1881 is at 0.865210 4.977855 -0.930370 ESP Fit Center 1882 is at 0.489623 5.194700 -0.930370 ESP Fit Center 1883 is at 0.066807 5.291205 -0.930370 ESP Fit Center 1884 is at -0.365671 5.258796 -0.930370 ESP Fit Center 1885 is at -0.769381 5.100351 -0.930370 ESP Fit Center 1886 is at -1.108454 4.829950 -0.930370 ESP Fit Center 1887 is at -1.352760 4.471618 -0.930370 ESP Fit Center 1888 is at -1.480592 4.057196 -0.930370 ESP Fit Center 1889 is at -1.480592 3.623506 -0.930370 ESP Fit Center 1890 is at 0.835978 4.640661 -1.278309 ESP Fit Center 1891 is at 0.487590 4.903751 -1.278309 ESP Fit Center 1892 is at 0.067689 5.023223 -1.278309 ESP Fit Center 1893 is at -0.367015 4.982942 -1.278309 ESP Fit Center 1894 is at -0.757813 4.788347 -1.278309 ESP Fit Center 1895 is at -1.051926 4.465720 -1.278309 ESP Fit Center 1896 is at -1.209632 4.058634 -1.278309 ESP Fit Center 1897 is at -1.209632 3.622068 -1.278309 ESP Fit Center 1898 is at 0.378080 4.567812 -1.545293 ESP Fit Center 1899 is at -0.041920 4.680351 -1.545293 ESP Fit Center 1900 is at -0.461920 4.567812 -1.545293 ESP Fit Center 1901 is at -0.769381 4.260351 -1.545293 ESP Fit Center 1902 is at -0.881920 3.840351 -1.545293 ESP Fit Center 1903 is at 0.175488 4.216913 -1.713125 ESP Fit Center 1904 is at -0.259328 4.216913 -1.713125 ESP Fit Center 1905 is at -0.476736 3.840351 -1.713125 ESP Fit Center 1906 is at 2.649778 4.074194 1.632169 ESP Fit Center 1907 is at 3.272370 3.697632 1.464337 ESP Fit Center 1908 is at 3.159831 4.117632 1.464337 ESP Fit Center 1909 is at 2.852370 4.425093 1.464337 ESP Fit Center 1910 is at 2.432370 4.537632 1.464337 ESP Fit Center 1911 is at 2.012370 4.425093 1.464337 ESP Fit Center 1912 is at 3.620309 3.697632 1.197353 ESP Fit Center 1913 is at 3.540090 4.126765 1.197353 ESP Fit Center 1914 is at 3.310267 4.497942 1.197353 ESP Fit Center 1915 is at 2.961880 4.761032 1.197353 ESP Fit Center 1916 is at 2.541979 4.880504 1.197353 ESP Fit Center 1917 is at 2.107274 4.840223 1.197353 ESP Fit Center 1918 is at 1.716476 4.645628 1.197353 ESP Fit Center 1919 is at 3.540090 3.268499 1.197353 ESP Fit Center 1920 is at 3.887292 3.697632 0.849414 ESP Fit Center 1921 is at 3.822654 4.126478 0.849414 ESP Fit Center 1922 is at 3.634483 4.517219 0.849414 ESP Fit Center 1923 is at 3.339499 4.835136 0.849414 ESP Fit Center 1924 is at 2.963912 5.051981 0.849414 ESP Fit Center 1925 is at 2.541096 5.148486 0.849414 ESP Fit Center 1926 is at 2.108619 5.116077 0.849414 ESP Fit Center 1927 is at 1.704908 4.957632 0.849414 ESP Fit Center 1928 is at 3.822654 3.268786 0.849414 ESP Fit Center 1929 is at 4.055125 3.697632 0.444230 ESP Fit Center 1930 is at 3.999831 4.117632 0.444230 ESP Fit Center 1931 is at 3.837717 4.509010 0.444230 ESP Fit Center 1932 is at 3.579831 4.845093 0.444230 ESP Fit Center 1933 is at 3.243747 5.102979 0.444230 ESP Fit Center 1934 is at 2.852370 5.265093 0.444230 ESP Fit Center 1935 is at 2.432370 5.320387 0.444230 ESP Fit Center 1936 is at 2.012370 5.265093 0.444230 ESP Fit Center 1937 is at 1.620992 5.102979 0.444230 ESP Fit Center 1938 is at 1.284908 4.845093 0.444230 ESP Fit Center 1939 is at 3.999831 3.277632 0.444230 ESP Fit Center 1940 is at 4.112370 3.697632 0.009414 ESP Fit Center 1941 is at 4.059589 4.115431 0.009414 ESP Fit Center 1942 is at 3.904565 4.506978 0.009414 ESP Fit Center 1943 is at 3.657037 4.847671 0.009414 ESP Fit Center 1944 is at 3.332559 5.116103 0.009414 ESP Fit Center 1945 is at 2.951518 5.295407 0.009414 ESP Fit Center 1946 is at 2.537858 5.374317 0.009414 ESP Fit Center 1947 is at 2.117569 5.347875 0.009414 ESP Fit Center 1948 is at 1.717060 5.217741 0.009414 ESP Fit Center 1949 is at 1.361497 4.992094 0.009414 ESP Fit Center 1950 is at 4.059589 3.279833 0.009414 ESP Fit Center 1951 is at 4.055125 3.697632 -0.425402 ESP Fit Center 1952 is at 3.999831 4.117632 -0.425402 ESP Fit Center 1953 is at 3.837717 4.509010 -0.425402 ESP Fit Center 1954 is at 3.579831 4.845093 -0.425402 ESP Fit Center 1955 is at 3.243747 5.102979 -0.425402 ESP Fit Center 1956 is at 2.852370 5.265093 -0.425402 ESP Fit Center 1957 is at 2.432370 5.320387 -0.425402 ESP Fit Center 1958 is at 2.012370 5.265093 -0.425402 ESP Fit Center 1959 is at 1.620992 5.102979 -0.425402 ESP Fit Center 1960 is at 1.284908 4.845093 -0.425402 ESP Fit Center 1961 is at 3.999831 3.277632 -0.425402 ESP Fit Center 1962 is at 3.887292 3.697632 -0.830586 ESP Fit Center 1963 is at 3.822654 4.126478 -0.830586 ESP Fit Center 1964 is at 3.634483 4.517219 -0.830586 ESP Fit Center 1965 is at 3.339499 4.835136 -0.830586 ESP Fit Center 1966 is at 2.963912 5.051981 -0.830586 ESP Fit Center 1967 is at 2.541096 5.148486 -0.830586 ESP Fit Center 1968 is at 2.108619 5.116077 -0.830586 ESP Fit Center 1969 is at 1.704908 4.957632 -0.830586 ESP Fit Center 1970 is at 1.365836 4.687231 -0.830586 ESP Fit Center 1971 is at 3.822654 3.268786 -0.830586 ESP Fit Center 1972 is at 3.620309 3.697632 -1.178525 ESP Fit Center 1973 is at 3.540090 4.126765 -1.178525 ESP Fit Center 1974 is at 3.310267 4.497942 -1.178525 ESP Fit Center 1975 is at 2.961880 4.761032 -1.178525 ESP Fit Center 1976 is at 2.541979 4.880504 -1.178525 ESP Fit Center 1977 is at 2.107274 4.840223 -1.178525 ESP Fit Center 1978 is at 1.716476 4.645628 -1.178525 ESP Fit Center 1979 is at 3.540090 3.268499 -1.178525 ESP Fit Center 1980 is at 3.272370 3.697632 -1.445509 ESP Fit Center 1981 is at 3.159831 4.117632 -1.445509 ESP Fit Center 1982 is at 2.852370 4.425093 -1.445509 ESP Fit Center 1983 is at 2.432370 4.537632 -1.445509 ESP Fit Center 1984 is at 2.012370 4.425093 -1.445509 ESP Fit Center 1985 is at 2.867186 3.697632 -1.613341 ESP Fit Center 1986 is at 2.649778 4.074194 -1.613341 ESP Fit Center 1987 is at 2.214962 4.074194 -1.613341 ESP Fit Center 1988 is at 6.588270 -0.413837 1.981874 ESP Fit Center 1989 is at 6.997959 -0.413837 1.941524 ESP Fit Center 1990 is at 6.793115 -0.059035 1.941524 ESP Fit Center 1991 is at 6.178580 -0.413837 1.941524 ESP Fit Center 1992 is at 6.383425 -0.768638 1.941524 ESP Fit Center 1993 is at 6.793115 -0.768638 1.941524 ESP Fit Center 1994 is at 5.784634 -0.413837 1.822021 ESP Fit Center 1995 is at 5.892301 -0.815654 1.822021 ESP Fit Center 1996 is at 6.186452 -1.109805 1.822021 ESP Fit Center 1997 is at 6.588270 -1.217472 1.822021 ESP Fit Center 1998 is at 5.596324 -1.028024 1.627961 ESP Fit Center 1999 is at 5.885177 -1.344881 1.627961 ESP Fit Center 2000 is at 6.268988 -1.535996 1.627961 ESP Fit Center 2001 is at 7.895234 0.744033 -1.284823 ESP Fit Center 2002 is at 7.837467 0.388974 -1.603050 ESP Fit Center 2003 is at 7.560688 0.708394 -1.603050 ESP Fit Center 2004 is at 7.676183 0.007623 -1.864212 ESP Fit Center 2005 is at 7.450470 0.372162 -1.864212 ESP Fit Center 2006 is at 7.108312 0.630548 -1.864212 ESP Fit Center 2007 is at 7.391905 -0.413837 -2.058273 ESP Fit Center 2008 is at 7.284238 -0.012019 -2.058273 ESP Fit Center 2009 is at 6.990087 0.282132 -2.058273 ESP Fit Center 2010 is at 6.588270 0.389799 -2.058273 ESP Fit Center 2011 is at 6.186452 0.282132 -2.058273 ESP Fit Center 2012 is at 7.284238 -0.815654 -2.058273 ESP Fit Center 2013 is at 6.997959 -0.413837 -2.177775 ESP Fit Center 2014 is at 6.793115 -0.059035 -2.177775 ESP Fit Center 2015 is at 6.383425 -0.059035 -2.177775 ESP Fit Center 2016 is at 6.170555 0.760588 2.193206 ESP Fit Center 2017 is at 6.580245 0.760588 2.152855 ESP Fit Center 2018 is at 6.375400 1.115390 2.152855 ESP Fit Center 2019 is at 5.965710 1.115390 2.152855 ESP Fit Center 2020 is at 5.760866 0.760588 2.152855 ESP Fit Center 2021 is at 5.965710 0.405787 2.152855 ESP Fit Center 2022 is at 6.375400 0.405787 2.152855 ESP Fit Center 2023 is at 6.974190 0.760588 2.033353 ESP Fit Center 2024 is at 6.866524 1.162406 2.033353 ESP Fit Center 2025 is at 6.572373 1.456557 2.033353 ESP Fit Center 2026 is at 6.170555 1.564224 2.033353 ESP Fit Center 2027 is at 5.768738 1.456557 2.033353 ESP Fit Center 2028 is at 5.474587 1.162406 2.033353 ESP Fit Center 2029 is at 5.366920 0.760588 2.033353 ESP Fit Center 2030 is at 5.474587 0.358771 2.033353 ESP Fit Center 2031 is at 5.768738 0.064620 2.033353 ESP Fit Center 2032 is at 6.170555 -0.043047 2.033353 ESP Fit Center 2033 is at 6.572373 0.064620 2.033353 ESP Fit Center 2034 is at 6.866524 0.358771 2.033353 ESP Fit Center 2035 is at 7.337253 0.760588 1.839293 ESP Fit Center 2036 is at 6.278204 1.922309 1.839293 ESP Fit Center 2037 is at 5.851273 1.882748 1.839293 ESP Fit Center 2038 is at 5.467463 1.691633 1.839293 ESP Fit Center 2039 is at 5.178609 1.374775 1.839293 ESP Fit Center 2040 is at 5.023723 0.974968 1.839293 ESP Fit Center 2041 is at 7.258468 0.339129 1.839293 ESP Fit Center 2042 is at 5.959228 2.230398 1.578131 ESP Fit Center 2043 is at 5.553695 2.111323 1.578131 ESP Fit Center 2044 is at 5.198137 1.882819 1.578131 ESP Fit Center 2045 is at 4.921357 1.563399 1.578131 ESP Fit Center 2046 is at 4.745781 1.178940 1.578131 ESP Fit Center 2047 is at 5.960088 2.493944 1.259904 ESP Fit Center 2048 is at 5.551385 2.393207 1.259904 ESP Fit Center 2049 is at 5.178665 2.197589 1.259904 ESP Fit Center 2050 is at 4.863591 1.918458 1.259904 ESP Fit Center 2051 is at 5.856674 2.675177 0.896842 ESP Fit Center 2052 is at 5.452433 2.562940 0.896842 ESP Fit Center 2053 is at 5.081770 2.366427 0.896842 ESP Fit Center 2054 is at 5.654299 2.754488 0.502896 ESP Fit Center 2055 is at 5.263498 2.609751 0.502896 ESP Fit Center 2056 is at 5.760866 2.820237 0.093206 ESP Fit Center 2057 is at 5.366920 2.700735 0.093206 ESP Fit Center 2058 is at 5.003858 2.506675 0.093206 ESP Fit Center 2059 is at 6.066236 2.817594 -0.316483 ESP Fit Center 2060 is at 5.654299 2.754488 -0.316483 ESP Fit Center 2061 is at 5.263498 2.609751 -0.316483 ESP Fit Center 2062 is at 4.909832 2.389309 -0.316483 ESP Fit Center 2063 is at 6.275593 2.697890 -0.710429 ESP Fit Center 2064 is at 5.856674 2.675177 -0.710429 ESP Fit Center 2065 is at 5.452433 2.562940 -0.710429 ESP Fit Center 2066 is at 5.081770 2.366427 -0.710429 ESP Fit Center 2067 is at 7.865903 1.178454 -1.073491 ESP Fit Center 2068 is at 6.789726 2.393207 -1.073491 ESP Fit Center 2069 is at 6.381023 2.493944 -1.073491 ESP Fit Center 2070 is at 5.960088 2.493944 -1.073491 ESP Fit Center 2071 is at 5.551385 2.393207 -1.073491 ESP Fit Center 2072 is at 5.178665 2.197589 -1.073491 ESP Fit Center 2073 is at 4.863591 1.918458 -1.073491 ESP Fit Center 2074 is at 7.595330 1.178940 -1.391718 ESP Fit Center 2075 is at 7.419753 1.563399 -1.391718 ESP Fit Center 2076 is at 7.142974 1.882819 -1.391718 ESP Fit Center 2077 is at 6.787415 2.111323 -1.391718 ESP Fit Center 2078 is at 6.381882 2.230398 -1.391718 ESP Fit Center 2079 is at 5.959228 2.230398 -1.391718 ESP Fit Center 2080 is at 5.553695 2.111323 -1.391718 ESP Fit Center 2081 is at 5.198137 1.882819 -1.391718 ESP Fit Center 2082 is at 4.921357 1.563399 -1.391718 ESP Fit Center 2083 is at 7.258468 1.182048 -1.652880 ESP Fit Center 2084 is at 7.032755 1.546587 -1.652880 ESP Fit Center 2085 is at 6.690597 1.804973 -1.652880 ESP Fit Center 2086 is at 6.278204 1.922309 -1.652880 ESP Fit Center 2087 is at 5.851273 1.882748 -1.652880 ESP Fit Center 2088 is at 5.467463 1.691633 -1.652880 ESP Fit Center 2089 is at 5.178609 1.374775 -1.652880 ESP Fit Center 2090 is at 6.974190 0.760588 -1.846941 ESP Fit Center 2091 is at 6.866524 1.162406 -1.846941 ESP Fit Center 2092 is at 6.572373 1.456557 -1.846941 ESP Fit Center 2093 is at 6.170555 1.564224 -1.846941 ESP Fit Center 2094 is at 5.768738 1.456557 -1.846941 ESP Fit Center 2095 is at 5.474587 1.162406 -1.846941 ESP Fit Center 2096 is at 6.580245 0.760588 -1.966443 ESP Fit Center 2097 is at 6.375400 1.115390 -1.966443 ESP Fit Center 2098 is at 5.965710 1.115390 -1.966443 ESP Fit Center 2099 is at 5.760866 0.760588 -1.966443 ESP Fit Center 2100 is at 5.965710 0.405787 -1.966443 ESP Fit Center 2101 is at 6.170555 0.760588 -2.006794 ESP Fit Center 2102 is at 7.880206 -0.879850 2.175581 ESP Fit Center 2103 is at 8.289895 -0.879850 2.135230 ESP Fit Center 2104 is at 8.085051 -0.525049 2.135230 ESP Fit Center 2105 is at 7.675361 -0.525049 2.135230 ESP Fit Center 2106 is at 7.470516 -0.879850 2.135230 ESP Fit Center 2107 is at 7.675361 -1.234652 2.135230 ESP Fit Center 2108 is at 8.085051 -1.234652 2.135230 ESP Fit Center 2109 is at 8.683841 -0.879850 2.015728 ESP Fit Center 2110 is at 8.576174 -0.478033 2.015728 ESP Fit Center 2111 is at 8.282023 -0.183882 2.015728 ESP Fit Center 2112 is at 7.880206 -0.076215 2.015728 ESP Fit Center 2113 is at 7.478388 -0.183882 2.015728 ESP Fit Center 2114 is at 7.184237 -0.478033 2.015728 ESP Fit Center 2115 is at 7.076571 -0.879850 2.015728 ESP Fit Center 2116 is at 7.184237 -1.281668 2.015728 ESP Fit Center 2117 is at 7.478388 -1.575819 2.015728 ESP Fit Center 2118 is at 7.880206 -1.683485 2.015728 ESP Fit Center 2119 is at 8.282023 -1.575819 2.015728 ESP Fit Center 2120 is at 8.576174 -1.281668 2.015728 ESP Fit Center 2121 is at 9.046903 -0.879850 1.821667 ESP Fit Center 2122 is at 7.987855 0.281870 1.821667 ESP Fit Center 2123 is at 7.560924 0.242309 1.821667 ESP Fit Center 2124 is at 6.888260 -1.494037 1.821667 ESP Fit Center 2125 is at 7.177113 -1.810895 1.821667 ESP Fit Center 2126 is at 7.560924 -2.002010 1.821667 ESP Fit Center 2127 is at 7.987855 -2.041571 1.821667 ESP Fit Center 2128 is at 8.400248 -1.924235 1.821667 ESP Fit Center 2129 is at 8.742406 -1.665849 1.821667 ESP Fit Center 2130 is at 8.968119 -1.301310 1.821667 ESP Fit Center 2131 is at 9.365130 -0.879850 1.560505 ESP Fit Center 2132 is at 6.631008 -1.682661 1.560505 ESP Fit Center 2133 is at 6.907787 -2.002081 1.560505 ESP Fit Center 2134 is at 7.263346 -2.230585 1.560505 ESP Fit Center 2135 is at 7.668879 -2.349660 1.560505 ESP Fit Center 2136 is at 8.091533 -2.349660 1.560505 ESP Fit Center 2137 is at 8.497066 -2.230585 1.560505 ESP Fit Center 2138 is at 8.852624 -2.002081 1.560505 ESP Fit Center 2139 is at 9.129404 -1.682661 1.560505 ESP Fit Center 2140 is at 9.304980 -1.298202 1.560505 ESP Fit Center 2141 is at 6.888316 -2.316851 1.242278 ESP Fit Center 2142 is at 7.261035 -2.512469 1.242278 ESP Fit Center 2143 is at 7.669738 -2.613206 1.242278 ESP Fit Center 2144 is at 8.090673 -2.613206 1.242278 ESP Fit Center 2145 is at 8.499377 -2.512469 1.242278 ESP Fit Center 2146 is at 8.872096 -2.316851 1.242278 ESP Fit Center 2147 is at 9.187170 -2.037720 1.242278 ESP Fit Center 2148 is at 9.426288 -1.691297 1.242278 ESP Fit Center 2149 is at 9.575554 -1.297716 1.242278 ESP Fit Center 2150 is at 7.162083 -2.682202 0.879216 ESP Fit Center 2151 is at 7.566325 -2.794439 0.879216 ESP Fit Center 2152 is at 7.985243 -2.817152 0.879216 ESP Fit Center 2153 is at 8.399250 -2.749279 0.879216 ESP Fit Center 2154 is at 8.788987 -2.593994 0.879216 ESP Fit Center 2155 is at 9.136230 -2.358557 0.879216 ESP Fit Center 2156 is at 9.424743 -2.053977 0.879216 ESP Fit Center 2157 is at 9.641036 -1.694497 0.879216 ESP Fit Center 2158 is at 9.774993 -1.296925 0.879216 ESP Fit Center 2159 is at 7.775886 -2.936856 0.485270 ESP Fit Center 2160 is at 8.192094 -2.915748 0.485270 ESP Fit Center 2161 is at 8.595533 -2.811291 0.485270 ESP Fit Center 2162 is at 8.969686 -2.627760 0.485270 ESP Fit Center 2163 is at 9.299236 -2.372669 0.485270 ESP Fit Center 2164 is at 9.570690 -2.056462 0.485270 ESP Fit Center 2165 is at 9.772936 -1.692085 0.485270 ESP Fit Center 2166 is at 9.897694 -1.294455 0.485270 ESP Fit Center 2167 is at 9.820353 -1.683485 0.075581 ESP Fit Center 2168 is at 9.939855 -1.289540 0.075581 ESP Fit Center 2169 is at 9.897694 -1.294455 -0.334109 ESP Fit Center 2170 is at 9.820353 -0.879850 -0.728055 ESP Fit Center 2171 is at 9.575554 -0.461984 -1.091117 ESP Fit Center 2172 is at 8.090673 0.853505 -1.091117 ESP Fit Center 2173 is at 9.304980 -0.461499 -1.409344 ESP Fit Center 2174 is at 9.129404 -0.077040 -1.409344 ESP Fit Center 2175 is at 8.852624 0.242381 -1.409344 ESP Fit Center 2176 is at 8.497066 0.470884 -1.409344 ESP Fit Center 2177 is at 8.091533 0.589960 -1.409344 ESP Fit Center 2178 is at 8.968119 -0.458391 -1.670506 ESP Fit Center 2179 is at 8.742406 -0.093851 -1.670506 ESP Fit Center 2180 is at 8.400248 0.164534 -1.670506 ESP Fit Center 2181 is at 7.987855 0.281870 -1.670506 ESP Fit Center 2182 is at 8.576174 -0.478033 -1.864566 ESP Fit Center 2183 is at 8.282023 -0.183882 -1.864566 ESP Fit Center 2184 is at 7.880206 -0.076215 -1.864566 ESP Fit Center 2185 is at 8.085051 -0.525049 -1.984068 ESP Fit Center 2186 is at 7.675361 -0.525049 -1.984068 ESP Fit Center 2187 is at 7.470516 -0.879850 -1.984068 ESP Fit Center 2188 is at 6.915155 1.389337 2.006087 ESP Fit Center 2189 is at 7.349971 1.389337 1.948843 ESP Fit Center 2190 is at 7.132563 1.765898 1.948843 ESP Fit Center 2191 is at 6.697747 1.765898 1.948843 ESP Fit Center 2192 is at 7.132563 1.012775 1.948843 ESP Fit Center 2193 is at 7.755155 1.389337 1.781010 ESP Fit Center 2194 is at 7.642616 1.809337 1.781010 ESP Fit Center 2195 is at 7.335155 2.116798 1.781010 ESP Fit Center 2196 is at 6.915155 2.229337 1.781010 ESP Fit Center 2197 is at 6.495155 2.116798 1.781010 ESP Fit Center 2198 is at 7.642616 0.969337 1.781010 ESP Fit Center 2199 is at 8.103094 1.389337 1.514027 ESP Fit Center 2200 is at 8.022875 1.818470 1.514027 ESP Fit Center 2201 is at 7.793053 2.189646 1.514027 ESP Fit Center 2202 is at 7.444665 2.452737 1.514027 ESP Fit Center 2203 is at 7.024764 2.572209 1.514027 ESP Fit Center 2204 is at 6.590060 2.531927 1.514027 ESP Fit Center 2205 is at 6.199262 2.337333 1.514027 ESP Fit Center 2206 is at 8.022875 0.960204 1.514027 ESP Fit Center 2207 is at 8.370078 1.389337 1.166087 ESP Fit Center 2208 is at 8.305440 1.818183 1.166087 ESP Fit Center 2209 is at 8.117269 2.208924 1.166087 ESP Fit Center 2210 is at 7.822284 2.526841 1.166087 ESP Fit Center 2211 is at 7.446698 2.743686 1.166087 ESP Fit Center 2212 is at 7.023881 2.840191 1.166087 ESP Fit Center 2213 is at 6.591404 2.807782 1.166087 ESP Fit Center 2214 is at 6.187694 2.649337 1.166087 ESP Fit Center 2215 is at 8.482616 1.809337 0.760903 ESP Fit Center 2216 is at 8.320502 2.200714 0.760903 ESP Fit Center 2217 is at 8.062616 2.536798 0.760903 ESP Fit Center 2218 is at 7.726533 2.794684 0.760903 ESP Fit Center 2219 is at 7.335155 2.956798 0.760903 ESP Fit Center 2220 is at 6.915155 3.012092 0.760903 ESP Fit Center 2221 is at 6.495155 2.956798 0.760903 ESP Fit Center 2222 is at 6.103777 2.794684 0.760903 ESP Fit Center 2223 is at 8.542375 1.807136 0.326087 ESP Fit Center 2224 is at 8.387350 2.198683 0.326087 ESP Fit Center 2225 is at 8.139822 2.539376 0.326087 ESP Fit Center 2226 is at 7.815344 2.807808 0.326087 ESP Fit Center 2227 is at 7.434304 2.987112 0.326087 ESP Fit Center 2228 is at 7.020643 3.066022 0.326087 ESP Fit Center 2229 is at 6.600354 3.039579 0.326087 ESP Fit Center 2230 is at 6.199846 2.909446 0.326087 ESP Fit Center 2231 is at 8.482616 1.809337 -0.108729 ESP Fit Center 2232 is at 8.320502 2.200714 -0.108729 ESP Fit Center 2233 is at 8.062616 2.536798 -0.108729 ESP Fit Center 2234 is at 7.726533 2.794684 -0.108729 ESP Fit Center 2235 is at 7.335155 2.956798 -0.108729 ESP Fit Center 2236 is at 6.915155 3.012092 -0.108729 ESP Fit Center 2237 is at 6.495155 2.956798 -0.108729 ESP Fit Center 2238 is at 8.370078 1.389337 -0.513913 ESP Fit Center 2239 is at 8.305440 1.818183 -0.513913 ESP Fit Center 2240 is at 8.117269 2.208924 -0.513913 ESP Fit Center 2241 is at 7.822284 2.526841 -0.513913 ESP Fit Center 2242 is at 7.446698 2.743686 -0.513913 ESP Fit Center 2243 is at 7.023881 2.840191 -0.513913 ESP Fit Center 2244 is at 6.591404 2.807782 -0.513913 ESP Fit Center 2245 is at 8.103094 1.389337 -0.861852 ESP Fit Center 2246 is at 8.022875 1.818470 -0.861852 ESP Fit Center 2247 is at 7.793053 2.189646 -0.861852 ESP Fit Center 2248 is at 7.444665 2.452737 -0.861852 ESP Fit Center 2249 is at 7.024764 2.572209 -0.861852 ESP Fit Center 2250 is at 7.642616 1.809337 -1.128835 ESP Fit Center 2251 is at 7.335155 2.116798 -1.128835 ESP Fit Center 2252 is at 8.304805 -2.987074 0.233214 ESP Fit Center 2253 is at 8.727621 -2.890569 0.233214 ESP Fit Center 2254 is at 9.103207 -2.673724 0.233214 ESP Fit Center 2255 is at 9.398192 -2.355806 0.233214 ESP Fit Center 2256 is at 7.776078 -3.103681 -0.171970 ESP Fit Center 2257 is at 8.196078 -3.158975 -0.171970 ESP Fit Center 2258 is at 8.616078 -3.103681 -0.171970 ESP Fit Center 2259 is at 9.007456 -2.941567 -0.171970 ESP Fit Center 2260 is at 9.343539 -2.683681 -0.171970 ESP Fit Center 2261 is at 9.601425 -2.347597 -0.171970 ESP Fit Center 2262 is at 9.763539 -1.956219 -0.171970 ESP Fit Center 2263 is at 9.876078 -1.536219 -0.606786 ESP Fit Center 2264 is at 7.480769 -3.056329 -0.606786 ESP Fit Center 2265 is at 7.881277 -3.186462 -0.606786 ESP Fit Center 2266 is at 8.301566 -3.212904 -0.606786 ESP Fit Center 2267 is at 8.715227 -3.133994 -0.606786 ESP Fit Center 2268 is at 9.096267 -2.954690 -0.606786 ESP Fit Center 2269 is at 9.420745 -2.686258 -0.606786 ESP Fit Center 2270 is at 9.668273 -2.345566 -0.606786 ESP Fit Center 2271 is at 9.823298 -1.954018 -0.606786 ESP Fit Center 2272 is at 9.818833 -1.536219 -1.041602 ESP Fit Center 2273 is at 9.763539 -1.116219 -1.041602 ESP Fit Center 2274 is at 7.384700 -2.941567 -1.041602 ESP Fit Center 2275 is at 7.776078 -3.103681 -1.041602 ESP Fit Center 2276 is at 8.196078 -3.158975 -1.041602 ESP Fit Center 2277 is at 8.616078 -3.103681 -1.041602 ESP Fit Center 2278 is at 9.007456 -2.941567 -1.041602 ESP Fit Center 2279 is at 9.343539 -2.683681 -1.041602 ESP Fit Center 2280 is at 9.601425 -2.347597 -1.041602 ESP Fit Center 2281 is at 9.763539 -1.956219 -1.041602 ESP Fit Center 2282 is at 9.651001 -1.536219 -1.446786 ESP Fit Center 2283 is at 9.586363 -1.107373 -1.446786 ESP Fit Center 2284 is at 9.398192 -0.716632 -1.446786 ESP Fit Center 2285 is at 7.468617 -2.796219 -1.446786 ESP Fit Center 2286 is at 7.872327 -2.954664 -1.446786 ESP Fit Center 2287 is at 8.304805 -2.987074 -1.446786 ESP Fit Center 2288 is at 8.727621 -2.890569 -1.446786 ESP Fit Center 2289 is at 9.103207 -2.673724 -1.446786 ESP Fit Center 2290 is at 9.398192 -2.355806 -1.446786 ESP Fit Center 2291 is at 9.586363 -1.965065 -1.446786 ESP Fit Center 2292 is at 9.384017 -1.536219 -1.794725 ESP Fit Center 2293 is at 9.303799 -1.107086 -1.794725 ESP Fit Center 2294 is at 9.073976 -0.735910 -1.794725 ESP Fit Center 2295 is at 7.480185 -2.484215 -1.794725 ESP Fit Center 2296 is at 7.870983 -2.678810 -1.794725 ESP Fit Center 2297 is at 8.305687 -2.719091 -1.794725 ESP Fit Center 2298 is at 8.725588 -2.599619 -1.794725 ESP Fit Center 2299 is at 9.073976 -2.336529 -1.794725 ESP Fit Center 2300 is at 9.303799 -1.965353 -1.794725 ESP Fit Center 2301 is at 9.036078 -1.536219 -2.061709 ESP Fit Center 2302 is at 8.923539 -1.116219 -2.061709 ESP Fit Center 2303 is at 8.616078 -0.808758 -2.061709 ESP Fit Center 2304 is at 8.196078 -0.696219 -2.061709 ESP Fit Center 2305 is at 7.776078 -0.808758 -2.061709 ESP Fit Center 2306 is at 7.468617 -1.116219 -2.061709 ESP Fit Center 2307 is at 7.356078 -1.536219 -2.061709 ESP Fit Center 2308 is at 7.468617 -1.956219 -2.061709 ESP Fit Center 2309 is at 7.776078 -2.263681 -2.061709 ESP Fit Center 2310 is at 8.196078 -2.376219 -2.061709 ESP Fit Center 2311 is at 8.616078 -2.263681 -2.061709 ESP Fit Center 2312 is at 8.923539 -1.956219 -2.061709 ESP Fit Center 2313 is at 8.630894 -1.536219 -2.229541 ESP Fit Center 2314 is at 8.413486 -1.159658 -2.229541 ESP Fit Center 2315 is at 7.978670 -1.159658 -2.229541 ESP Fit Center 2316 is at 7.761262 -1.536219 -2.229541 ESP Fit Center 2317 is at 7.978670 -1.912781 -2.229541 ESP Fit Center 2318 is at 8.413486 -1.912781 -2.229541 ESP Fit Center 2319 is at 8.196078 -1.536219 -2.286786 ESP Fit Center 2320 is at 8.557278 -0.170236 1.933043 ESP Fit Center 2321 is at 8.992094 -0.170236 1.875798 ESP Fit Center 2322 is at 8.774686 0.206326 1.875798 ESP Fit Center 2323 is at 8.339870 0.206326 1.875798 ESP Fit Center 2324 is at 9.397278 -0.170236 1.707966 ESP Fit Center 2325 is at 9.284739 0.249764 1.707966 ESP Fit Center 2326 is at 8.977278 0.557226 1.707966 ESP Fit Center 2327 is at 8.557278 0.669764 1.707966 ESP Fit Center 2328 is at 8.137278 0.557226 1.707966 ESP Fit Center 2329 is at 9.284739 -0.590236 1.707966 ESP Fit Center 2330 is at 9.745217 -0.170236 1.440982 ESP Fit Center 2331 is at 9.664998 0.258897 1.440982 ESP Fit Center 2332 is at 9.435176 0.630074 1.440982 ESP Fit Center 2333 is at 9.086788 0.893164 1.440982 ESP Fit Center 2334 is at 8.666887 1.012636 1.440982 ESP Fit Center 2335 is at 8.232183 0.972355 1.440982 ESP Fit Center 2336 is at 9.664998 -0.599369 1.440982 ESP Fit Center 2337 is at 10.012201 -0.170236 1.093043 ESP Fit Center 2338 is at 9.947563 0.258610 1.093043 ESP Fit Center 2339 is at 9.759391 0.649351 1.093043 ESP Fit Center 2340 is at 9.464407 0.967269 1.093043 ESP Fit Center 2341 is at 9.088821 1.184114 1.093043 ESP Fit Center 2342 is at 8.666004 1.280619 1.093043 ESP Fit Center 2343 is at 9.759391 -0.989823 1.093043 ESP Fit Center 2344 is at 9.947563 -0.599082 1.093043 ESP Fit Center 2345 is at 10.180033 -0.170236 0.687859 ESP Fit Center 2346 is at 10.124739 0.249764 0.687859 ESP Fit Center 2347 is at 9.962625 0.641142 0.687859 ESP Fit Center 2348 is at 9.704739 0.977226 0.687859 ESP Fit Center 2349 is at 9.368656 1.235112 0.687859 ESP Fit Center 2350 is at 8.977278 1.397226 0.687859 ESP Fit Center 2351 is at 8.557278 1.452520 0.687859 ESP Fit Center 2352 is at 9.962625 -0.981613 0.687859 ESP Fit Center 2353 is at 10.124739 -0.590236 0.687859 ESP Fit Center 2354 is at 10.237278 -0.170236 0.253043 ESP Fit Center 2355 is at 10.184498 0.247563 0.253043 ESP Fit Center 2356 is at 10.029473 0.639110 0.253043 ESP Fit Center 2357 is at 9.781945 0.979803 0.253043 ESP Fit Center 2358 is at 9.457467 1.248235 0.253043 ESP Fit Center 2359 is at 9.076427 1.427539 0.253043 ESP Fit Center 2360 is at 8.662766 1.506449 0.253043 ESP Fit Center 2361 is at 10.029473 -0.979582 0.253043 ESP Fit Center 2362 is at 10.184498 -0.588035 0.253043 ESP Fit Center 2363 is at 10.180033 -0.170236 -0.181773 ESP Fit Center 2364 is at 10.124739 0.249764 -0.181773 ESP Fit Center 2365 is at 9.962625 0.641142 -0.181773 ESP Fit Center 2366 is at 9.704739 0.977226 -0.181773 ESP Fit Center 2367 is at 9.368656 1.235112 -0.181773 ESP Fit Center 2368 is at 8.977278 1.397226 -0.181773 ESP Fit Center 2369 is at 8.557278 1.452520 -0.181773 ESP Fit Center 2370 is at 9.962625 -0.981613 -0.181773 ESP Fit Center 2371 is at 10.124739 -0.590236 -0.181773 ESP Fit Center 2372 is at 10.012201 -0.170236 -0.586957 ESP Fit Center 2373 is at 9.947563 0.258610 -0.586957 ESP Fit Center 2374 is at 9.759391 0.649351 -0.586957 ESP Fit Center 2375 is at 9.464407 0.967269 -0.586957 ESP Fit Center 2376 is at 9.088821 1.184114 -0.586957 ESP Fit Center 2377 is at 8.666004 1.280619 -0.586957 ESP Fit Center 2378 is at 9.947563 -0.599082 -0.586957 ESP Fit Center 2379 is at 9.745217 -0.170236 -0.934896 ESP Fit Center 2380 is at 9.664998 0.258897 -0.934896 ESP Fit Center 2381 is at 9.435176 0.630074 -0.934896 ESP Fit Center 2382 is at 9.086788 0.893164 -0.934896 ESP Fit Center 2383 is at 8.666887 1.012636 -0.934896 ESP Fit Center 2384 is at 8.232183 0.972355 -0.934896 ESP Fit Center 2385 is at 9.397278 -0.170236 -1.201880 ESP Fit Center 2386 is at 9.284739 0.249764 -1.201880 ESP Fit Center 2387 is at 8.977278 0.557226 -1.201880 ESP Fit Center 2388 is at 8.557278 0.669764 -1.201880 ESP Fit Center 2389 is at -8.192540 -0.968891 -0.688134 ESP Fit Center 2390 is at -8.078085 -0.975483 -1.092227 ESP Fit Center 2391 is at -5.314176 -1.379333 -2.349839 ESP Fit Center 2392 is at -6.342344 0.350648 3.427679 ESP Fit Center 2393 is at -6.759099 0.350648 3.427679 ESP Fit Center 2394 is at -6.967477 -0.010273 3.427679 ESP Fit Center 2395 is at -5.839846 0.400151 3.319403 ESP Fit Center 2396 is at -6.140297 0.700603 3.319403 ESP Fit Center 2397 is at -6.550721 0.810576 3.319403 ESP Fit Center 2398 is at -6.961146 0.700603 3.319403 ESP Fit Center 2399 is at -7.261597 0.400151 3.319403 ESP Fit Center 2400 is at -7.371570 -0.010273 3.319403 ESP Fit Center 2401 is at -5.423090 0.400151 3.142602 ESP Fit Center 2402 is at -7.150721 1.028958 3.142602 ESP Fit Center 2403 is at -7.469975 0.761072 3.142602 ESP Fit Center 2404 is at -7.678353 0.400151 3.142602 ESP Fit Center 2405 is at -7.750721 -0.010273 3.142602 ESP Fit Center 2406 is at -7.678353 -0.420697 3.142602 ESP Fit Center 2407 is at -5.065238 0.405940 2.902647 ESP Fit Center 2408 is at -7.440360 1.250059 2.902647 ESP Fit Center 2409 is at -7.747404 0.963300 2.902647 ESP Fit Center 2410 is at -7.965694 0.604337 2.902647 ESP Fit Center 2411 is at -8.079043 0.199790 2.902647 ESP Fit Center 2412 is at -8.079043 -0.220336 2.902647 ESP Fit Center 2413 is at -7.965694 -0.624882 2.902647 ESP Fit Center 2414 is at -4.712215 -0.010273 2.606831 ESP Fit Center 2415 is at -4.761772 0.413716 2.606831 ESP Fit Center 2416 is at -7.812381 1.327008 2.606831 ESP Fit Center 2417 is at -8.086771 1.000003 2.606831 ESP Fit Center 2418 is at -8.086771 -1.020549 2.606831 ESP Fit Center 2419 is at -4.472260 -0.010273 2.264141 ESP Fit Center 2420 is at -4.514807 0.408118 2.264141 ESP Fit Center 2421 is at -7.822960 1.633324 2.264141 ESP Fit Center 2422 is at -8.127771 1.343579 2.264141 ESP Fit Center 2423 is at -8.127771 -1.364125 2.264141 ESP Fit Center 2424 is at -8.027604 1.694141 1.884989 ESP Fit Center 2425 is at -8.027604 -1.714686 1.884989 ESP Fit Center 2426 is at -7.852788 -1.982819 1.480896 ESP Fit Center 2427 is at -7.750721 2.068188 1.064141 ESP Fit Center 2428 is at -8.093412 -1.848779 1.064141 ESP Fit Center 2429 is at -7.750721 -2.088734 1.064141 ESP Fit Center 2430 is at -7.371570 -2.265535 1.064141 ESP Fit Center 2431 is at -7.852788 1.962273 0.647385 ESP Fit Center 2432 is at -7.852788 -1.982819 0.647385 ESP Fit Center 2433 is at -7.479651 -2.183612 0.647385 ESP Fit Center 2434 is at -7.288345 2.120952 0.243292 ESP Fit Center 2435 is at -7.678353 1.942842 0.243292 ESP Fit Center 2436 is at -5.965326 2.413587 0.172327 ESP Fit Center 2437 is at -6.379670 2.437720 0.172327 ESP Fit Center 2438 is at -6.788410 2.365648 0.172327 ESP Fit Center 2439 is at -7.169512 2.201256 0.172327 ESP Fit Center 2440 is at -6.066135 2.647367 -0.179121 ESP Fit Center 2441 is at -6.485329 2.647367 -0.179121 ESP Fit Center 2442 is at -6.895363 2.560211 -0.179121 ESP Fit Center 2443 is at -7.278315 2.389710 -0.179121 ESP Fit Center 2444 is at -7.617450 2.143314 -0.179121 ESP Fit Center 2445 is at -7.897946 1.831792 -0.179121 ESP Fit Center 2446 is at -5.855412 2.766277 -0.564570 ESP Fit Center 2447 is at -6.275732 2.807675 -0.564570 ESP Fit Center 2448 is at -6.696052 2.766277 -0.564570 ESP Fit Center 2449 is at -7.100220 2.643674 -0.564570 ESP Fit Center 2450 is at -7.472703 2.444578 -0.564570 ESP Fit Center 2451 is at -7.799186 2.176639 -0.564570 ESP Fit Center 2452 is at -8.067125 1.850156 -0.564570 ESP Fit Center 2453 is at -8.266221 1.477673 -0.564570 ESP Fit Center 2454 is at -8.388824 1.073505 -0.564570 ESP Fit Center 2455 is at -5.749885 2.820757 -0.970894 ESP Fit Center 2456 is at -6.169604 2.881104 -0.970894 ESP Fit Center 2457 is at -6.593158 2.860927 -0.970894 ESP Fit Center 2458 is at -7.005239 2.760957 -0.970894 ESP Fit Center 2459 is at -7.390955 2.584807 -0.970894 ESP Fit Center 2460 is at -7.736363 2.338843 -0.970894 ESP Fit Center 2461 is at -8.028980 2.031955 -0.970894 ESP Fit Center 2462 is at -8.258231 1.675234 -0.970894 ESP Fit Center 2463 is at -8.415828 1.281574 -0.970894 ESP Fit Center 2464 is at -8.496077 0.865203 -0.970894 ESP Fit Center 2465 is at -8.496077 0.441168 -0.970894 ESP Fit Center 2466 is at -8.415828 0.024796 -0.970894 ESP Fit Center 2467 is at -8.258231 -0.368864 -0.970894 ESP Fit Center 2468 is at -5.749885 2.820757 -1.384256 ESP Fit Center 2469 is at -6.169604 2.881104 -1.384256 ESP Fit Center 2470 is at -6.593158 2.860927 -1.384256 ESP Fit Center 2471 is at -7.005239 2.760957 -1.384256 ESP Fit Center 2472 is at -7.390955 2.584807 -1.384256 ESP Fit Center 2473 is at -7.736363 2.338843 -1.384256 ESP Fit Center 2474 is at -8.028980 2.031955 -1.384256 ESP Fit Center 2475 is at -8.258231 1.675234 -1.384256 ESP Fit Center 2476 is at -8.415828 1.281574 -1.384256 ESP Fit Center 2477 is at -8.496077 0.865203 -1.384256 ESP Fit Center 2478 is at -8.496077 0.441168 -1.384256 ESP Fit Center 2479 is at -8.415828 0.024796 -1.384256 ESP Fit Center 2480 is at -8.258231 -0.368864 -1.384256 ESP Fit Center 2481 is at -8.028980 -0.725584 -1.384256 ESP Fit Center 2482 is 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Center 2880 is at -9.315244 0.825202 0.531275 ESP Fit Center 2881 is at -9.453685 0.429560 0.531275 ESP Fit Center 2882 is at -9.500616 0.013032 0.531275 ESP Fit Center 2883 is at -9.453685 -0.403496 0.531275 ESP Fit Center 2884 is at -9.315244 -0.799138 0.531275 ESP Fit Center 2885 is at -9.092235 -1.154055 0.531275 ESP Fit Center 2886 is at -8.795841 -1.450448 0.531275 ESP Fit Center 2887 is at -8.440925 -1.673457 0.531275 ESP Fit Center 2888 is at -8.045283 -1.811898 0.531275 ESP Fit Center 2889 is at -8.242172 1.630479 0.125459 ESP Fit Center 2890 is at -8.611427 1.436679 0.125459 ESP Fit Center 2891 is at -8.923574 1.160141 0.125459 ESP Fit Center 2892 is at -9.160470 0.816938 0.125459 ESP Fit Center 2893 is at -9.308348 0.427015 0.125459 ESP Fit Center 2894 is at -9.358615 0.013032 0.125459 ESP Fit Center 2895 is at -9.308348 -0.400951 0.125459 ESP Fit Center 2896 is at -9.160470 -0.790874 0.125459 ESP Fit Center 2897 is at -8.923574 -1.134078 0.125459 ESP Fit Center 2898 is at 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ESP Fit Center 2971 is at -6.491362 -2.480855 2.627516 ESP Fit Center 2972 is at -6.074339 -2.480855 2.627516 ESP Fit Center 2973 is at -5.669433 -2.381055 2.627516 ESP Fit Center 2974 is at -5.300178 -2.187255 2.627516 ESP Fit Center 2975 is at -4.988031 -1.910717 2.627516 ESP Fit Center 2976 is at -4.751135 -1.567514 2.627516 ESP Fit Center 2977 is at -4.603257 -1.177590 2.627516 ESP Fit Center 2978 is at -4.410989 -0.763608 2.221700 ESP Fit Center 2979 is at -7.969339 -1.575778 2.221700 ESP Fit Center 2980 is at -7.746331 -1.930694 2.221700 ESP Fit Center 2981 is at -7.449937 -2.227088 2.221700 ESP Fit Center 2982 is at -7.095021 -2.450097 2.221700 ESP Fit Center 2983 is at -6.699379 -2.588538 2.221700 ESP Fit Center 2984 is at -6.282850 -2.635469 2.221700 ESP Fit Center 2985 is at -5.866322 -2.588538 2.221700 ESP Fit Center 2986 is at -5.470680 -2.450097 2.221700 ESP Fit Center 2987 is at -5.115764 -2.227088 2.221700 ESP Fit Center 2988 is at -4.819370 -1.930694 2.221700 ESP Fit Center 2989 is at -7.676762 -2.083991 1.794460 ESP Fit Center 2990 is at -7.360329 -2.352770 1.794460 ESP Fit Center 2991 is at -6.993516 -2.547243 1.794460 ESP Fit Center 2992 is at -6.593472 -2.658315 1.794460 ESP Fit Center 2993 is at -6.178904 -2.680792 1.794460 ESP Fit Center 2994 is at -7.449937 -2.227088 1.367219 ESP Fit Center 2995 is at -7.095021 -2.450097 1.367219 ESP Fit Center 2996 is at -6.699379 -2.588538 1.367219 ESP Fit Center 2997 is at -6.219942 0.960979 3.336814 ESP Fit Center 2998 is at -5.792702 0.960979 3.288676 ESP Fit Center 2999 is at -6.006322 1.330980 3.288676 ESP Fit Center 3000 is at -6.433562 1.330980 3.288676 ESP Fit Center 3001 is at -6.647182 0.960979 3.288676 ESP Fit Center 3002 is at -5.386885 0.960979 3.146675 ESP Fit Center 3003 is at -5.498493 1.377508 3.146675 ESP Fit Center 3004 is at -5.803413 1.682428 3.146675 ESP Fit Center 3005 is at -6.219942 1.794036 3.146675 ESP Fit Center 3006 is at -6.636470 1.682428 3.146675 ESP Fit Center 3007 is at 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ESP Fit Center 3026 is at -7.202964 2.095447 2.613915 ESP Fit Center 3027 is at -7.482761 1.772544 2.613915 ESP Fit Center 3028 is at -4.779631 0.538066 2.613915 ESP Fit Center 3029 is at -4.490082 0.960979 2.249871 ESP Fit Center 3030 is at -4.540348 1.374962 2.249871 ESP Fit Center 3031 is at -4.688227 1.764885 2.249871 ESP Fit Center 3032 is at -4.925123 2.108089 2.249871 ESP Fit Center 3033 is at -5.237269 2.384626 2.249871 ESP Fit Center 3034 is at -5.606525 2.578427 2.249871 ESP Fit Center 3035 is at -6.011430 2.678227 2.249871 ESP Fit Center 3036 is at -6.428453 2.678227 2.249871 ESP Fit Center 3037 is at -6.833359 2.578427 2.249871 ESP Fit Center 3038 is at -7.202614 2.384626 2.249871 ESP Fit Center 3039 is at -7.514761 2.108089 2.249871 ESP Fit Center 3040 is at -7.751657 1.764885 2.249871 ESP Fit Center 3041 is at -4.533453 1.773150 1.844055 ESP Fit Center 3042 is at -4.756461 2.128066 1.844055 ESP Fit Center 3043 is at -5.052855 2.424460 1.844055 ESP Fit Center 3044 is at 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ESP Fit Center 3063 is at -7.032112 2.647468 0.989574 ESP Fit Center 3064 is at -7.387028 2.424460 0.989574 ESP Fit Center 3065 is at -7.683422 2.128066 0.989574 ESP Fit Center 3066 is at -6.011430 2.678227 0.583758 ESP Fit Center 3067 is at -6.428453 2.678227 0.583758 ESP Fit Center 3068 is at -6.833359 2.578427 0.583758 ESP Fit Center 3069 is at -7.202614 2.384626 0.583758 ESP Fit Center 3070 is at -6.006311 2.446817 0.219714 ESP Fit Center 3071 is at -6.433573 2.446817 0.219714 ESP Fit Center 3072 is at -6.843528 2.326443 0.219714 ESP Fit Center 3073 is at -4.206504 0.365601 -2.486873 ESP Fit Center 3074 is at -4.391876 1.177772 -2.486873 ESP Fit Center 3075 is at -4.614885 1.532688 -2.486873 ESP Fit Center 3076 is at -7.764854 -0.446569 -2.486873 ESP Fit Center 3077 is at -7.541846 -0.801485 -2.486873 ESP Fit Center 3078 is at -7.245452 -1.097879 -2.486873 ESP Fit Center 3079 is at -6.890536 -1.320888 -2.486873 ESP Fit Center 3080 is at -5.661837 -1.459329 -2.486873 ESP Fit Center 3081 is at -5.266195 -1.320888 -2.486873 ESP Fit Center 3082 is at -4.911279 -1.097879 -2.486873 ESP Fit Center 3083 is at -4.348505 0.365601 -2.892690 ESP Fit Center 3084 is at -4.398772 0.779584 -2.892690 ESP Fit Center 3085 is at -4.546650 1.169507 -2.892690 ESP Fit Center 3086 is at -4.783546 1.512711 -2.892690 ESP Fit Center 3087 is at -5.095693 1.789248 -2.892690 ESP Fit Center 3088 is at -5.464948 1.983049 -2.892690 ESP Fit Center 3089 is at -5.869854 2.082849 -2.892690 ESP Fit Center 3090 is at -7.757959 0.779584 -2.892690 ESP Fit Center 3091 is at -7.808225 0.365601 -2.892690 ESP Fit Center 3092 is at -7.757959 -0.048381 -2.892690 ESP Fit Center 3093 is at -7.610080 -0.438305 -2.892690 ESP Fit Center 3094 is at -7.373184 -0.781508 -2.892690 ESP Fit Center 3095 is at -7.061038 -1.058046 -2.892690 ESP Fit Center 3096 is at -6.691782 -1.251846 -2.892690 ESP Fit Center 3097 is at -6.286877 -1.351646 -2.892690 ESP Fit Center 3098 is at -5.869854 -1.351646 -2.892690 ESP Fit Center 3099 is at -5.464948 -1.251846 -2.892690 ESP Fit Center 3100 is at -5.095693 -1.058046 -2.892690 ESP Fit Center 3101 is at -4.783546 -0.781508 -2.892690 ESP Fit Center 3102 is at -4.546650 -0.438305 -2.892690 ESP Fit Center 3103 is at -4.398772 -0.048381 -2.892690 ESP Fit Center 3104 is at -4.577249 0.365601 -3.256733 ESP Fit Center 3105 is at -4.638055 0.788515 -3.256733 ESP Fit Center 3106 is at -4.815546 1.177166 -3.256733 ESP Fit Center 3107 is at -5.095343 1.500069 -3.256733 ESP Fit Center 3108 is at -5.454779 1.731065 -3.256733 ESP Fit Center 3109 is at -5.864734 1.851438 -3.256733 ESP Fit Center 3110 is at -6.291996 1.851438 -3.256733 ESP Fit Center 3111 is at -6.701952 1.731065 -3.256733 ESP Fit Center 3112 is at -7.061387 1.500069 -3.256733 ESP Fit Center 3113 is at -7.341185 1.177166 -3.256733 ESP Fit Center 3114 is at -7.518676 0.788515 -3.256733 ESP Fit Center 3115 is at -7.579482 0.365601 -3.256733 ESP Fit Center 3116 is at -7.518676 -0.057312 -3.256733 ESP Fit Center 3117 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3333 is at -3.835322 -3.052410 -2.010535 ESP Fit Center 3334 is at -4.741893 -2.291364 -2.123657 ESP Fit Center 3335 is at -4.947693 -2.647820 -2.123657 ESP Fit Center 3336 is at -4.741893 -3.004275 -2.123657 ESP Fit Center 3337 is at -4.330294 -3.004275 -2.123657 ESP Fit Center 3338 is at -4.536094 -2.647820 -2.161797 ESP Fit Center 3339 is at -0.461429 -0.656388 2.627653 ESP Fit Center 3340 is at -0.044673 -0.656388 2.591192 ESP Fit Center 3341 is at -0.253051 -0.295467 2.591192 ESP Fit Center 3342 is at -0.669807 -0.295467 2.591192 ESP Fit Center 3343 is at -0.878185 -0.656388 2.591192 ESP Fit Center 3344 is at -0.669807 -1.017309 2.591192 ESP Fit Center 3345 is at -0.253051 -1.017309 2.591192 ESP Fit Center 3346 is at 0.359419 -0.656388 2.482916 ESP Fit Center 3347 is at 0.249447 -0.245964 2.482916 ESP Fit Center 3348 is at -0.461429 0.164460 2.482916 ESP Fit Center 3349 is at -0.871853 0.054487 2.482916 ESP Fit Center 3350 is at -1.172304 -0.245964 2.482916 ESP Fit Center 3351 is 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1.910465 ESP Fit Center 3406 is at -2.646148 2.463338 1.910465 ESP Fit Center 3407 is at -1.428801 3.336283 1.661359 ESP Fit Center 3408 is at -1.858330 3.336283 1.661359 ESP Fit Center 3409 is at -2.270459 3.215271 1.661359 ESP Fit Center 3410 is at -2.631802 2.983050 1.661359 ESP Fit Center 3411 is at -2.913083 2.658434 1.661359 ESP Fit Center 3412 is at -3.091516 2.267721 1.661359 ESP Fit Center 3413 is at -1.747503 3.627099 1.355880 ESP Fit Center 3414 is at -2.156243 3.555027 1.355880 ESP Fit Center 3415 is at -2.537345 3.390636 1.355880 ESP Fit Center 3416 is at -2.870263 3.142788 1.355880 ESP Fit Center 3417 is at -3.137049 2.824844 1.355880 ESP Fit Center 3418 is at -1.853162 3.836746 1.004433 ESP Fit Center 3419 is at -2.263196 3.749591 1.004433 ESP Fit Center 3420 is at -2.646148 3.579089 1.004433 ESP Fit Center 3421 is at -2.985283 3.332694 1.004433 ESP Fit Center 3422 is at -3.265779 3.021172 1.004433 ESP Fit Center 3423 is at -2.063886 3.955657 0.618984 ESP Fit Center 3424 is at -2.468053 3.833054 0.618984 ESP Fit Center 3425 is at -2.840536 3.633957 0.618984 ESP Fit Center 3426 is at -3.167020 3.366019 0.618984 ESP Fit Center 3427 is at -1.960991 4.050307 0.212660 ESP Fit Center 3428 is at -2.373073 3.950337 0.212660 ESP Fit Center 3429 is at -2.758788 3.774187 0.212660 ESP Fit Center 3430 is at -3.104196 3.528223 0.212660 ESP Fit Center 3431 is at -1.960991 4.050307 -0.200702 ESP Fit Center 3432 is at -2.373073 3.950337 -0.200702 ESP Fit Center 3433 is at -2.758788 3.774187 -0.200702 ESP Fit Center 3434 is at -3.104196 3.528223 -0.200702 ESP Fit Center 3435 is at -2.063886 3.955657 -0.607026 ESP Fit Center 3436 is at -2.468053 3.833054 -0.607026 ESP Fit Center 3437 is at -2.840536 3.633957 -0.607026 ESP Fit Center 3438 is at -3.167020 3.366019 -0.607026 ESP Fit Center 3439 is at -1.853162 3.836746 -0.992475 ESP Fit Center 3440 is at -2.263196 3.749591 -0.992475 ESP Fit Center 3441 is at -2.646148 3.579089 -0.992475 ESP Fit Center 3442 is at -2.985283 3.332694 -0.992475 ESP Fit Center 3443 is at -1.747503 3.627099 -1.343923 ESP Fit Center 3444 is at -2.156243 3.555027 -1.343923 ESP Fit Center 3445 is at -2.537345 3.390636 -1.343923 ESP Fit Center 3446 is at -2.870263 3.142788 -1.343923 ESP Fit Center 3447 is at -3.137049 2.824844 -1.343923 ESP Fit Center 3448 is at -1.428801 3.336283 -1.649401 ESP Fit Center 3449 is at -1.858330 3.336283 -1.649401 ESP Fit Center 3450 is at -2.270459 3.215271 -1.649401 ESP Fit Center 3451 is at -2.631802 2.983050 -1.649401 ESP Fit Center 3452 is at -2.913083 2.658434 -1.649401 ESP Fit Center 3453 is at -1.117947 2.898149 -1.898508 ESP Fit Center 3454 is at -1.534762 3.016743 -1.898508 ESP Fit Center 3455 is at -1.966271 2.976758 -1.898508 ESP Fit Center 3456 is at -2.354197 2.783593 -1.898508 ESP Fit Center 3457 is at -2.646148 2.463338 -1.898508 ESP Fit Center 3458 is at -1.238975 2.543337 -2.082759 ESP Fit Center 3459 is at -1.643566 2.651746 -2.082759 ESP Fit Center 3460 is at -2.048156 2.543337 -2.082759 ESP Fit Center 3461 is at -2.344337 2.247156 -2.082759 ESP Fit Center 3462 is at -1.238975 1.141793 -2.082759 ESP Fit Center 3463 is at -1.231967 1.842565 -2.195881 ESP Fit Center 3464 is at -1.437766 2.199020 -2.195881 ESP Fit Center 3465 is at -1.849365 2.199020 -2.195881 ESP Fit Center 3466 is at -2.055164 1.842565 -2.195881 ESP Fit Center 3467 is at -1.437766 1.486110 -2.195881 ESP Fit Center 3468 is at -1.643566 1.842565 -2.234021 ESP Fit Center 3469 is at 0.192093 -1.915910 2.176693 ESP Fit Center 3470 is at -0.438056 -2.267357 2.034691 ESP Fit Center 3471 is at -0.021527 -2.378966 2.034691 ESP Fit Center 3472 is at 0.395001 -2.267357 2.034691 ESP Fit Center 3473 is at 0.699921 -1.962437 2.034691 ESP Fit Center 3474 is at -0.620078 -2.582628 1.805948 ESP Fit Center 3475 is at -0.229402 -2.724823 1.805948 ESP Fit Center 3476 is at 0.186347 -2.724823 1.805948 ESP Fit Center 3477 is at 0.577023 -2.582628 1.805948 ESP Fit Center 3478 is at 0.895505 -2.315390 1.805948 ESP Fit Center 3479 is at -0.645114 -2.911372 1.501932 ESP Fit Center 3480 is at -0.235159 -3.031746 1.501932 ESP Fit Center 3481 is at 0.192104 -3.031746 1.501932 ESP Fit Center 3482 is at 0.602059 -2.911372 1.501932 ESP Fit Center 3483 is at 0.961495 -2.680377 1.501932 ESP Fit Center 3484 is at -0.634944 -3.163356 1.137888 ESP Fit Center 3485 is at -0.230039 -3.263157 1.137888 ESP Fit Center 3486 is at 0.186984 -3.263157 1.137888 ESP Fit Center 3487 is at 0.591890 -3.163356 1.137888 ESP Fit Center 3488 is at 0.961145 -2.969556 1.137888 ESP Fit Center 3489 is at -0.438056 -3.370839 0.732071 ESP Fit Center 3490 is at -0.021527 -3.417771 0.732071 ESP Fit Center 3491 is at 0.395001 -3.370839 0.732071 ESP Fit Center 3492 is at 0.790643 -3.232398 0.732071 ESP Fit Center 3493 is at 1.145559 -3.009389 0.732071 ESP Fit Center 3494 is at -0.732193 -3.329544 0.304831 ESP Fit Center 3495 is at -0.332149 -3.440616 0.304831 ESP Fit Center 3496 is at 0.082419 -3.463093 0.304831 ESP Fit Center 3497 is at 0.492127 -3.395925 0.304831 ESP Fit Center 3498 is at 0.877817 -3.242252 0.304831 ESP Fit Center 3499 is at 1.221454 -3.009260 0.304831 ESP Fit Center 3500 is at -0.438056 -3.370839 -0.122409 ESP Fit Center 3501 is at -0.021527 -3.417771 -0.122409 ESP Fit Center 3502 is at 0.395001 -3.370839 -0.122409 ESP Fit Center 3503 is at 0.790643 -3.232398 -0.122409 ESP Fit Center 3504 is at 1.145559 -3.009389 -0.122409 ESP Fit Center 3505 is at -0.634944 -3.163356 -0.528226 ESP Fit Center 3506 is at -0.230039 -3.263157 -0.528226 ESP Fit Center 3507 is at 0.186984 -3.263157 -0.528226 ESP Fit Center 3508 is at 0.591890 -3.163356 -0.528226 ESP Fit Center 3509 is at 0.961145 -2.969556 -0.528226 ESP Fit Center 3510 is at 1.273292 -2.693018 -0.528226 ESP Fit Center 3511 is at -0.645114 -2.911372 -0.892269 ESP Fit Center 3512 is at -0.235159 -3.031746 -0.892269 ESP Fit Center 3513 is at 0.192104 -3.031746 -0.892269 ESP Fit Center 3514 is at 0.602059 -2.911372 -0.892269 ESP Fit Center 3515 is at 0.961495 -2.680377 -0.892269 ESP Fit Center 3516 is at -0.620078 -2.582628 -1.196285 ESP Fit Center 3517 is at -0.229402 -2.724823 -1.196285 ESP Fit Center 3518 is at 0.186347 -2.724823 -1.196285 ESP Fit Center 3519 is at 0.577023 -2.582628 -1.196285 ESP Fit Center 3520 is at 0.895505 -2.315390 -1.196285 ESP Fit Center 3521 is at -0.021527 -2.378966 -1.425029 ESP Fit Center 3522 is at 0.395001 -2.267357 -1.425029 ESP Fit Center 3523 is at 0.699921 -1.962437 -1.425029 ESP Fit Center 3524 is at 0.322834 0.502495 2.568349 ESP Fit Center 3525 is at 0.739590 0.502495 2.531888 ESP Fit Center 3526 is at 0.531212 0.863416 2.531888 ESP Fit Center 3527 is at 0.114457 0.863416 2.531888 ESP Fit Center 3528 is at -0.093921 0.502495 2.531888 ESP Fit Center 3529 is at 0.114457 0.141574 2.531888 ESP Fit Center 3530 is at 0.531212 0.141574 2.531888 ESP Fit Center 3531 is at 0.733259 1.213370 2.423612 ESP Fit Center 3532 is at 0.322834 1.323343 2.423612 ESP Fit Center 3533 is at -0.087590 1.213370 2.423612 ESP Fit Center 3534 is at -0.388041 0.912919 2.423612 ESP Fit Center 3535 is at -0.498014 0.502495 2.423612 ESP Fit Center 3536 is at 0.733259 -0.208381 2.423612 ESP Fit Center 3537 is at 0.922834 1.541725 2.246810 ESP Fit Center 3538 is at 0.922834 -0.536736 -1.910112 ESP Fit Center 3539 is at 1.033710 0.912919 -2.086913 ESP Fit Center 3540 is at 0.733259 1.213370 -2.086913 ESP Fit Center 3541 is at -0.498014 0.502495 -2.086913 ESP Fit Center 3542 is at -0.388041 0.092071 -2.086913 ESP Fit Center 3543 is at 0.322834 -0.318354 -2.086913 ESP Fit Center 3544 is at 0.733259 -0.208381 -2.086913 ESP Fit Center 3545 is at 1.033710 0.092071 -2.086913 ESP Fit Center 3546 is at 0.739590 0.502495 -2.195189 ESP Fit Center 3547 is at 0.531212 0.863416 -2.195189 ESP Fit Center 3548 is at 0.114457 0.863416 -2.195189 ESP Fit Center 3549 is at -0.093921 0.502495 -2.195189 ESP Fit Center 3550 is at 0.114457 0.141574 -2.195189 ESP Fit Center 3551 is at 0.531212 0.141574 -2.195189 ESP Fit Center 3552 is at 0.322834 0.502495 -2.231651 ESP Fit Center 3553 is at -0.287033 1.735635 2.453911 ESP Fit Center 3554 is at 0.129723 1.735635 2.417449 ESP Fit Center 3555 is at -0.078655 2.096556 2.417449 ESP Fit Center 3556 is at -0.495411 2.096556 2.417449 ESP Fit Center 3557 is at -0.703789 1.735635 2.417449 ESP Fit Center 3558 is at -0.495411 1.374715 2.417449 ESP Fit Center 3559 is at -0.078655 1.374715 2.417449 ESP Fit Center 3560 is at 0.533815 1.735635 2.309173 ESP Fit Center 3561 is at 0.423843 2.146060 2.309173 ESP Fit Center 3562 is at -0.287033 2.556484 2.309173 ESP Fit Center 3563 is at -0.697457 2.446511 2.309173 ESP Fit Center 3564 is at -0.997908 2.146060 2.309173 ESP Fit Center 3565 is at -1.107881 1.735635 2.309173 ESP Fit Center 3566 is at -0.997908 1.325211 2.309173 ESP Fit Center 3567 is at -0.697457 1.024760 2.309173 ESP Fit Center 3568 is at -0.887033 2.774866 2.132372 ESP Fit Center 3569 is at -1.206286 2.506981 2.132372 ESP Fit Center 3570 is at -1.206286 0.964290 2.132372 ESP Fit Center 3571 is at -1.176672 2.995967 1.892417 ESP Fit Center 3572 is at -0.887033 2.774866 -2.024550 ESP Fit Center 3573 is at -0.887033 0.696405 -2.024550 ESP Fit Center 3574 is at 0.533815 1.735635 -2.201352 ESP Fit Center 3575 is at -0.697457 2.446511 -2.201352 ESP Fit Center 3576 is at -0.997908 2.146060 -2.201352 ESP Fit Center 3577 is at -1.107881 1.735635 -2.201352 ESP Fit Center 3578 is at -0.997908 1.325211 -2.201352 ESP Fit Center 3579 is at -0.697457 1.024760 -2.201352 ESP Fit Center 3580 is at -0.287033 0.914787 -2.201352 ESP Fit Center 3581 is at 0.123391 1.024760 -2.201352 ESP Fit Center 3582 is at 0.423843 1.325211 -2.201352 ESP Fit Center 3583 is at 0.129723 1.735635 -2.309628 ESP Fit Center 3584 is at -0.078655 2.096556 -2.309628 ESP Fit Center 3585 is at -0.495411 2.096556 -2.309628 ESP Fit Center 3586 is at -0.703789 1.735635 -2.309628 ESP Fit Center 3587 is at -0.495411 1.374715 -2.309628 ESP Fit Center 3588 is at -0.078655 1.374715 -2.309628 ESP Fit Center 3589 is at -0.287033 1.735635 -2.346089 ESP Fit Center 3590 is at 0.462332 2.896864 2.397338 ESP Fit Center 3591 is at 0.879088 2.896864 2.360876 ESP Fit Center 3592 is at 0.670710 3.257785 2.360876 ESP Fit Center 3593 is at 0.253954 3.257785 2.360876 ESP Fit Center 3594 is at 0.045576 2.896864 2.360876 ESP Fit Center 3595 is at 0.253954 2.535943 2.360876 ESP Fit Center 3596 is at 0.670710 2.535943 2.360876 ESP Fit Center 3597 is at 0.872756 3.607740 2.252600 ESP Fit Center 3598 is at 0.462332 3.717713 2.252600 ESP Fit Center 3599 is at 0.051908 3.607740 2.252600 ESP Fit Center 3600 is at -0.248544 3.307289 2.252600 ESP Fit Center 3601 is at -0.358516 2.896864 2.252600 ESP Fit Center 3602 is at 0.872756 2.185989 2.252600 ESP Fit Center 3603 is at 1.062332 3.936095 2.075799 ESP Fit Center 3604 is at 0.670710 4.078634 2.075799 ESP Fit Center 3605 is at 0.253954 4.078634 2.075799 ESP Fit Center 3606 is at -0.137668 3.936095 2.075799 ESP Fit Center 3607 is at -0.456921 3.668210 2.075799 ESP Fit Center 3608 is at -0.665299 3.307289 2.075799 ESP Fit Center 3609 is at 0.776202 4.407288 1.835844 ESP Fit Center 3610 is at 0.357055 4.435958 1.835844 ESP Fit Center 3611 is at -0.054284 4.350481 1.835844 ESP Fit Center 3612 is at -0.427307 4.157196 1.835844 ESP Fit Center 3613 is at -0.734350 3.870438 1.835844 ESP Fit Center 3614 is at -0.952641 3.511474 1.835844 ESP Fit Center 3615 is at 1.190527 4.585011 1.540028 ESP Fit Center 3616 is at 0.781585 4.707440 1.540028 ESP Fit Center 3617 is at -1.073718 3.907140 1.540028 ESP Fit Center 3618 is at -1.265299 3.525671 1.540028 ESP Fit Center 3619 is at 1.184192 4.845946 1.197338 ESP Fit Center 3620 is at 1.184192 4.845946 -1.202662 ESP Fit Center 3621 is at 1.190527 4.585011 -1.545353 ESP Fit Center 3622 is at -1.265299 3.525671 -1.545353 ESP Fit Center 3623 is at 1.172070 4.266596 -1.841169 ESP Fit Center 3624 is at 0.776202 4.407288 -1.841169 ESP Fit Center 3625 is at -0.952641 3.511474 -1.841169 ESP Fit Center 3626 is at -1.065990 3.106927 -1.841169 ESP Fit Center 3627 is at 1.062332 3.936095 -2.081123 ESP Fit Center 3628 is at 0.670710 4.078634 -2.081123 ESP Fit Center 3629 is at 0.253954 4.078634 -2.081123 ESP Fit Center 3630 is at -0.137668 3.936095 -2.081123 ESP Fit Center 3631 is at -0.456921 3.668210 -2.081123 ESP Fit Center 3632 is at -0.665299 3.307289 -2.081123 ESP Fit Center 3633 is at -0.737668 2.896864 -2.081123 ESP Fit Center 3634 is at 1.062332 1.857634 -2.081123 ESP Fit Center 3635 is at 1.173207 3.307289 -2.257925 ESP Fit Center 3636 is at 0.872756 3.607740 -2.257925 ESP Fit Center 3637 is at 0.462332 3.717713 -2.257925 ESP Fit Center 3638 is at 0.051908 3.607740 -2.257925 ESP Fit Center 3639 is at -0.248544 3.307289 -2.257925 ESP Fit Center 3640 is at -0.358516 2.896864 -2.257925 ESP Fit Center 3641 is at -0.248544 2.486440 -2.257925 ESP Fit Center 3642 is at 0.462332 2.076016 -2.257925 ESP Fit Center 3643 is at 0.872756 2.185989 -2.257925 ESP Fit Center 3644 is at 1.173207 2.486440 -2.257925 ESP Fit Center 3645 is at 0.879088 2.896864 -2.366201 ESP Fit Center 3646 is at 0.670710 3.257785 -2.366201 ESP Fit Center 3647 is at 0.253954 3.257785 -2.366201 ESP Fit Center 3648 is at 0.045576 2.896864 -2.366201 ESP Fit Center 3649 is at 0.253954 2.535943 -2.366201 ESP Fit Center 3650 is at 0.670710 2.535943 -2.366201 ESP Fit Center 3651 is at 0.462332 2.896864 -2.402662 ESP Fit Center 3652 is at 1.711917 0.421660 2.624922 ESP Fit Center 3653 is at 2.128673 0.421660 2.588461 ESP Fit Center 3654 is at 1.920295 0.782581 2.588461 ESP Fit Center 3655 is at 1.503539 0.782581 2.588461 ESP Fit Center 3656 is at 1.295161 0.421660 2.588461 ESP Fit Center 3657 is at 1.503539 0.060739 2.588461 ESP Fit Center 3658 is at 1.920295 0.060739 2.588461 ESP Fit Center 3659 is at 2.532765 0.421660 2.480185 ESP Fit Center 3660 is at 2.422793 0.832084 2.480185 ESP Fit Center 3661 is at 1.711917 1.242508 2.480185 ESP Fit Center 3662 is at 1.301493 1.132535 2.480185 ESP Fit Center 3663 is at 1.001042 0.832084 2.480185 ESP Fit Center 3664 is at 1.001042 0.011236 2.480185 ESP Fit Center 3665 is at 1.301493 -0.289216 2.480185 ESP Fit Center 3666 is at 1.711917 -0.399189 2.480185 ESP Fit Center 3667 is at 2.422793 0.011236 2.480185 ESP Fit Center 3668 is at 1.111917 1.460890 2.303383 ESP Fit Center 3669 is at 1.111917 -0.617571 2.303383 ESP Fit Center 3670 is at 1.111917 -0.617571 -1.853539 ESP Fit Center 3671 is at 1.503539 -0.760110 -1.853539 ESP Fit Center 3672 is at 2.532765 0.421660 -2.030340 ESP Fit Center 3673 is at 1.301493 1.132535 -2.030340 ESP Fit Center 3674 is at 1.301493 -0.289216 -2.030340 ESP Fit Center 3675 is at 1.711917 -0.399189 -2.030340 ESP Fit Center 3676 is at 2.122341 -0.289216 -2.030340 ESP Fit Center 3677 is at 2.422793 0.011236 -2.030340 ESP Fit Center 3678 is at 2.128673 0.421660 -2.138616 ESP Fit Center 3679 is at 1.920295 0.782581 -2.138616 ESP Fit Center 3680 is at 1.503539 0.782581 -2.138616 ESP Fit Center 3681 is at 1.295161 0.421660 -2.138616 ESP Fit Center 3682 is at 1.503539 0.060739 -2.138616 ESP Fit Center 3683 is at 1.920295 0.060739 -2.138616 ESP Fit Center 3684 is at 1.711917 0.421660 -2.175078 ESP Fit Center 3685 is at 1.838039 2.803644 2.455435 ESP Fit Center 3686 is at 2.254795 2.803644 2.418973 ESP Fit Center 3687 is at 2.046417 3.164565 2.418973 ESP Fit Center 3688 is at 1.629662 3.164565 2.418973 ESP Fit Center 3689 is at 1.421284 2.803644 2.418973 ESP Fit Center 3690 is at 1.629662 2.442723 2.418973 ESP Fit Center 3691 is at 2.046417 2.442723 2.418973 ESP Fit Center 3692 is at 2.658888 2.803644 2.310697 ESP Fit Center 3693 is at 2.548915 3.214068 2.310697 ESP Fit Center 3694 is at 2.248464 3.514520 2.310697 ESP Fit Center 3695 is at 1.838039 3.624493 2.310697 ESP Fit Center 3696 is at 1.427615 3.514520 2.310697 ESP Fit Center 3697 is at 1.127164 3.214068 2.310697 ESP Fit Center 3698 is at 1.127164 2.393220 2.310697 ESP Fit Center 3699 is at 1.427615 2.092769 2.310697 ESP Fit Center 3700 is at 2.965670 3.214068 2.133896 ESP Fit Center 3701 is at 2.757293 3.574989 2.133896 ESP Fit Center 3702 is at 2.438039 3.842875 2.133896 ESP Fit Center 3703 is at 2.046417 3.985414 2.133896 ESP Fit Center 3704 is at 1.629662 3.985414 2.133896 ESP Fit Center 3705 is at 1.238039 3.842875 2.133896 ESP Fit Center 3706 is at 3.323522 3.219857 1.893941 ESP Fit Center 3707 is at 3.156144 3.605201 1.893941 ESP Fit Center 3708 is at 2.891007 3.931098 1.893941 ESP Fit Center 3709 is at 2.547777 4.173376 1.893941 ESP Fit Center 3710 is at 2.151909 4.314068 1.893941 ESP Fit Center 3711 is at 1.732762 4.342738 1.893941 ESP Fit Center 3712 is at 1.321424 4.257261 1.893941 ESP Fit Center 3713 is at 3.626989 3.227633 1.598125 ESP Fit Center 3714 is at 1.731140 4.639040 1.598125 ESP Fit Center 3715 is at 1.310750 4.564914 1.598125 ESP Fit Center 3716 is at 3.873954 3.222035 1.255435 ESP Fit Center 3717 is at 1.317068 4.815755 1.255435 ESP Fit Center 3718 is at 3.626989 3.227633 -1.487256 ESP Fit Center 3719 is at 3.380730 2.803644 -1.783072 ESP Fit Center 3720 is at 3.323522 3.219857 -1.783072 ESP Fit Center 3721 is at 3.156144 3.605201 -1.783072 ESP Fit Center 3722 is at 1.732762 4.342738 -1.783072 ESP Fit Center 3723 is at 3.038039 2.803644 -2.023026 ESP Fit Center 3724 is at 2.965670 3.214068 -2.023026 ESP Fit Center 3725 is at 2.757293 3.574989 -2.023026 ESP Fit Center 3726 is at 2.438039 3.842875 -2.023026 ESP Fit Center 3727 is at 2.046417 3.985414 -2.023026 ESP Fit Center 3728 is at 1.629662 3.985414 -2.023026 ESP Fit Center 3729 is at 1.238039 1.764414 -2.023026 ESP Fit Center 3730 is at 2.658888 2.803644 -2.199828 ESP Fit Center 3731 is at 2.548915 3.214068 -2.199828 ESP Fit Center 3732 is at 2.248464 3.514520 -2.199828 ESP Fit Center 3733 is at 1.838039 3.624493 -2.199828 ESP Fit Center 3734 is at 1.427615 3.514520 -2.199828 ESP Fit Center 3735 is at 1.427615 2.092769 -2.199828 ESP Fit Center 3736 is at 1.838039 1.982796 -2.199828 ESP Fit Center 3737 is at 2.248464 2.092769 -2.199828 ESP Fit Center 3738 is at 2.548915 2.393220 -2.199828 ESP Fit Center 3739 is at 2.254795 2.803644 -2.308104 ESP Fit Center 3740 is at 2.046417 3.164565 -2.308104 ESP Fit Center 3741 is at 1.629662 3.164565 -2.308104 ESP Fit Center 3742 is at 1.421284 2.803644 -2.308104 ESP Fit Center 3743 is at 1.629662 2.442723 -2.308104 ESP Fit Center 3744 is at 2.046417 2.442723 -2.308104 ESP Fit Center 3745 is at 1.838039 2.803644 -2.344565 ESP Fit Center 3746 is at 2.476204 1.574963 2.566848 ESP Fit Center 3747 is at 2.892960 1.574963 2.530387 ESP Fit Center 3748 is at 2.684582 1.935884 2.530387 ESP Fit Center 3749 is at 2.267827 1.935884 2.530387 ESP Fit Center 3750 is at 2.059449 1.574963 2.530387 ESP Fit Center 3751 is at 2.267827 1.214042 2.530387 ESP Fit Center 3752 is at 2.684582 1.214042 2.530387 ESP Fit Center 3753 is at 3.297053 1.574963 2.422111 ESP Fit Center 3754 is at 3.187080 1.985388 2.422111 ESP Fit Center 3755 is at 2.886629 2.285839 2.422111 ESP Fit Center 3756 is at 2.476204 2.395812 2.422111 ESP Fit Center 3757 is at 2.065780 2.285839 2.422111 ESP Fit Center 3758 is at 1.765329 1.985388 2.422111 ESP Fit Center 3759 is at 1.655356 1.574963 2.422111 ESP Fit Center 3760 is at 2.886629 0.864088 2.422111 ESP Fit Center 3761 is at 3.187080 1.164539 2.422111 ESP Fit Center 3762 is at 3.676204 1.574963 2.245309 ESP Fit Center 3763 is at 3.603836 1.985388 2.245309 ESP Fit Center 3764 is at 3.395458 2.346309 2.245309 ESP Fit Center 3765 is at 3.076204 2.614194 2.245309 ESP Fit Center 3766 is at 3.794309 2.376520 2.005355 ESP Fit Center 3767 is at 3.529173 2.702417 2.005355 ESP Fit Center 3768 is at 3.884582 2.756733 1.709539 ESP Fit Center 3769 is at 3.574085 3.049672 1.709539 ESP Fit Center 3770 is at 3.908195 3.081417 1.366848 ESP Fit Center 3771 is at 3.884582 2.756733 -1.375842 ESP Fit Center 3772 is at 3.961688 1.991176 -1.671658 ESP Fit Center 3773 is at 3.794309 2.376520 -1.671658 ESP Fit Center 3774 is at 3.529173 2.702417 -1.671658 ESP Fit Center 3775 is at 3.676204 1.574963 -1.911613 ESP Fit Center 3776 is at 3.603836 1.985388 -1.911613 ESP Fit Center 3777 is at 3.395458 2.346309 -1.911613 ESP Fit Center 3778 is at 3.297053 1.574963 -2.088414 ESP Fit Center 3779 is at 3.187080 1.985388 -2.088414 ESP Fit Center 3780 is at 2.886629 2.285839 -2.088414 ESP Fit Center 3781 is at 1.655356 1.574963 -2.088414 ESP Fit Center 3782 is at 1.765329 1.164539 -2.088414 ESP Fit Center 3783 is at 2.476204 0.754115 -2.088414 ESP Fit Center 3784 is at 2.892960 1.574963 -2.196690 ESP Fit Center 3785 is at 2.684582 1.935884 -2.196690 ESP Fit Center 3786 is at 2.267827 1.935884 -2.196690 ESP Fit Center 3787 is at 2.059449 1.574963 -2.196690 ESP Fit Center 3788 is at 2.267827 1.214042 -2.196690 ESP Fit Center 3789 is at 2.684582 1.214042 -2.196690 ESP Fit Center 3790 is at 2.476204 1.574963 -2.233152 ESP Fit Center 3791 is at 2.189680 -0.839776 2.574236 ESP Fit Center 3792 is at 1.983881 -0.483321 2.536096 ESP Fit Center 3793 is at 1.778081 -0.839776 2.536096 ESP Fit Center 3794 is at 1.983881 -1.196231 2.536096 ESP Fit Center 3795 is at 1.380499 -0.839776 2.422974 ESP Fit Center 3796 is at 1.488909 -1.244367 2.422974 ESP Fit Center 3797 is at 1.785090 -1.540547 2.422974 ESP Fit Center 3798 is at 1.030551 -1.056455 2.238723 ESP Fit Center 3799 is at 1.187097 -1.460549 2.238723 ESP Fit Center 3800 is at 1.479049 -1.780804 2.238723 ESP Fit Center 3801 is at 1.866975 -1.973968 2.238723 ESP Fit Center 3802 is at 0.920163 -1.655645 1.989616 ESP Fit Center 3803 is at 1.201444 -1.980261 1.989616 ESP Fit Center 3804 is at 1.562787 -2.212482 1.989616 ESP Fit Center 3805 is at 1.295901 -2.387847 1.684138 ESP Fit Center 3806 is at 1.677003 -2.552238 1.684138 ESP Fit Center 3807 is at 1.570050 -2.746802 1.332690 ESP Fit Center 3808 is at 1.365193 -2.830265 0.947242 ESP Fit Center 3809 is at 1.769360 -2.952867 0.947242 ESP Fit Center 3810 is at 1.460173 -2.947548 0.540918 ESP Fit Center 3811 is at 1.872255 -3.047518 0.540918 ESP Fit Center 3812 is at 1.460173 -2.947548 0.127555 ESP Fit Center 3813 is at 1.872255 -3.047518 0.127555 ESP Fit Center 3814 is at 1.365193 -2.830265 -0.278769 ESP Fit Center 3815 is at 1.769360 -2.952867 -0.278769 ESP Fit Center 3816 is at 2.189680 -2.994265 -0.278769 ESP Fit Center 3817 is at 1.570050 -2.746802 -0.664217 ESP Fit Center 3818 is at 1.980083 -2.833957 -0.664217 ESP Fit Center 3819 is at 1.295901 -2.387847 -1.015665 ESP Fit Center 3820 is at 1.677003 -2.552238 -1.015665 ESP Fit Center 3821 is at 2.085743 -2.624310 -1.015665 ESP Fit Center 3822 is at 1.201444 -1.980261 -1.321144 ESP Fit Center 3823 is at 1.562787 -2.212482 -1.321144 ESP Fit Center 3824 is at 1.974916 -2.333494 -1.321144 ESP Fit Center 3825 is at 1.187097 -1.460549 -1.570250 ESP Fit Center 3826 is at 1.479049 -1.780804 -1.570250 ESP Fit Center 3827 is at 1.866975 -1.973968 -1.570250 ESP Fit Center 3828 is at 1.488909 -1.244367 -1.754501 ESP Fit Center 3829 is at 1.785090 -1.540547 -1.754501 ESP Fit Center 3830 is at 1.778081 -0.839776 -1.867623 ESP Fit Center 3831 is at 1.983881 -1.196231 -1.867623 ESP Fit Center 3832 is at 2.189680 -0.839776 -1.905764 ESP Fit Center 3833 is at 3.975103 1.529740 2.069526 ESP Fit Center 3834 is at 4.380919 1.529740 1.927525 ESP Fit Center 3835 is at 4.269311 1.946269 1.927525 ESP Fit Center 3836 is at 3.964391 2.251189 1.927525 ESP Fit Center 3837 is at 4.672769 1.939173 1.698781 ESP Fit Center 3838 is at 4.464895 2.299222 1.698781 ESP Fit Center 3839 is at 4.146413 2.566460 1.698781 ESP Fit Center 3840 is at 4.810682 2.341305 1.394765 ESP Fit Center 3841 is at 4.530885 2.664208 1.394765 ESP Fit Center 3842 is at 4.171449 2.895204 1.394765 ESP Fit Center 3843 is at 4.842682 2.676850 1.030722 ESP Fit Center 3844 is at 4.530535 2.953387 1.030722 ESP Fit Center 3845 is at 4.161280 3.147188 1.030722 ESP Fit Center 3846 is at 4.714949 2.993221 0.624905 ESP Fit Center 3847 is at 4.360033 3.216229 0.624905 ESP Fit Center 3848 is at 4.790844 2.993091 0.197665 ESP Fit Center 3849 is at 4.447207 3.226083 0.197665 ESP Fit Center 3850 is at 4.714949 2.993221 -0.229575 ESP Fit Center 3851 is at 4.360033 3.216229 -0.229575 ESP Fit Center 3852 is at 4.842682 2.676850 -0.635392 ESP Fit Center 3853 is at 4.530535 2.953387 -0.635392 ESP Fit Center 3854 is at 4.161280 3.147188 -0.635392 ESP Fit Center 3855 is at 4.530885 2.664208 -0.999436 ESP Fit Center 3856 is at 4.171449 2.895204 -0.999436 ESP Fit Center 3857 is at 4.464895 2.299222 -1.303452 ESP Fit Center 3858 is at 4.146413 2.566460 -1.303452 ESP Fit Center 3859 is at 4.269311 1.946269 -1.532195 ESP Fit Center 3860 is at 3.561128 -1.078519 2.965698 ESP Fit Center 3861 is at 3.144372 -1.078519 2.929236 ESP Fit Center 3862 is at 3.352750 -1.439440 2.929236 ESP Fit Center 3863 is at 3.769506 -1.439440 2.929236 ESP Fit Center 3864 is at 2.850252 -0.668095 2.820960 ESP Fit Center 3865 is at 2.740279 -1.078519 2.820960 ESP Fit Center 3866 is at 2.850252 -1.488943 2.820960 ESP Fit Center 3867 is at 4.272003 -1.488943 2.820960 ESP Fit Center 3868 is at 2.641874 -0.307174 2.644159 ESP Fit Center 3869 is at 2.433497 -0.668095 2.644159 ESP Fit Center 3870 is at 2.361128 -1.078519 2.644159 ESP Fit Center 3871 is at 2.433497 -1.488943 2.644159 ESP Fit Center 3872 is at 4.688759 -1.488943 2.644159 ESP Fit Center 3873 is at 5.046611 -1.494732 2.404204 ESP Fit Center 3874 is at 5.350077 -1.502508 2.108388 ESP Fit Center 3875 is at 5.471146 -1.898172 1.765698 ESP Fit Center 3876 is at 2.433497 -3.031634 -0.255151 ESP Fit Center 3877 is at 2.823504 -3.209744 -0.255151 ESP Fit Center 3878 is at 2.349718 -0.519376 -1.950136 ESP Fit Center 3879 is at 2.265062 -0.931317 -1.950136 ESP Fit Center 3880 is at 2.605228 -0.512785 -2.292827 ESP Fit Center 3881 is at 2.506784 -0.928153 -2.292827 ESP Fit Center 3882 is at 2.804538 -0.931528 -2.588643 ESP Fit Center 3883 is at 5.153708 -1.141591 -3.005399 ESP Fit Center 3884 is at 5.043735 -0.731167 -3.005399 ESP Fit Center 3885 is at 5.043735 -1.552015 -3.005399 ESP Fit Center 3886 is at 4.749615 -1.141591 -3.113675 ESP Fit Center 3887 is at 4.541237 -0.780670 -3.113675 ESP Fit Center 3888 is at 3.916104 -1.141591 -3.113675 ESP Fit Center 3889 is at 4.332859 -1.141591 -3.150136 ESP Fit Center 3890 is at 3.602397 -2.038022 2.985549 ESP Fit Center 3891 is at 4.029637 -2.038022 2.937411 ESP Fit Center 3892 is at 3.816017 -1.668021 2.937411 ESP Fit Center 3893 is at 3.388777 -1.668021 2.937411 ESP Fit Center 3894 is at 3.175156 -2.038022 2.937411 ESP Fit Center 3895 is at 3.388777 -2.408023 2.937411 ESP Fit Center 3896 is at 3.816017 -2.408023 2.937411 ESP Fit Center 3897 is at 4.435453 -2.038022 2.795409 ESP Fit Center 3898 is at 4.323845 -1.621494 2.795409 ESP Fit Center 3899 is at 2.769340 -2.038022 2.795409 ESP Fit Center 3900 is at 2.880948 -2.454551 2.795409 ESP Fit Center 3901 is at 3.185868 -2.759471 2.795409 ESP Fit Center 3902 is at 3.602397 -2.871079 2.795409 ESP Fit Center 3903 is at 4.018925 -2.759471 2.795409 ESP Fit Center 3904 is at 4.323845 -2.454551 2.795409 ESP Fit Center 3905 is at 4.799497 -2.038022 2.566665 ESP Fit Center 3906 is at 2.405296 -2.038022 2.566665 ESP Fit Center 3907 is at 2.477490 -2.447455 2.566665 ESP Fit Center 3908 is at 2.685364 -2.807504 2.566665 ESP Fit Center 3909 is at 3.003846 -3.074742 2.566665 ESP Fit Center 3910 is at 3.394522 -3.216936 2.566665 ESP Fit Center 3911 is at 3.810271 -3.216936 2.566665 ESP Fit Center 3912 is at 4.200947 -3.074742 2.566665 ESP Fit Center 3913 is at 4.519429 -2.807504 2.566665 ESP Fit Center 3914 is at 4.727303 -2.447455 2.566665 ESP Fit Center 3915 is at 5.103513 -2.038022 2.262649 ESP Fit Center 3916 is at 2.101280 -2.038022 2.262649 ESP Fit Center 3917 is at 2.162086 -2.460936 2.262649 ESP Fit Center 3918 is at 2.339577 -2.849587 2.262649 ESP Fit Center 3919 is at 2.619374 -3.172490 2.262649 ESP Fit Center 3920 is at 2.978810 -3.403486 2.262649 ESP Fit Center 3921 is at 3.388765 -3.523859 2.262649 ESP Fit Center 3922 is at 3.816028 -3.523859 2.262649 ESP Fit Center 3923 is at 4.225983 -3.403486 2.262649 ESP Fit Center 3924 is at 4.585419 -3.172490 2.262649 ESP Fit Center 3925 is at 4.865216 -2.849587 2.262649 ESP Fit Center 3926 is at 5.042707 -2.460936 2.262649 ESP Fit Center 3927 is at 5.332257 -2.038022 1.898606 ESP Fit Center 3928 is at 1.922803 -2.452005 1.898606 ESP Fit Center 3929 is at 2.070681 -2.841928 1.898606 ESP Fit Center 3930 is at 2.307578 -3.185132 1.898606 ESP Fit Center 3931 is at 2.619724 -3.461669 1.898606 ESP Fit Center 3932 is at 2.988980 -3.655470 1.898606 ESP Fit Center 3933 is at 3.393885 -3.755270 1.898606 ESP Fit Center 3934 is at 3.810908 -3.755270 1.898606 ESP Fit Center 3935 is at 4.215813 -3.655470 1.898606 ESP Fit Center 3936 is at 4.585069 -3.461669 1.898606 ESP Fit Center 3937 is at 4.897216 -3.185132 1.898606 ESP Fit Center 3938 is at 5.134112 -2.841928 1.898606 ESP Fit Center 3939 is at 5.281990 -2.452005 1.898606 ESP Fit Center 3940 is at 1.915908 -2.850193 1.492789 ESP Fit Center 3941 is at 2.138916 -3.205109 1.492789 ESP Fit Center 3942 is at 2.435310 -3.501503 1.492789 ESP Fit Center 3943 is at 2.790226 -3.724511 1.492789 ESP Fit Center 3944 is at 3.185868 -3.862952 1.492789 ESP Fit Center 3945 is at 3.602397 -3.909884 1.492789 ESP Fit Center 3946 is at 4.018925 -3.862952 1.492789 ESP Fit Center 3947 is at 4.414567 -3.724511 1.492789 ESP Fit Center 3948 is at 4.769483 -3.501503 1.492789 ESP Fit Center 3949 is at 5.065877 -3.205109 1.492789 ESP Fit Center 3950 is at 5.288886 -2.850193 1.492789 ESP Fit Center 3951 is at 1.957231 -3.027886 1.065549 ESP Fit Center 3952 is at 2.208485 -3.358405 1.065549 ESP Fit Center 3953 is at 2.524917 -3.627185 1.065549 ESP Fit Center 3954 is at 2.891731 -3.821658 1.065549 ESP Fit Center 3955 is at 3.291775 -3.932729 1.065549 ESP Fit Center 3956 is at 3.706343 -3.955206 1.065549 ESP Fit Center 3957 is at 4.116051 -3.888038 1.065549 ESP Fit Center 3958 is at 4.501741 -3.734365 1.065549 ESP Fit Center 3959 is at 4.845378 -3.501373 1.065549 ESP Fit Center 3960 is at 2.138916 -3.205109 0.638309 ESP Fit Center 3961 is at 2.435310 -3.501503 0.638309 ESP Fit Center 3962 is at 2.790226 -3.724511 0.638309 ESP Fit Center 3963 is at 3.185868 -3.862952 0.638309 ESP Fit Center 3964 is at 3.602397 -3.909884 0.638309 ESP Fit Center 3965 is at 4.018925 -3.862952 0.638309 ESP Fit Center 3966 is at 4.414567 -3.724511 0.638309 ESP Fit Center 3967 is at 4.769483 -3.501503 0.638309 ESP Fit Center 3968 is at 2.307578 -3.185132 0.232492 ESP Fit Center 3969 is at 2.619724 -3.461669 0.232492 ESP Fit Center 3970 is at 2.988980 -3.655470 0.232492 ESP Fit Center 3971 is at 3.393885 -3.755270 0.232492 ESP Fit Center 3972 is at 3.810908 -3.755270 0.232492 ESP Fit Center 3973 is at 4.215813 -3.655470 0.232492 ESP Fit Center 3974 is at 2.978810 -3.403486 -0.131552 ESP Fit Center 3975 is at 3.388765 -3.523859 -0.131552 ESP Fit Center 3976 is at 3.816028 -3.523859 -0.131552 ESP Fit Center 3977 is at 3.976192 -0.332219 3.145981 ESP Fit Center 3978 is at 4.403432 -0.332219 3.097843 ESP Fit Center 3979 is at 4.189812 0.037782 3.097843 ESP Fit Center 3980 is at 3.762572 0.037782 3.097843 ESP Fit Center 3981 is at 3.548952 -0.332219 3.097843 ESP Fit Center 3982 is at 3.762572 -0.702220 3.097843 ESP Fit Center 3983 is at 4.189812 -0.702220 3.097843 ESP Fit Center 3984 is at 4.809249 -0.332219 2.955842 ESP Fit Center 3985 is at 4.697640 0.084309 2.955842 ESP Fit Center 3986 is at 4.392720 0.389229 2.955842 ESP Fit Center 3987 is at 3.976192 0.500838 2.955842 ESP Fit Center 3988 is at 3.559664 0.389229 2.955842 ESP Fit Center 3989 is at 3.254744 0.084309 2.955842 ESP Fit Center 3990 is at 3.143135 -0.332219 2.955842 ESP Fit Center 3991 is at 3.254744 -0.748747 2.955842 ESP Fit Center 3992 is at 3.976192 -1.165276 2.955842 ESP Fit Center 3993 is at 4.392720 -1.053667 2.955842 ESP Fit Center 3994 is at 4.697640 -0.748747 2.955842 ESP Fit Center 3995 is at 5.173292 -0.332219 2.727098 ESP Fit Center 3996 is at 5.101098 0.077214 2.727098 ESP Fit Center 3997 is at 4.893224 0.437262 2.727098 ESP Fit Center 3998 is at 4.574742 0.704500 2.727098 ESP Fit Center 3999 is at 4.184066 0.846695 2.727098 ESP Fit Center 4000 is at 3.768318 0.846695 2.727098 ESP Fit Center 4001 is at 3.377642 0.704500 2.727098 ESP Fit Center 4002 is at 3.059160 0.437262 2.727098 ESP Fit Center 4003 is at 2.851286 0.077214 2.727098 ESP Fit Center 4004 is at 2.779092 -0.332219 2.727098 ESP Fit Center 4005 is at 4.574742 -1.368938 2.727098 ESP Fit Center 4006 is at 4.893224 -1.101700 2.727098 ESP Fit Center 4007 is at 5.101098 -0.741651 2.727098 ESP Fit Center 4008 is at 5.477309 -0.332219 2.423082 ESP Fit Center 4009 is at 5.416503 0.090694 2.423082 ESP Fit Center 4010 is at 5.239012 0.479346 2.423082 ESP Fit Center 4011 is at 4.959214 0.802249 2.423082 ESP Fit Center 4012 is at 4.599778 1.033245 2.423082 ESP Fit Center 4013 is at 4.189823 1.153618 2.423082 ESP Fit Center 4014 is at 3.762561 1.153618 2.423082 ESP Fit Center 4015 is at 3.352606 1.033245 2.423082 ESP Fit Center 4016 is at 2.993170 0.802249 2.423082 ESP Fit Center 4017 is at 2.713373 0.479346 2.423082 ESP Fit Center 4018 is at 5.239012 -1.143784 2.423082 ESP Fit Center 4019 is at 5.416503 -0.755132 2.423082 ESP Fit Center 4020 is at 4.589609 1.285228 2.059038 ESP Fit Center 4021 is at 4.184704 1.385029 2.059038 ESP Fit Center 4022 is at 5.507907 -1.136125 2.059038 ESP Fit Center 4023 is at 5.536761 -1.761258 1.795492 ESP Fit Center 4024 is at 5.953517 -1.761258 1.795492 ESP Fit Center 4025 is at 5.745139 -2.221185 1.687216 ESP Fit Center 4026 is at 6.155563 -2.111212 1.687216 ESP Fit Center 4027 is at 5.224167 -3.412447 -1.768047 ESP Fit Center 4028 is at 7.177130 -2.906790 -1.768047 ESP Fit Center 4029 is at 5.217849 -3.161607 -2.110737 ESP Fit Center 4030 is at 5.638239 -3.235733 -2.110737 ESP Fit Center 4031 is at 6.064392 -3.210913 -2.110737 ESP Fit Center 4032 is at 6.473334 -3.088483 -2.110737 ESP Fit Center 4033 is at 6.843019 -2.875046 -2.110737 ESP Fit Center 4034 is at 7.153517 -2.582106 -2.110737 ESP Fit Center 4035 is at 7.287829 -1.400337 -2.406553 ESP Fit Center 4036 is at 7.230622 -0.984124 -2.406553 ESP Fit Center 4037 is at 6.059009 0.110087 -2.406553 ESP Fit Center 4038 is at 5.639862 -2.939431 -2.406553 ESP Fit Center 4039 is at 6.059009 -2.910760 -2.406553 ESP Fit Center 4040 is at 6.454877 -2.770069 -2.406553 ESP Fit Center 4041 is at 6.798107 -2.527790 -2.406553 ESP Fit Center 4042 is at 7.063243 -2.201894 -2.406553 ESP Fit Center 4043 is at 7.230622 -1.816550 -2.406553 ESP Fit Center 4044 is at 6.945139 -1.400337 -2.646508 ESP Fit Center 4045 is at 6.872770 -0.989913 -2.646508 ESP Fit Center 4046 is at 6.664392 -0.628992 -2.646508 ESP Fit Center 4047 is at 6.345139 -0.361106 -2.646508 ESP Fit Center 4048 is at 5.953517 -0.218568 -2.646508 ESP Fit Center 4049 is at 5.536761 -2.582106 -2.646508 ESP Fit Center 4050 is at 5.953517 -2.582106 -2.646508 ESP Fit Center 4051 is at 6.345139 -2.439567 -2.646508 ESP Fit Center 4052 is at 6.664392 -2.171682 -2.646508 ESP Fit Center 4053 is at 6.872770 -1.810761 -2.646508 ESP Fit Center 4054 is at 6.565987 -1.400337 -2.823309 ESP Fit Center 4055 is at 6.456014 -0.989913 -2.823309 ESP Fit Center 4056 is at 6.155563 -0.689461 -2.823309 ESP Fit Center 4057 is at 5.745139 -0.579489 -2.823309 ESP Fit Center 4058 is at 5.334715 -2.111212 -2.823309 ESP Fit Center 4059 is at 5.745139 -2.221185 -2.823309 ESP Fit Center 4060 is at 6.155563 -2.111212 -2.823309 ESP Fit Center 4061 is at 6.456014 -1.810761 -2.823309 ESP Fit Center 4062 is at 6.161895 -1.400337 -2.931585 ESP Fit Center 4063 is at 5.953517 -1.039416 -2.931585 ESP Fit Center 4064 is at 5.536761 -1.039416 -2.931585 ESP Fit Center 4065 is at 5.328383 -1.400337 -2.931585 ESP Fit Center 4066 is at 5.536761 -1.761258 -2.931585 ESP Fit Center 4067 is at 5.953517 -1.761258 -2.931585 ESP Fit Center 4068 is at 5.745139 -1.400337 -2.968047 ESP Fit Center 4069 is at 4.643053 1.608865 -1.721391 ESP Fit Center 4070 is at 4.226525 1.655797 -1.721391 ESP Fit Center 4071 is at 5.209198 1.207582 -2.127208 ESP Fit Center 4072 is at 4.839942 1.401383 -2.127208 ESP Fit Center 4073 is at 4.435037 1.501183 -2.127208 ESP Fit Center 4074 is at 4.018013 1.501183 -2.127208 ESP Fit Center 4075 is at 3.613108 1.401383 -2.127208 ESP Fit Center 4076 is at 3.243852 1.207582 -2.127208 ESP Fit Center 4077 is at 2.931706 0.931045 -2.127208 ESP Fit Center 4078 is at 2.694810 0.587841 -2.127208 ESP Fit Center 4079 is at 2.546931 0.197918 -2.127208 ESP Fit Center 4080 is at 2.496665 -0.216065 -2.127208 ESP Fit Center 4081 is at 5.666836 0.206849 -2.491252 ESP Fit Center 4082 is at 5.489345 0.595500 -2.491252 ESP Fit Center 4083 is at 5.209547 0.918403 -2.491252 ESP Fit Center 4084 is at 4.850111 1.149399 -2.491252 ESP Fit Center 4085 is at 4.440156 1.269773 -2.491252 ESP Fit Center 4086 is at 4.012894 1.269773 -2.491252 ESP Fit Center 4087 is at 3.602939 1.149399 -2.491252 ESP Fit Center 4088 is at 3.243503 0.918403 -2.491252 ESP Fit Center 4089 is at 2.963706 0.595500 -2.491252 ESP Fit Center 4090 is at 2.786214 0.206849 -2.491252 ESP Fit Center 4091 is at 2.725409 -0.216065 -2.491252 ESP Fit Center 4092 is at 5.423625 -0.216065 -2.795268 ESP Fit Center 4093 is at 5.351432 0.193368 -2.795268 ESP Fit Center 4094 is at 5.143557 0.553417 -2.795268 ESP Fit Center 4095 is at 4.825075 0.820655 -2.795268 ESP Fit Center 4096 is at 4.434399 0.962849 -2.795268 ESP Fit Center 4097 is at 4.018651 0.962849 -2.795268 ESP Fit Center 4098 is at 3.627975 0.820655 -2.795268 ESP Fit Center 4099 is at 3.309493 0.553417 -2.795268 ESP Fit Center 4100 is at 3.101619 0.193368 -2.795268 ESP Fit Center 4101 is at 3.029425 -0.216065 -2.795268 ESP Fit Center 4102 is at 3.101619 -0.625497 -2.795268 ESP Fit Center 4103 is at 5.059582 -0.216065 -3.024012 ESP Fit Center 4104 is at 4.947973 0.200464 -3.024012 ESP Fit Center 4105 is at 4.643053 0.505384 -3.024012 ESP Fit Center 4106 is at 4.226525 0.616992 -3.024012 ESP Fit Center 4107 is at 3.809997 0.505384 -3.024012 ESP Fit Center 4108 is at 3.505077 0.200464 -3.024012 ESP Fit Center 4109 is at 3.393468 -0.216065 -3.024012 ESP Fit Center 4110 is at 3.505077 -0.632593 -3.024012 ESP Fit Center 4111 is at 4.947973 -0.632593 -3.024012 ESP Fit Center 4112 is at 4.653765 -0.216065 -3.166013 ESP Fit Center 4113 is at 4.440145 0.153936 -3.166013 ESP Fit Center 4114 is at 4.012905 0.153936 -3.166013 ESP Fit Center 4115 is at 3.799285 -0.216065 -3.166013 ESP Fit Center 4116 is at 4.012905 -0.586066 -3.166013 ESP Fit Center 4117 is at 4.440145 -0.586066 -3.166013 ESP Fit Center 4118 is at 4.226525 -0.216065 -3.214151 ESP Fit Center 4119 is at 2.627630 -3.081329 -0.531409 ESP Fit Center 4120 is at 2.939776 -3.357867 -0.531409 ESP Fit Center 4121 is at 3.309032 -3.551667 -0.531409 ESP Fit Center 4122 is at 3.713937 -3.651467 -0.531409 ESP Fit Center 4123 is at 4.130961 -3.651467 -0.531409 ESP Fit Center 4124 is at 2.235960 -2.746390 -0.937226 ESP Fit Center 4125 is at 2.458969 -3.101306 -0.937226 ESP Fit Center 4126 is at 2.755362 -3.397700 -0.937226 ESP Fit Center 4127 is at 3.110279 -3.620709 -0.937226 ESP Fit Center 4128 is at 3.505921 -3.759150 -0.937226 ESP Fit Center 4129 is at 3.922449 -3.806081 -0.937226 ESP Fit Center 4130 is at 4.338977 -3.759150 -0.937226 ESP Fit Center 4131 is at 2.102955 -2.547279 -1.364466 ESP Fit Center 4132 is at 2.277283 -2.924083 -1.364466 ESP Fit Center 4133 is at 2.528538 -3.254603 -1.364466 ESP Fit Center 4134 is at 2.844970 -3.523383 -1.364466 ESP Fit Center 4135 is at 3.211784 -3.717855 -1.364466 ESP Fit Center 4136 is at 3.611828 -3.828927 -1.364466 ESP Fit Center 4137 is at 4.026396 -3.851404 -1.364466 ESP Fit Center 4138 is at 4.436103 -3.784236 -1.364466 ESP Fit Center 4139 is at 4.821793 -3.630563 -1.364466 ESP Fit Center 4140 is at 2.050587 -1.934220 -1.791706 ESP Fit Center 4141 is at 2.097519 -2.350748 -1.791706 ESP Fit Center 4142 is at 2.235960 -2.746390 -1.791706 ESP Fit Center 4143 is at 2.458969 -3.101306 -1.791706 ESP Fit Center 4144 is at 2.755362 -3.397700 -1.791706 ESP Fit Center 4145 is at 3.110279 -3.620709 -1.791706 ESP Fit Center 4146 is at 3.505921 -3.759150 -1.791706 ESP Fit Center 4147 is at 3.922449 -3.806081 -1.791706 ESP Fit Center 4148 is at 4.338977 -3.759150 -1.791706 ESP Fit Center 4149 is at 4.734619 -3.620709 -1.791706 ESP Fit Center 4150 is at 5.089536 -3.397700 -1.791706 ESP Fit Center 4151 is at 2.390734 -1.130314 -2.197523 ESP Fit Center 4152 is at 2.242855 -1.520237 -2.197523 ESP Fit Center 4153 is at 2.192589 -1.934220 -2.197523 ESP Fit Center 4154 is at 2.242855 -2.348202 -2.197523 ESP Fit Center 4155 is at 2.390734 -2.738126 -2.197523 ESP Fit Center 4156 is at 2.627630 -3.081329 -2.197523 ESP Fit Center 4157 is at 2.939776 -3.357867 -2.197523 ESP Fit Center 4158 is at 3.309032 -3.551667 -2.197523 ESP Fit Center 4159 is at 3.713937 -3.651467 -2.197523 ESP Fit Center 4160 is at 4.130961 -3.651467 -2.197523 ESP Fit Center 4161 is at 4.535866 -3.551667 -2.197523 ESP Fit Center 4162 is at 4.905122 -3.357867 -2.197523 ESP Fit Center 4163 is at 2.659629 -1.122655 -2.561567 ESP Fit Center 4164 is at 2.482138 -1.511306 -2.561567 ESP Fit Center 4165 is at 2.421332 -1.934220 -2.561567 ESP Fit Center 4166 is at 2.482138 -2.357133 -2.561567 ESP Fit Center 4167 is at 2.659629 -2.745785 -2.561567 ESP Fit Center 4168 is at 2.939427 -3.068688 -2.561567 ESP Fit Center 4169 is at 3.298863 -3.299683 -2.561567 ESP Fit Center 4170 is at 3.708818 -3.420057 -2.561567 ESP Fit Center 4171 is at 4.136080 -3.420057 -2.561567 ESP Fit Center 4172 is at 4.546035 -3.299683 -2.561567 ESP Fit Center 4173 is at 4.905471 -3.068688 -2.561567 ESP Fit Center 4174 is at 5.185268 -2.745785 -2.561567 ESP Fit Center 4175 is at 3.005417 -1.164738 -2.865583 ESP Fit Center 4176 is at 2.797543 -1.524787 -2.865583 ESP Fit Center 4177 is at 2.725349 -1.934220 -2.865583 ESP Fit Center 4178 is at 2.797543 -2.343652 -2.865583 ESP Fit Center 4179 is at 3.005417 -2.703701 -2.865583 ESP Fit Center 4180 is at 3.323899 -2.970939 -2.865583 ESP Fit Center 4181 is at 3.714575 -3.113134 -2.865583 ESP Fit Center 4182 is at 4.130323 -3.113134 -2.865583 ESP Fit Center 4183 is at 4.520999 -2.970939 -2.865583 ESP Fit Center 4184 is at 4.839481 -2.703701 -2.865583 ESP Fit Center 4185 is at 5.047355 -2.343652 -2.865583 ESP Fit Center 4186 is at 4.755506 -1.934220 -3.094326 ESP Fit Center 4187 is at 3.505921 -1.212771 -3.094326 ESP Fit Center 4188 is at 3.201001 -1.517691 -3.094326 ESP Fit Center 4189 is at 3.089392 -1.934220 -3.094326 ESP Fit Center 4190 is at 3.201001 -2.350748 -3.094326 ESP Fit Center 4191 is at 3.505921 -2.655668 -3.094326 ESP Fit Center 4192 is at 3.922449 -2.767277 -3.094326 ESP Fit Center 4193 is at 4.338977 -2.655668 -3.094326 ESP Fit Center 4194 is at 4.643897 -2.350748 -3.094326 ESP Fit Center 4195 is at 4.349689 -1.934220 -3.236328 ESP Fit Center 4196 is at 4.136069 -1.564219 -3.236328 ESP Fit Center 4197 is at 3.708829 -1.564219 -3.236328 ESP Fit Center 4198 is at 3.495209 -1.934220 -3.236328 ESP Fit Center 4199 is at 3.708829 -2.304221 -3.236328 ESP Fit Center 4200 is at 4.136069 -2.304221 -3.236328 ESP Fit Center 4201 is at 3.922449 -1.934220 -3.284466 ESP Fit Center 4202 is at 5.990036 -2.323942 1.634179 ESP Fit Center 4203 is at 6.417276 -2.323942 1.586040 ESP Fit Center 4204 is at 5.776416 -2.693943 1.586040 ESP Fit Center 4205 is at 6.203656 -2.693943 1.586040 ESP Fit Center 4206 is at 5.573508 -3.045391 1.444039 ESP Fit Center 4207 is at 5.990036 -3.156999 1.444039 ESP Fit Center 4208 is at 6.406564 -3.045391 1.444039 ESP Fit Center 4209 is at 6.711484 -2.740471 1.444039 ESP Fit Center 4210 is at 5.391486 -3.360662 1.215295 ESP Fit Center 4211 is at 5.782162 -3.502856 1.215295 ESP Fit Center 4212 is at 6.197910 -3.502856 1.215295 ESP Fit Center 4213 is at 6.588586 -3.360662 1.215295 ESP Fit Center 4214 is at 6.907068 -3.093424 1.215295 ESP Fit Center 4215 is at 5.007014 -3.458410 0.911279 ESP Fit Center 4216 is at 5.366450 -3.689406 0.911279 ESP Fit Center 4217 is at 5.776405 -3.809779 0.911279 ESP Fit Center 4218 is at 6.203667 -3.809779 0.911279 ESP Fit Center 4219 is at 6.613622 -3.689406 0.911279 ESP Fit Center 4220 is at 6.973058 -3.458410 0.911279 ESP Fit Center 4221 is at 7.252855 -3.135507 0.911279 ESP Fit Center 4222 is at 5.007363 -3.747589 0.547236 ESP Fit Center 4223 is at 5.376619 -3.941390 0.547236 ESP Fit Center 4224 is at 5.781524 -4.041190 0.547236 ESP Fit Center 4225 is at 6.198548 -4.041190 0.547236 ESP Fit Center 4226 is at 6.603453 -3.941390 0.547236 ESP Fit Center 4227 is at 6.972709 -3.747589 0.547236 ESP Fit Center 4228 is at 7.284855 -3.471052 0.547236 ESP Fit Center 4229 is at 4.526556 -3.491029 0.141419 ESP Fit Center 4230 is at 4.822949 -3.787423 0.141419 ESP Fit Center 4231 is at 5.177866 -4.010431 0.141419 ESP Fit Center 4232 is at 5.573508 -4.148872 0.141419 ESP Fit Center 4233 is at 5.990036 -4.195804 0.141419 ESP Fit Center 4234 is at 6.406564 -4.148872 0.141419 ESP Fit Center 4235 is at 6.802206 -4.010431 0.141419 ESP Fit Center 4236 is at 7.157123 -3.787423 0.141419 ESP Fit Center 4237 is at 7.453516 -3.491029 0.141419 ESP Fit Center 4238 is at 4.596125 -3.644325 -0.285821 ESP Fit Center 4239 is at 4.912557 -3.913105 -0.285821 ESP Fit Center 4240 is at 5.279371 -4.107578 -0.285821 ESP Fit Center 4241 is at 5.679415 -4.218649 -0.285821 ESP Fit Center 4242 is at 6.093983 -4.241126 -0.285821 ESP Fit Center 4243 is at 6.503690 -4.173958 -0.285821 ESP Fit Center 4244 is at 6.889380 -4.020285 -0.285821 ESP Fit Center 4245 is at 7.233018 -3.787293 -0.285821 ESP Fit Center 4246 is at 7.518535 -3.485877 -0.285821 ESP Fit Center 4247 is at 4.822949 -3.787423 -0.713061 ESP Fit Center 4248 is at 5.177866 -4.010431 -0.713061 ESP Fit Center 4249 is at 5.573508 -4.148872 -0.713061 ESP Fit Center 4250 is at 5.990036 -4.195804 -0.713061 ESP Fit Center 4251 is at 6.406564 -4.148872 -0.713061 ESP Fit Center 4252 is at 6.802206 -4.010431 -0.713061 ESP Fit Center 4253 is at 7.157123 -3.787423 -0.713061 ESP Fit Center 4254 is at 7.453516 -3.491029 -0.713061 ESP Fit Center 4255 is at 5.007363 -3.747589 -1.118878 ESP Fit Center 4256 is at 5.376619 -3.941390 -1.118878 ESP Fit Center 4257 is at 5.781524 -4.041190 -1.118878 ESP Fit Center 4258 is at 6.198548 -4.041190 -1.118878 ESP Fit Center 4259 is at 6.603453 -3.941390 -1.118878 ESP Fit Center 4260 is at 6.972709 -3.747589 -1.118878 ESP Fit Center 4261 is at 7.284855 -3.471052 -1.118878 ESP Fit Center 4262 is at 5.366450 -3.689406 -1.482922 ESP Fit Center 4263 is at 5.776405 -3.809779 -1.482922 ESP Fit Center 4264 is at 6.203667 -3.809779 -1.482922 ESP Fit Center 4265 is at 6.613622 -3.689406 -1.482922 ESP Fit Center 4266 is at 6.973058 -3.458410 -1.482922 ESP Fit Center 4267 is at 7.252855 -3.135507 -1.482922 ESP Fit Center 4268 is at 5.782162 -3.502856 -1.786938 ESP Fit Center 4269 is at 6.197910 -3.502856 -1.786938 ESP Fit Center 4270 is at 6.588586 -3.360662 -1.786938 ESP Fit Center 4271 is at -4.250638 2.488532 1.437768 ESP Fit Center 4272 is at -4.667166 2.376923 1.437768 ESP Fit Center 4273 is at -4.042763 2.834389 1.209024 ESP Fit Center 4274 is at -4.458512 2.834389 1.209024 ESP Fit Center 4275 is at -4.849188 2.692194 1.209024 ESP Fit Center 4276 is at -3.627051 3.020939 0.905008 ESP Fit Center 4277 is at -4.037007 3.141312 0.905008 ESP Fit Center 4278 is at -4.464269 3.141312 0.905008 ESP Fit Center 4279 is at -4.874224 3.020939 0.905008 ESP Fit Center 4280 is at -5.233660 2.789943 0.905008 ESP Fit Center 4281 is at -3.637221 3.272923 0.540964 ESP Fit Center 4282 is at -4.042126 3.372723 0.540964 ESP Fit Center 4283 is at -4.459149 3.372723 0.540964 ESP Fit Center 4284 is at -4.864055 3.272923 0.540964 ESP Fit Center 4285 is at -5.233310 3.079122 0.540964 ESP Fit Center 4286 is at -5.545457 2.802585 0.540964 ESP Fit Center 4287 is at -3.438467 3.341964 0.135148 ESP Fit Center 4288 is at -3.834109 3.480405 0.135148 ESP Fit Center 4289 is at -4.250638 3.527337 0.135148 ESP Fit Center 4290 is at -4.667166 3.480405 0.135148 ESP Fit Center 4291 is at -5.062808 3.341964 0.135148 ESP Fit Center 4292 is at -5.417724 3.118955 0.135148 ESP Fit Center 4293 is at -5.714118 2.822562 0.135148 ESP Fit Center 4294 is at -5.937127 2.467645 0.135148 ESP Fit Center 4295 is at -3.351294 3.351818 -0.292093 ESP Fit Center 4296 is at -3.736983 3.505491 -0.292093 ESP Fit Center 4297 is at -4.146691 3.572659 -0.292093 ESP Fit Center 4298 is at -4.561259 3.550182 -0.292093 ESP Fit Center 4299 is at -4.961303 3.439110 -0.292093 ESP Fit Center 4300 is at -5.328117 3.244638 -0.292093 ESP Fit Center 4301 is at -5.644549 2.975858 -0.292093 ESP Fit Center 4302 is at -3.438467 3.341964 -0.719333 ESP Fit Center 4303 is at -3.834109 3.480405 -0.719333 ESP Fit Center 4304 is at -4.250638 3.527337 -0.719333 ESP Fit Center 4305 is at -4.667166 3.480405 -0.719333 ESP Fit Center 4306 is at -5.062808 3.341964 -0.719333 ESP Fit Center 4307 is at -5.417724 3.118955 -0.719333 ESP Fit Center 4308 is at -5.714118 2.822562 -0.719333 ESP Fit Center 4309 is at -3.267965 3.079122 -1.125149 ESP Fit Center 4310 is at -3.637221 3.272923 -1.125149 ESP Fit Center 4311 is at -4.042126 3.372723 -1.125149 ESP Fit Center 4312 is at -4.459149 3.372723 -1.125149 ESP Fit Center 4313 is at -4.864055 3.272923 -1.125149 ESP Fit Center 4314 is at -5.233310 3.079122 -1.125149 ESP Fit Center 4315 is at -5.545457 2.802585 -1.125149 ESP Fit Center 4316 is at -3.267616 2.789943 -1.489193 ESP Fit Center 4317 is at -3.627051 3.020939 -1.489193 ESP Fit Center 4318 is at -4.037007 3.141312 -1.489193 ESP Fit Center 4319 is at -4.464269 3.141312 -1.489193 ESP Fit Center 4320 is at -4.874224 3.020939 -1.489193 ESP Fit Center 4321 is at -5.233660 2.789943 -1.489193 ESP Fit Center 4322 is at -3.652088 2.692194 -1.793209 ESP Fit Center 4323 is at -4.042763 2.834389 -1.793209 ESP Fit Center 4324 is at -4.458512 2.834389 -1.793209 ESP Fit Center 4325 is at -4.849188 2.692194 -1.793209 ESP Fit Center 4326 is at -3.834109 2.376923 -2.021953 ESP Fit Center 4327 is at -4.250638 2.488532 -2.021953 ESP Fit Center 4328 is at -4.667166 2.376923 -2.021953 ESP Fit Center 4329 is at -4.037018 2.025476 -2.163954 ESP Fit Center 4330 is at -4.464258 2.025476 -2.163954 ESP Fit Center 4331 is at -0.041920 4.673408 1.639490 ESP Fit Center 4332 is at -0.458448 4.561799 1.639490 ESP Fit Center 4333 is at -0.763368 4.256879 1.639490 ESP Fit Center 4334 is at 0.556630 4.877070 1.410746 ESP Fit Center 4335 is at 0.165954 5.019265 1.410746 ESP Fit Center 4336 is at -0.249794 5.019265 1.410746 ESP Fit Center 4337 is at -0.640470 4.877070 1.410746 ESP Fit Center 4338 is at -0.958952 4.609832 1.410746 ESP Fit Center 4339 is at -1.166826 4.249783 1.410746 ESP Fit Center 4340 is at -1.239020 3.840351 1.410746 ESP Fit Center 4341 is at 0.941102 4.974819 1.106730 ESP Fit Center 4342 is at 0.581666 5.205815 1.106730 ESP Fit Center 4343 is at 0.171711 5.326188 1.106730 ESP Fit Center 4344 is at -0.255551 5.326188 1.106730 ESP Fit Center 4345 is at -0.665506 5.205815 1.106730 ESP Fit Center 4346 is at -1.024942 4.974819 1.106730 ESP Fit Center 4347 is at -1.304739 4.651916 1.106730 ESP Fit Center 4348 is at -1.482231 4.263264 1.106730 ESP Fit Center 4349 is at -1.543036 3.840351 1.106730 ESP Fit Center 4350 is at 0.940753 5.263998 0.742687 ESP Fit Center 4351 is at 0.571497 5.457798 0.742687 ESP Fit Center 4352 is at 0.166592 5.557599 0.742687 ESP Fit Center 4353 is at -0.250431 5.557599 0.742687 ESP Fit Center 4354 is at -0.655337 5.457798 0.742687 ESP Fit Center 4355 is at -1.024592 5.263998 0.742687 ESP Fit Center 4356 is at -1.336739 4.987460 0.742687 ESP Fit Center 4357 is at -1.573635 4.644257 0.742687 ESP Fit Center 4358 is at -1.721514 4.254334 0.742687 ESP Fit Center 4359 is at 1.125167 5.303831 0.336870 ESP Fit Center 4360 is at 0.770250 5.526840 0.336870 ESP Fit Center 4361 is at 0.374609 5.665281 0.336870 ESP Fit Center 4362 is at -0.041920 5.712213 0.336870 ESP Fit Center 4363 is at -0.458448 5.665281 0.336870 ESP Fit Center 4364 is at -0.854090 5.526840 0.336870 ESP Fit Center 4365 is at -1.209006 5.303831 0.336870 ESP Fit Center 4366 is at -1.505400 5.007438 0.336870 ESP Fit Center 4367 is at -1.728409 4.652521 0.336870 ESP Fit Center 4368 is at -1.866850 4.256879 0.336870 ESP Fit Center 4369 is at 1.201062 5.303702 -0.090370 ESP Fit Center 4370 is at 0.857424 5.536694 -0.090370 ESP Fit Center 4371 is at 0.471735 5.690367 -0.090370 ESP Fit Center 4372 is at 0.062027 5.757535 -0.090370 ESP Fit Center 4373 is at -0.352541 5.735058 -0.090370 ESP Fit Center 4374 is at -0.752585 5.623986 -0.090370 ESP Fit Center 4375 is at -1.119399 5.429514 -0.090370 ESP Fit Center 4376 is at -1.435831 5.160734 -0.090370 ESP Fit Center 4377 is at -1.687086 4.830214 -0.090370 ESP Fit Center 4378 is at -1.861414 4.453410 -0.090370 ESP Fit Center 4379 is at 1.125167 5.303831 -0.517610 ESP Fit Center 4380 is at 0.770250 5.526840 -0.517610 ESP Fit Center 4381 is at 0.374609 5.665281 -0.517610 ESP Fit Center 4382 is at -0.041920 5.712213 -0.517610 ESP Fit Center 4383 is at -0.458448 5.665281 -0.517610 ESP Fit Center 4384 is at -0.854090 5.526840 -0.517610 ESP Fit Center 4385 is at -1.209006 5.303831 -0.517610 ESP Fit Center 4386 is at -1.505400 5.007438 -0.517610 ESP Fit Center 4387 is at -1.728409 4.652521 -0.517610 ESP Fit Center 4388 is at -1.866850 4.256879 -0.517610 ESP Fit Center 4389 is at 1.252899 4.987460 -0.923427 ESP Fit Center 4390 is at 0.940753 5.263998 -0.923427 ESP Fit Center 4391 is at 0.571497 5.457798 -0.923427 ESP Fit Center 4392 is at 0.166592 5.557599 -0.923427 ESP Fit Center 4393 is at -0.250431 5.557599 -0.923427 ESP Fit Center 4394 is at -0.655337 5.457798 -0.923427 ESP Fit Center 4395 is at -1.024592 5.263998 -0.923427 ESP Fit Center 4396 is at -1.336739 4.987460 -0.923427 ESP Fit Center 4397 is at -1.573635 4.644257 -0.923427 ESP Fit Center 4398 is at -1.721514 4.254334 -0.923427 ESP Fit Center 4399 is at 0.941102 4.974819 -1.287470 ESP Fit Center 4400 is at 0.581666 5.205815 -1.287470 ESP Fit Center 4401 is at 0.171711 5.326188 -1.287470 ESP Fit Center 4402 is at -0.255551 5.326188 -1.287470 ESP Fit Center 4403 is at -0.665506 5.205815 -1.287470 ESP Fit Center 4404 is at -1.024942 4.974819 -1.287470 ESP Fit Center 4405 is at -1.304739 4.651916 -1.287470 ESP Fit Center 4406 is at -1.482231 4.263264 -1.287470 ESP Fit Center 4407 is at -1.543036 3.840351 -1.287470 ESP Fit Center 4408 is at 0.556630 4.877070 -1.591486 ESP Fit Center 4409 is at 0.165954 5.019265 -1.591486 ESP Fit Center 4410 is at -0.249794 5.019265 -1.591486 ESP Fit Center 4411 is at -0.640470 4.877070 -1.591486 ESP Fit Center 4412 is at -0.958952 4.609832 -1.591486 ESP Fit Center 4413 is at -1.166826 4.249783 -1.591486 ESP Fit Center 4414 is at -1.239020 3.840351 -1.591486 ESP Fit Center 4415 is at 0.374609 4.561799 -1.820230 ESP Fit Center 4416 is at -0.041920 4.673408 -1.820230 ESP Fit Center 4417 is at -0.458448 4.561799 -1.820230 ESP Fit Center 4418 is at -0.763368 4.256879 -1.820230 ESP Fit Center 4419 is at -0.874977 3.840351 -1.820230 ESP Fit Center 4420 is at -0.255540 4.210352 -1.962232 ESP Fit Center 4421 is at 3.153818 4.114160 1.739274 ESP Fit Center 4422 is at 2.848898 4.419080 1.739274 ESP Fit Center 4423 is at 2.432370 4.530689 1.739274 ESP Fit Center 4424 is at 3.629470 3.697632 1.510530 ESP Fit Center 4425 is at 3.557276 4.107065 1.510530 ESP Fit Center 4426 is at 3.349402 4.467113 1.510530 ESP Fit Center 4427 is at 3.030920 4.734351 1.510530 ESP Fit Center 4428 is at 2.640244 4.876546 1.510530 ESP Fit Center 4429 is at 2.224495 4.876546 1.510530 ESP Fit Center 4430 is at 1.833819 4.734351 1.510530 ESP Fit Center 4431 is at 3.933486 3.697632 1.206514 ESP Fit Center 4432 is at 3.872680 4.120545 1.206514 ESP Fit Center 4433 is at 3.695189 4.509197 1.206514 ESP Fit Center 4434 is at 3.415392 4.832100 1.206514 ESP Fit Center 4435 is at 3.055956 5.063096 1.206514 ESP Fit Center 4436 is at 2.646001 5.183469 1.206514 ESP Fit Center 4437 is at 2.218738 5.183469 1.206514 ESP Fit Center 4438 is at 1.808783 5.063096 1.206514 ESP Fit Center 4439 is at 4.162230 3.697632 0.842471 ESP Fit Center 4440 is at 4.111963 4.111615 0.842471 ESP Fit Center 4441 is at 3.964085 4.501538 0.842471 ESP Fit Center 4442 is at 3.727189 4.844742 0.842471 ESP Fit Center 4443 is at 3.415042 5.121279 0.842471 ESP Fit Center 4444 is at 3.045786 5.315079 0.842471 ESP Fit Center 4445 is at 2.640881 5.414880 0.842471 ESP Fit Center 4446 is at 2.223858 5.414880 0.842471 ESP Fit Center 4447 is at 1.818953 5.315079 0.842471 ESP Fit Center 4448 is at 1.449697 5.121279 0.842471 ESP Fit Center 4449 is at 4.111963 3.283649 0.842471 ESP Fit Center 4450 is at 4.304231 3.697632 0.436654 ESP Fit Center 4451 is at 4.257300 4.114160 0.436654 ESP Fit Center 4452 is at 4.118859 4.509802 0.436654 ESP Fit Center 4453 is at 3.895850 4.864719 0.436654 ESP Fit Center 4454 is at 3.599456 5.161112 0.436654 ESP Fit Center 4455 is at 3.244540 5.384121 0.436654 ESP Fit Center 4456 is at 2.848898 5.522562 0.436654 ESP Fit Center 4457 is at 2.432370 5.569494 0.436654 ESP Fit Center 4458 is at 2.015841 5.522562 0.436654 ESP Fit Center 4459 is at 1.620199 5.384121 0.436654 ESP Fit Center 4460 is at 1.265283 5.161112 0.436654 ESP Fit Center 4461 is at 4.352370 3.697632 0.009414 ESP Fit Center 4462 is at 4.307481 4.110375 0.009414 ESP Fit Center 4463 is at 4.174914 4.503819 0.009414 ESP Fit Center 4464 is at 3.960868 4.859567 0.009414 ESP Fit Center 4465 is at 3.675351 5.160983 0.009414 ESP Fit Center 4466 is at 3.331714 5.393975 0.009414 ESP Fit Center 4467 is at 2.946024 5.547648 0.009414 ESP Fit Center 4468 is at 2.536316 5.614816 0.009414 ESP Fit Center 4469 is at 2.121748 5.592339 0.009414 ESP Fit Center 4470 is at 1.721704 5.481267 0.009414 ESP Fit Center 4471 is at 1.354890 5.286795 0.009414 ESP Fit Center 4472 is at 4.307481 3.284889 0.009414 ESP Fit Center 4473 is at 4.304231 3.697632 -0.417826 ESP Fit Center 4474 is at 4.257300 4.114160 -0.417826 ESP Fit Center 4475 is at 4.118859 4.509802 -0.417826 ESP Fit Center 4476 is at 3.895850 4.864719 -0.417826 ESP Fit Center 4477 is at 3.599456 5.161112 -0.417826 ESP Fit Center 4478 is at 3.244540 5.384121 -0.417826 ESP Fit Center 4479 is at 2.848898 5.522562 -0.417826 ESP Fit Center 4480 is at 2.432370 5.569494 -0.417826 ESP Fit Center 4481 is at 2.015841 5.522562 -0.417826 ESP Fit Center 4482 is at 1.620199 5.384121 -0.417826 ESP Fit Center 4483 is at 4.257300 3.281104 -0.417826 ESP Fit Center 4484 is at 4.162230 3.697632 -0.823643 ESP Fit Center 4485 is at 4.111963 4.111615 -0.823643 ESP Fit Center 4486 is at 3.964085 4.501538 -0.823643 ESP Fit Center 4487 is at 3.727189 4.844742 -0.823643 ESP Fit Center 4488 is at 3.415042 5.121279 -0.823643 ESP Fit Center 4489 is at 3.045786 5.315079 -0.823643 ESP Fit Center 4490 is at 2.640881 5.414880 -0.823643 ESP Fit Center 4491 is at 2.223858 5.414880 -0.823643 ESP Fit Center 4492 is at 1.818953 5.315079 -0.823643 ESP Fit Center 4493 is at 1.449697 5.121279 -0.823643 ESP Fit Center 4494 is at 4.111963 3.283649 -0.823643 ESP Fit Center 4495 is at 3.933486 3.697632 -1.187686 ESP Fit Center 4496 is at 3.872680 4.120545 -1.187686 ESP Fit Center 4497 is at 3.695189 4.509197 -1.187686 ESP Fit Center 4498 is at 3.415392 4.832100 -1.187686 ESP Fit Center 4499 is at 3.055956 5.063096 -1.187686 ESP Fit Center 4500 is at 2.646001 5.183469 -1.187686 ESP Fit Center 4501 is at 2.218738 5.183469 -1.187686 ESP Fit Center 4502 is at 1.808783 5.063096 -1.187686 ESP Fit Center 4503 is at 1.449347 4.832100 -1.187686 ESP Fit Center 4504 is at 3.872680 3.274719 -1.187686 ESP Fit Center 4505 is at 3.629470 3.697632 -1.491702 ESP Fit Center 4506 is at 3.557276 4.107065 -1.491702 ESP Fit Center 4507 is at 3.349402 4.467113 -1.491702 ESP Fit Center 4508 is at 3.030920 4.734351 -1.491702 ESP Fit Center 4509 is at 2.640244 4.876546 -1.491702 ESP Fit Center 4510 is at 2.224495 4.876546 -1.491702 ESP Fit Center 4511 is at 1.833819 4.734351 -1.491702 ESP Fit Center 4512 is at 3.265426 3.697632 -1.720446 ESP Fit Center 4513 is at 3.153818 4.114160 -1.720446 ESP Fit Center 4514 is at 2.848898 4.419080 -1.720446 ESP Fit Center 4515 is at 2.432370 4.530689 -1.720446 ESP Fit Center 4516 is at 2.015841 4.419080 -1.720446 ESP Fit Center 4517 is at 2.645990 4.067633 -1.862448 ESP Fit Center 4518 is at 6.588270 -0.413837 2.281874 ESP Fit Center 4519 is at 6.171514 -0.413837 2.245413 ESP Fit Center 4520 is at 6.379892 -0.774757 2.245413 ESP Fit Center 4521 is at 6.796648 -0.774757 2.245413 ESP Fit Center 4522 is at 5.877394 -0.824261 2.137137 ESP Fit Center 4523 is at 6.177846 -1.124712 2.137137 ESP Fit Center 4524 is at 6.588270 -1.234685 2.137137 ESP Fit Center 4525 is at 5.669016 -1.185182 1.960335 ESP Fit Center 4526 is at 5.988270 -1.453067 1.960335 ESP Fit Center 4527 is at 6.379892 -1.595606 1.960335 ESP Fit Center 4528 is at 6.482993 -1.952930 1.720381 ESP Fit Center 4529 is at 7.641238 0.713617 -1.956632 ESP Fit Center 4530 is at 7.715901 -0.003412 -2.196587 ESP Fit Center 4531 is at 7.507523 0.357509 -2.196587 ESP Fit Center 4532 is at 7.188270 0.625394 -2.196587 ESP Fit Center 4533 is at 7.409118 -0.413837 -2.373388 ESP Fit Center 4534 is at 7.299145 -0.003412 -2.373388 ESP Fit Center 4535 is at 6.998694 0.297039 -2.373388 ESP Fit Center 4536 is at 6.588270 0.407012 -2.373388 ESP Fit Center 4537 is at 6.177846 0.297039 -2.373388 ESP Fit Center 4538 is at 7.299145 -0.824261 -2.373388 ESP Fit Center 4539 is at 7.005025 -0.413837 -2.481664 ESP Fit Center 4540 is at 6.796648 -0.052916 -2.481664 ESP Fit Center 4541 is at 6.379892 -0.052916 -2.481664 ESP Fit Center 4542 is at 6.170555 0.760588 2.493206 ESP Fit Center 4543 is at 6.587311 0.760588 2.456745 ESP Fit Center 4544 is at 6.378933 1.121509 2.456745 ESP Fit Center 4545 is at 5.962177 1.121509 2.456745 ESP Fit Center 4546 is at 5.753800 0.760588 2.456745 ESP Fit Center 4547 is at 5.962177 0.399667 2.456745 ESP Fit Center 4548 is at 6.378933 0.399667 2.456745 ESP Fit Center 4549 is at 6.991404 0.760588 2.348469 ESP Fit Center 4550 is at 6.881431 1.171013 2.348469 ESP Fit Center 4551 is at 6.580979 1.471464 2.348469 ESP Fit Center 4552 is at 6.170555 1.581437 2.348469 ESP Fit Center 4553 is at 5.760131 1.471464 2.348469 ESP Fit Center 4554 is at 5.459680 1.171013 2.348469 ESP Fit Center 4555 is at 5.349707 0.760588 2.348469 ESP Fit Center 4556 is at 5.459680 0.350164 2.348469 ESP Fit Center 4557 is at 5.760131 0.049713 2.348469 ESP Fit Center 4558 is at 6.170555 -0.060260 2.348469 ESP Fit Center 4559 is at 6.580979 0.049713 2.348469 ESP Fit Center 4560 is at 6.881431 0.350164 2.348469 ESP Fit Center 4561 is at 7.370555 0.760588 2.171667 ESP Fit Center 4562 is at 6.378933 1.942358 2.171667 ESP Fit Center 4563 is at 5.962177 1.942358 2.171667 ESP Fit Center 4564 is at 5.570555 1.799819 2.171667 ESP Fit Center 4565 is at 5.251302 1.531934 2.171667 ESP Fit Center 4566 is at 5.042924 1.171013 2.171667 ESP Fit Center 4567 is at 7.298186 0.350164 2.171667 ESP Fit Center 4568 is at 6.065278 2.299682 1.931713 ESP Fit Center 4569 is at 5.653940 2.214205 1.931713 ESP Fit Center 4570 is at 5.280916 2.020920 1.931713 ESP Fit Center 4571 is at 4.973873 1.734162 1.931713 ESP Fit Center 4572 is at 4.755582 1.375198 1.931713 ESP Fit Center 4573 is at 6.063656 2.595985 1.635897 ESP Fit Center 4574 is at 5.643266 2.521858 1.635897 ESP Fit Center 4575 is at 5.251302 2.352782 1.635897 ESP Fit Center 4576 is at 4.908895 2.097870 1.635897 ESP Fit Center 4577 is at 6.065283 2.836382 1.293206 ESP Fit Center 4578 is at 5.649584 2.772699 1.293206 ESP Fit Center 4579 is at 5.255213 2.626640 1.293206 ESP Fit Center 4580 is at 4.898317 2.404185 1.293206 ESP Fit Center 4581 is at 5.849598 2.992895 0.914055 ESP Fit Center 4582 is at 5.432931 2.891813 0.914055 ESP Fit Center 4583 is at 5.042924 2.713703 0.914055 ESP Fit Center 4584 is at 6.064515 3.121747 0.509962 ESP Fit Center 4585 is at 5.644618 3.064868 0.509962 ESP Fit Center 4586 is at 5.241625 2.933928 0.509962 ESP Fit Center 4587 is at 6.170555 3.160588 0.093206 ESP Fit Center 4588 is at 5.753800 3.124127 0.093206 ESP Fit Center 4589 is at 5.349707 3.015851 0.093206 ESP Fit Center 4590 is at 4.970555 2.839049 0.093206 ESP Fit Center 4591 is at 6.064515 3.121747 -0.323549 ESP Fit Center 4592 is at 5.644618 3.064868 -0.323549 ESP Fit Center 4593 is at 5.241625 2.933928 -0.323549 ESP Fit Center 4594 is at 6.277865 3.013296 -0.727642 ESP Fit Center 4595 is at 5.849598 2.992895 -0.727642 ESP Fit Center 4596 is at 5.432931 2.891813 -0.727642 ESP Fit Center 4597 is at 5.042924 2.713703 -0.727642 ESP Fit Center 4598 is at 6.892416 2.709670 -1.106794 ESP Fit Center 4599 is at 6.485292 2.815081 -1.106794 ESP Fit Center 4600 is at 6.065283 2.836382 -1.106794 ESP Fit Center 4601 is at 5.649584 2.772699 -1.106794 ESP Fit Center 4602 is at 5.255213 2.626640 -1.106794 ESP Fit Center 4603 is at 4.898317 2.404185 -1.106794 ESP Fit Center 4604 is at 7.959505 1.184577 -1.449484 ESP Fit Center 4605 is at 7.813505 1.585709 -1.449484 ESP Fit Center 4606 is at 7.578933 1.942358 -1.449484 ESP Fit Center 4607 is at 7.268435 2.235297 -1.449484 ESP Fit Center 4608 is at 6.898751 2.448735 -1.449484 ESP Fit Center 4609 is at 6.489809 2.571164 -1.449484 ESP Fit Center 4610 is at 6.063656 2.595985 -1.449484 ESP Fit Center 4611 is at 5.643266 2.521858 -1.449484 ESP Fit Center 4612 is at 5.251302 2.352782 -1.449484 ESP Fit Center 4613 is at 4.908895 2.097870 -1.449484 ESP Fit Center 4614 is at 4.634505 1.770864 -1.449484 ESP Fit Center 4615 is at 7.656038 1.176801 -1.745300 ESP Fit Center 4616 is at 7.488660 1.562145 -1.745300 ESP Fit Center 4617 is at 7.223523 1.888042 -1.745300 ESP Fit Center 4618 is at 6.880293 2.130320 -1.745300 ESP Fit Center 4619 is at 6.484425 2.271012 -1.745300 ESP Fit Center 4620 is at 6.065278 2.299682 -1.745300 ESP Fit Center 4621 is at 5.653940 2.214205 -1.745300 ESP Fit Center 4622 is at 5.280916 2.020920 -1.745300 ESP Fit Center 4623 is at 4.973873 1.734162 -1.745300 ESP Fit Center 4624 is at 7.298186 1.171013 -1.985255 ESP Fit Center 4625 is at 7.089809 1.531934 -1.985255 ESP Fit Center 4626 is at 6.770555 1.799819 -1.985255 ESP Fit Center 4627 is at 6.378933 1.942358 -1.985255 ESP Fit Center 4628 is at 5.962177 1.942358 -1.985255 ESP Fit Center 4629 is at 5.570555 1.799819 -1.985255 ESP Fit Center 4630 is at 5.251302 1.531934 -1.985255 ESP Fit Center 4631 is at 6.881431 1.171013 -2.162056 ESP Fit Center 4632 is at 6.580979 1.471464 -2.162056 ESP Fit Center 4633 is at 6.170555 1.581437 -2.162056 ESP Fit Center 4634 is at 5.760131 1.471464 -2.162056 ESP Fit Center 4635 is at 5.459680 1.171013 -2.162056 ESP Fit Center 4636 is at 6.587311 0.760588 -2.270332 ESP Fit Center 4637 is at 6.378933 1.121509 -2.270332 ESP Fit Center 4638 is at 5.962177 1.121509 -2.270332 ESP Fit Center 4639 is at 5.753800 0.760588 -2.270332 ESP Fit Center 4640 is at 6.170555 0.760588 -2.306794 ESP Fit Center 4641 is at 7.880206 -0.879850 2.475581 ESP Fit Center 4642 is at 8.296961 -0.879850 2.439119 ESP Fit Center 4643 is at 8.088584 -0.518929 2.439119 ESP Fit Center 4644 is at 7.671828 -0.518929 2.439119 ESP Fit Center 4645 is at 7.463450 -0.879850 2.439119 ESP Fit Center 4646 is at 7.671828 -1.240771 2.439119 ESP Fit Center 4647 is at 8.088584 -1.240771 2.439119 ESP Fit Center 4648 is at 8.701054 -0.879850 2.330843 ESP Fit Center 4649 is at 8.591081 -0.469426 2.330843 ESP Fit Center 4650 is at 8.290630 -0.168975 2.330843 ESP Fit Center 4651 is at 7.880206 -0.059002 2.330843 ESP Fit Center 4652 is at 7.469782 -0.168975 2.330843 ESP Fit Center 4653 is at 7.169330 -0.469426 2.330843 ESP Fit Center 4654 is at 7.059357 -0.879850 2.330843 ESP Fit Center 4655 is at 7.169330 -1.290274 2.330843 ESP Fit Center 4656 is at 7.469782 -1.590726 2.330843 ESP Fit Center 4657 is at 7.880206 -1.700699 2.330843 ESP Fit Center 4658 is at 8.290630 -1.590726 2.330843 ESP Fit Center 4659 is at 8.591081 -1.290274 2.330843 ESP Fit Center 4660 is at 9.080206 -0.879850 2.154042 ESP Fit Center 4661 is at 9.007837 -0.469426 2.154042 ESP Fit Center 4662 is at 8.480206 0.159380 2.154042 ESP Fit Center 4663 is at 8.088584 0.301919 2.154042 ESP Fit Center 4664 is at 7.671828 0.301919 2.154042 ESP Fit Center 4665 is at 7.280206 0.159380 2.154042 ESP Fit Center 4666 is at 6.752575 -1.290274 2.154042 ESP Fit Center 4667 is at 6.960952 -1.651195 2.154042 ESP Fit Center 4668 is at 7.280206 -1.919081 2.154042 ESP Fit Center 4669 is at 7.671828 -2.061620 2.154042 ESP Fit Center 4670 is at 8.088584 -2.061620 2.154042 ESP Fit Center 4671 is at 8.480206 -1.919081 2.154042 ESP Fit Center 4672 is at 8.799459 -1.651195 2.154042 ESP Fit Center 4673 is at 9.007837 -1.290274 2.154042 ESP Fit Center 4674 is at 9.422896 -0.879850 1.914087 ESP Fit Center 4675 is at 7.774929 0.659244 1.914087 ESP Fit Center 4676 is at 6.683524 -1.853423 1.914087 ESP Fit Center 4677 is at 6.990567 -2.140182 1.914087 ESP Fit Center 4678 is at 7.363590 -2.333467 1.914087 ESP Fit Center 4679 is at 7.774929 -2.418944 1.914087 ESP Fit Center 4680 is at 8.194075 -2.390274 1.914087 ESP Fit Center 4681 is at 8.589944 -2.249582 1.914087 ESP Fit Center 4682 is at 8.933174 -2.007304 1.914087 ESP Fit Center 4683 is at 9.198310 -1.681407 1.914087 ESP Fit Center 4684 is at 9.365689 -1.296063 1.914087 ESP Fit Center 4685 is at 9.718712 -0.879850 1.618271 ESP Fit Center 4686 is at 6.618546 -2.217132 1.618271 ESP Fit Center 4687 is at 6.960952 -2.472044 1.618271 ESP Fit Center 4688 is at 7.352916 -2.641120 1.618271 ESP Fit Center 4689 is at 7.773306 -2.715246 1.618271 ESP Fit Center 4690 is at 8.199459 -2.690426 1.618271 ESP Fit Center 4691 is at 8.608401 -2.567997 1.618271 ESP Fit Center 4692 is at 8.978086 -2.354559 1.618271 ESP Fit Center 4693 is at 9.288584 -2.061620 1.618271 ESP Fit Center 4694 is at 9.523155 -1.704971 1.618271 ESP Fit Center 4695 is at 9.669155 -1.303839 1.618271 ESP Fit Center 4696 is at 7.359234 -2.891961 1.275581 ESP Fit Center 4697 is at 7.774933 -2.955644 1.275581 ESP Fit Center 4698 is at 8.194943 -2.934343 1.275581 ESP Fit Center 4699 is at 8.602066 -2.828931 1.275581 ESP Fit Center 4700 is at 8.979637 -2.643724 1.275581 ESP Fit Center 4701 is at 9.312197 -2.386304 1.275581 ESP Fit Center 4702 is at 9.586131 -2.067209 1.275581 ESP Fit Center 4703 is at 9.790224 -1.699504 1.275581 ESP Fit Center 4704 is at 9.916121 -1.298241 1.275581 ESP Fit Center 4705 is at 7.559249 -3.112157 0.896429 ESP Fit Center 4706 is at 7.987516 -3.132558 0.896429 ESP Fit Center 4707 is at 8.411904 -3.071540 0.896429 ESP Fit Center 4708 is at 8.817076 -2.931309 0.896429 ESP Fit Center 4709 is at 9.188386 -2.716933 0.896429 ESP Fit Center 4710 is at 9.512416 -2.436159 0.896429 ESP Fit Center 4711 is at 9.777453 -2.099137 0.896429 ESP Fit Center 4712 is at 9.973919 -1.718047 0.896429 ESP Fit Center 4713 is at 10.094713 -1.306661 0.896429 ESP Fit Center 4714 is at 7.774166 -3.241009 0.492336 ESP Fit Center 4715 is at 8.197471 -3.221998 0.492336 ESP Fit Center 4716 is at 8.610579 -3.127709 0.492336 ESP Fit Center 4717 is at 9.000213 -2.961172 0.492336 ESP Fit Center 4718 is at 9.353848 -2.727739 0.492336 ESP Fit Center 4719 is at 9.660119 -2.434914 0.492336 ESP Fit Center 4720 is at 9.909183 -2.092108 0.492336 ESP Fit Center 4721 is at 10.093033 -1.710338 0.492336 ESP Fit Center 4722 is at 10.205761 -1.301876 0.492336 ESP Fit Center 4723 is at 9.958667 -2.079850 0.075581 ESP Fit Center 4724 is at 10.135468 -1.700699 0.075581 ESP Fit Center 4725 is at 10.243744 -1.296606 0.075581 ESP Fit Center 4726 is at 10.243744 -0.879850 -0.341175 ESP Fit Center 4727 is at 10.093033 -1.710338 -0.341175 ESP Fit Center 4728 is at 10.205761 -1.301876 -0.341175 ESP Fit Center 4729 is at 10.135468 -0.879850 -0.745268 ESP Fit Center 4730 is at 9.958667 -0.879850 -1.124419 ESP Fit Center 4731 is at 9.916121 -0.461459 -1.124419 ESP Fit Center 4732 is at 9.669155 -0.455861 -1.467110 ESP Fit Center 4733 is at 9.523155 -0.054730 -1.467110 ESP Fit Center 4734 is at 9.288584 0.301919 -1.467110 ESP Fit Center 4735 is at 8.978086 0.594859 -1.467110 ESP Fit Center 4736 is at 8.608401 0.808296 -1.467110 ESP Fit Center 4737 is at 8.199459 0.930725 -1.467110 ESP Fit Center 4738 is at 9.365689 -0.463637 -1.762926 ESP Fit Center 4739 is at 9.198310 -0.078293 -1.762926 ESP Fit Center 4740 is at 8.933174 0.247603 -1.762926 ESP Fit Center 4741 is at 8.589944 0.489882 -1.762926 ESP Fit Center 4742 is at 8.194075 0.630573 -1.762926 ESP Fit Center 4743 is at 9.007837 -0.469426 -2.002880 ESP Fit Center 4744 is at 8.799459 -0.108505 -2.002880 ESP Fit Center 4745 is at 8.480206 0.159380 -2.002880 ESP Fit Center 4746 is at 8.088584 0.301919 -2.002880 ESP Fit Center 4747 is at 8.591081 -0.469426 -2.179682 ESP Fit Center 4748 is at 8.290630 -0.168975 -2.179682 ESP Fit Center 4749 is at 7.880206 -0.059002 -2.179682 ESP Fit Center 4750 is at 8.088584 -0.518929 -2.287958 ESP Fit Center 4751 is at 7.671828 -0.518929 -2.287958 ESP Fit Center 4752 is at 7.342395 1.389337 2.197949 ESP Fit Center 4753 is at 7.128775 1.759338 2.197949 ESP Fit Center 4754 is at 7.748212 1.389337 2.055948 ESP Fit Center 4755 is at 7.636603 1.805865 2.055948 ESP Fit Center 4756 is at 7.331683 2.110785 2.055948 ESP Fit Center 4757 is at 6.915155 2.222394 2.055948 ESP Fit Center 4758 is at 6.498627 2.110785 2.055948 ESP Fit Center 4759 is at 7.636603 0.972808 2.055948 ESP Fit Center 4760 is at 8.112255 1.389337 1.827204 ESP Fit Center 4761 is at 8.040061 1.798769 1.827204 ESP Fit Center 4762 is at 7.832187 2.158818 1.827204 ESP Fit Center 4763 is at 7.513705 2.426056 1.827204 ESP Fit Center 4764 is at 7.123029 2.568251 1.827204 ESP Fit Center 4765 is at 6.707281 2.568251 1.827204 ESP Fit Center 4766 is at 6.316605 2.426056 1.827204 ESP Fit Center 4767 is at 8.040061 0.979904 1.827204 ESP Fit Center 4768 is at 8.416271 1.389337 1.523188 ESP Fit Center 4769 is at 8.355466 1.812250 1.523188 ESP Fit Center 4770 is at 8.177974 2.200902 1.523188 ESP Fit Center 4771 is at 7.898177 2.523805 1.523188 ESP Fit Center 4772 is at 7.538741 2.754800 1.523188 ESP Fit Center 4773 is at 7.128786 2.875174 1.523188 ESP Fit Center 4774 is at 6.701524 2.875174 1.523188 ESP Fit Center 4775 is at 6.291569 2.754800 1.523188 ESP Fit Center 4776 is at 8.594749 1.803319 1.159144 ESP Fit Center 4777 is at 8.446870 2.193243 1.159144 ESP Fit Center 4778 is at 8.209974 2.536446 1.159144 ESP Fit Center 4779 is at 7.897828 2.812984 1.159144 ESP Fit Center 4780 is at 7.528572 3.006784 1.159144 ESP Fit Center 4781 is at 7.123667 3.106584 1.159144 ESP Fit Center 4782 is at 6.706643 3.106584 1.159144 ESP Fit Center 4783 is at 6.301738 3.006784 1.159144 ESP Fit Center 4784 is at 8.740085 1.805865 0.753328 ESP Fit Center 4785 is at 8.601644 2.201507 0.753328 ESP Fit Center 4786 is at 8.378635 2.556423 0.753328 ESP Fit Center 4787 is at 8.082242 2.852817 0.753328 ESP Fit Center 4788 is at 7.727325 3.075826 0.753328 ESP Fit Center 4789 is at 7.331683 3.214267 0.753328 ESP Fit Center 4790 is at 6.915155 3.261198 0.753328 ESP Fit Center 4791 is at 6.498627 3.214267 0.753328 ESP Fit Center 4792 is at 6.102985 3.075826 0.753328 ESP Fit Center 4793 is at 8.790266 1.802080 0.326087 ESP Fit Center 4794 is at 8.657700 2.195524 0.326087 ESP Fit Center 4795 is at 8.443654 2.551271 0.326087 ESP Fit Center 4796 is at 8.158137 2.852688 0.326087 ESP Fit Center 4797 is at 7.814499 3.085680 0.326087 ESP Fit Center 4798 is at 7.428809 3.239353 0.326087 ESP Fit Center 4799 is at 7.019102 3.306521 0.326087 ESP Fit Center 4800 is at 6.604534 3.284044 0.326087 ESP Fit Center 4801 is at 6.204490 3.172972 0.326087 ESP Fit Center 4802 is at 8.740085 1.805865 -0.101153 ESP Fit Center 4803 is at 8.601644 2.201507 -0.101153 ESP Fit Center 4804 is at 8.378635 2.556423 -0.101153 ESP Fit Center 4805 is at 8.082242 2.852817 -0.101153 ESP Fit Center 4806 is at 7.727325 3.075826 -0.101153 ESP Fit Center 4807 is at 7.331683 3.214267 -0.101153 ESP Fit Center 4808 is at 6.915155 3.261198 -0.101153 ESP Fit Center 4809 is at 6.498627 3.214267 -0.101153 ESP Fit Center 4810 is at 8.594749 1.803319 -0.506969 ESP Fit Center 4811 is at 8.446870 2.193243 -0.506969 ESP Fit Center 4812 is at 8.209974 2.536446 -0.506969 ESP Fit Center 4813 is at 7.897828 2.812984 -0.506969 ESP Fit Center 4814 is at 7.528572 3.006784 -0.506969 ESP Fit Center 4815 is at 7.123667 3.106584 -0.506969 ESP Fit Center 4816 is at 6.706643 3.106584 -0.506969 ESP Fit Center 4817 is at 8.416271 1.389337 -0.871013 ESP Fit Center 4818 is at 8.355466 1.812250 -0.871013 ESP Fit Center 4819 is at 8.177974 2.200902 -0.871013 ESP Fit Center 4820 is at 7.898177 2.523805 -0.871013 ESP Fit Center 4821 is at 7.538741 2.754800 -0.871013 ESP Fit Center 4822 is at 7.128786 2.875174 -0.871013 ESP Fit Center 4823 is at 8.112255 1.389337 -1.175029 ESP Fit Center 4824 is at 8.040061 1.798769 -1.175029 ESP Fit Center 4825 is at 7.832187 2.158818 -1.175029 ESP Fit Center 4826 is at 7.513705 2.426056 -1.175029 ESP Fit Center 4827 is at 7.123029 2.568251 -1.175029 ESP Fit Center 4828 is at 8.404590 -3.253467 0.226271 ESP Fit Center 4829 is at 8.809495 -3.153667 0.226271 ESP Fit Center 4830 is at 9.178751 -2.959866 0.226271 ESP Fit Center 4831 is at 9.490897 -2.683329 0.226271 ESP Fit Center 4832 is at 7.779550 -3.361149 -0.179546 ESP Fit Center 4833 is at 8.196078 -3.408081 -0.179546 ESP Fit Center 4834 is at 8.612606 -3.361149 -0.179546 ESP Fit Center 4835 is at 9.008248 -3.222708 -0.179546 ESP Fit Center 4836 is at 9.363165 -2.999700 -0.179546 ESP Fit Center 4837 is at 9.659558 -2.703306 -0.179546 ESP Fit Center 4838 is at 9.882567 -2.348390 -0.179546 ESP Fit Center 4839 is at 10.021008 -1.952748 -0.179546 ESP Fit Center 4840 is at 10.116078 -1.536219 -0.606786 ESP Fit Center 4841 is at 7.885457 -3.430926 -0.606786 ESP Fit Center 4842 is at 8.300025 -3.453404 -0.606786 ESP Fit Center 4843 is at 8.709732 -3.386235 -0.606786 ESP Fit Center 4844 is at 9.095422 -3.232562 -0.606786 ESP Fit Center 4845 is at 9.439060 -2.999570 -0.606786 ESP Fit Center 4846 is at 9.724577 -2.698154 -0.606786 ESP Fit Center 4847 is at 9.938623 -2.342406 -0.606786 ESP Fit Center 4848 is at 10.071189 -1.948963 -0.606786 ESP Fit Center 4849 is at 10.067940 -1.536219 -1.034026 ESP Fit Center 4850 is at 10.021008 -1.119691 -1.034026 ESP Fit Center 4851 is at 7.779550 -3.361149 -1.034026 ESP Fit Center 4852 is at 8.196078 -3.408081 -1.034026 ESP Fit Center 4853 is at 8.612606 -3.361149 -1.034026 ESP Fit Center 4854 is at 9.008248 -3.222708 -1.034026 ESP Fit Center 4855 is at 9.363165 -2.999700 -1.034026 ESP Fit Center 4856 is at 9.659558 -2.703306 -1.034026 ESP Fit Center 4857 is at 9.882567 -2.348390 -1.034026 ESP Fit Center 4858 is at 10.021008 -1.952748 -1.034026 ESP Fit Center 4859 is at 9.925938 -1.536219 -1.439843 ESP Fit Center 4860 is at 9.875672 -1.122237 -1.439843 ESP Fit Center 4861 is at 7.582661 -3.153667 -1.439843 ESP Fit Center 4862 is at 7.987566 -3.253467 -1.439843 ESP Fit Center 4863 is at 8.404590 -3.253467 -1.439843 ESP Fit Center 4864 is at 8.809495 -3.153667 -1.439843 ESP Fit Center 4865 is at 9.178751 -2.959866 -1.439843 ESP Fit Center 4866 is at 9.490897 -2.683329 -1.439843 ESP Fit Center 4867 is at 9.727793 -2.340125 -1.439843 ESP Fit Center 4868 is at 9.875672 -1.950202 -1.439843 ESP Fit Center 4869 is at 9.697194 -1.536219 -1.803886 ESP Fit Center 4870 is at 9.636389 -1.113306 -1.803886 ESP Fit Center 4871 is at 9.458898 -0.724655 -1.803886 ESP Fit Center 4872 is at 7.572492 -2.901683 -1.803886 ESP Fit Center 4873 is at 7.982447 -3.022057 -1.803886 ESP Fit Center 4874 is at 8.409709 -3.022057 -1.803886 ESP Fit Center 4875 is at 8.819664 -2.901683 -1.803886 ESP Fit Center 4876 is at 9.179100 -2.670687 -1.803886 ESP Fit Center 4877 is at 9.458898 -2.347784 -1.803886 ESP Fit Center 4878 is at 9.636389 -1.959133 -1.803886 ESP Fit Center 4879 is at 9.393178 -1.536219 -2.107902 ESP Fit Center 4880 is at 9.320984 -1.126787 -2.107902 ESP Fit Center 4881 is at 9.113110 -0.766738 -2.107902 ESP Fit Center 4882 is at 7.597528 -2.572939 -2.107902 ESP Fit Center 4883 is at 7.988204 -2.715133 -2.107902 ESP Fit Center 4884 is at 8.403952 -2.715133 -2.107902 ESP Fit Center 4885 is at 8.794628 -2.572939 -2.107902 ESP Fit Center 4886 is at 9.113110 -2.305701 -2.107902 ESP Fit Center 4887 is at 9.320984 -1.945652 -2.107902 ESP Fit Center 4888 is at 9.029135 -1.536219 -2.336646 ESP Fit Center 4889 is at 8.917526 -1.119691 -2.336646 ESP Fit Center 4890 is at 8.612606 -0.814771 -2.336646 ESP Fit Center 4891 is at 8.196078 -0.703163 -2.336646 ESP Fit Center 4892 is at 7.779550 -0.814771 -2.336646 ESP Fit Center 4893 is at 7.474630 -1.119691 -2.336646 ESP Fit Center 4894 is at 7.363021 -1.536219 -2.336646 ESP Fit Center 4895 is at 7.474630 -1.952748 -2.336646 ESP Fit Center 4896 is at 7.779550 -2.257668 -2.336646 ESP Fit Center 4897 is at 8.196078 -2.369276 -2.336646 ESP Fit Center 4898 is at 8.612606 -2.257668 -2.336646 ESP Fit Center 4899 is at 8.917526 -1.952748 -2.336646 ESP Fit Center 4900 is at 8.623318 -1.536219 -2.478648 ESP Fit Center 4901 is at 8.409698 -1.166218 -2.478648 ESP Fit Center 4902 is at 7.982458 -1.166218 -2.478648 ESP Fit Center 4903 is at 7.768838 -1.536219 -2.478648 ESP Fit Center 4904 is at 7.982458 -1.906220 -2.478648 ESP Fit Center 4905 is at 8.409698 -1.906220 -2.478648 ESP Fit Center 4906 is at 8.196078 -1.536219 -2.526786 ESP Fit Center 4907 is at 8.984518 -0.170236 2.124905 ESP Fit Center 4908 is at 8.770898 0.199765 2.124905 ESP Fit Center 4909 is at 9.390335 -0.170236 1.982903 ESP Fit Center 4910 is at 9.278726 0.246293 1.982903 ESP Fit Center 4911 is at 8.973806 0.551213 1.982903 ESP Fit Center 4912 is at 8.557278 0.662821 1.982903 ESP Fit Center 4913 is at 9.754378 -0.170236 1.754159 ESP Fit Center 4914 is at 9.682184 0.239197 1.754159 ESP Fit Center 4915 is at 9.474310 0.599246 1.754159 ESP Fit Center 4916 is at 9.155828 0.866484 1.754159 ESP Fit Center 4917 is at 8.765152 1.008678 1.754159 ESP Fit Center 4918 is at 8.349404 1.008678 1.754159 ESP Fit Center 4919 is at 9.682184 -0.579668 1.754159 ESP Fit Center 4920 is at 10.058394 -0.170236 1.450143 ESP Fit Center 4921 is at 9.997589 0.252678 1.450143 ESP Fit Center 4922 is at 9.820097 0.641329 1.450143 ESP Fit Center 4923 is at 9.540300 0.964232 1.450143 ESP Fit Center 4924 is at 9.180864 1.195228 1.450143 ESP Fit Center 4925 is at 8.770909 1.315602 1.450143 ESP Fit Center 4926 is at 9.997589 -0.593149 1.450143 ESP Fit Center 4927 is at 10.287138 -0.170236 1.086100 ESP Fit Center 4928 is at 10.236872 0.243747 1.086100 ESP Fit Center 4929 is at 10.088993 0.633670 1.086100 ESP Fit Center 4930 is at 9.852097 0.976874 1.086100 ESP Fit Center 4931 is at 9.539951 1.253411 1.086100 ESP Fit Center 4932 is at 9.170695 1.447212 1.086100 ESP Fit Center 4933 is at 8.765790 1.547012 1.086100 ESP Fit Center 4934 is at 10.088993 -0.974142 1.086100 ESP Fit Center 4935 is at 10.236872 -0.584218 1.086100 ESP Fit Center 4936 is at 10.429140 -0.170236 0.680283 ESP Fit Center 4937 is at 10.382208 0.246293 0.680283 ESP Fit Center 4938 is at 10.243767 0.641935 0.680283 ESP Fit Center 4939 is at 10.020758 0.996851 0.680283 ESP Fit Center 4940 is at 9.724365 1.293245 0.680283 ESP Fit Center 4941 is at 9.369448 1.516253 0.680283 ESP Fit Center 4942 is at 8.973806 1.654694 0.680283 ESP Fit Center 4943 is at 10.243767 -0.982406 0.680283 ESP Fit Center 4944 is at 10.382208 -0.586764 0.680283 ESP Fit Center 4945 is at 10.477278 -0.170236 0.253043 ESP Fit Center 4946 is at 10.432389 0.242508 0.253043 ESP Fit Center 4947 is at 10.299823 0.635951 0.253043 ESP Fit Center 4948 is at 10.085777 0.991699 0.253043 ESP Fit Center 4949 is at 9.800260 1.293115 0.253043 ESP Fit Center 4950 is at 9.456622 1.526107 0.253043 ESP Fit Center 4951 is at 9.070932 1.679780 0.253043 ESP Fit Center 4952 is at 10.299823 -0.976423 0.253043 ESP Fit Center 4953 is at 10.432389 -0.582979 0.253043 ESP Fit Center 4954 is at 10.429140 -0.170236 -0.174197 ESP Fit Center 4955 is at 10.382208 0.246293 -0.174197 ESP Fit Center 4956 is at 10.243767 0.641935 -0.174197 ESP Fit Center 4957 is at 10.020758 0.996851 -0.174197 ESP Fit Center 4958 is at 9.724365 1.293245 -0.174197 ESP Fit Center 4959 is at 9.369448 1.516253 -0.174197 ESP Fit Center 4960 is at 8.973806 1.654694 -0.174197 ESP Fit Center 4961 is at 10.382208 -0.586764 -0.174197 ESP Fit Center 4962 is at 10.287138 -0.170236 -0.580014 ESP Fit Center 4963 is at 10.236872 0.243747 -0.580014 ESP Fit Center 4964 is at 10.088993 0.633670 -0.580014 ESP Fit Center 4965 is at 9.852097 0.976874 -0.580014 ESP Fit Center 4966 is at 9.539951 1.253411 -0.580014 ESP Fit Center 4967 is at 9.170695 1.447212 -0.580014 ESP Fit Center 4968 is at 8.765790 1.547012 -0.580014 ESP Fit Center 4969 is at 10.236872 -0.584218 -0.580014 ESP Fit Center 4970 is at 10.058394 -0.170236 -0.944057 ESP Fit Center 4971 is at 9.997589 0.252678 -0.944057 ESP Fit Center 4972 is at 9.820097 0.641329 -0.944057 ESP Fit Center 4973 is at 9.540300 0.964232 -0.944057 ESP Fit Center 4974 is at 9.180864 1.195228 -0.944057 ESP Fit Center 4975 is at 8.770909 1.315602 -0.944057 ESP Fit Center 4976 is at 9.754378 -0.170236 -1.248074 ESP Fit Center 4977 is at 9.682184 0.239197 -1.248074 ESP Fit Center 4978 is at 9.474310 0.599246 -1.248074 ESP Fit Center 4979 is at 9.155828 0.866484 -1.248074 ESP Fit Center 4980 is at 8.765152 1.008678 -1.248074 ESP Fit Center 4981 is at -8.450414 -1.164176 -0.693751 ESP Fit Center 4982 is at -8.447007 -0.762757 -1.105724 ESP Fit Center 4983 is at -8.342896 -1.173883 -1.105724 ESP Fit Center 4984 is at -5.120666 -1.714502 -2.455724 ESP Fit Center 4985 is at -6.339535 0.355513 3.730899 ESP Fit Center 4986 is at -6.761908 0.355513 3.730899 ESP Fit Center 4987 is at -6.973094 -0.010273 3.730899 ESP Fit Center 4988 is at -5.828157 0.406900 3.631993 ESP Fit Center 4989 is at -6.133548 0.712292 3.631993 ESP Fit Center 4990 is at -6.550721 0.824073 3.631993 ESP Fit Center 4991 is at -6.967894 0.712292 3.631993 ESP Fit Center 4992 is at -7.273286 0.406900 3.631993 ESP Fit Center 4993 is at -7.385067 -0.010273 3.631993 ESP Fit Center 4994 is at -5.398870 0.408967 3.469858 ESP Fit Center 4995 is at -7.163609 1.051279 3.469858 ESP Fit Center 4996 is at -7.489719 0.777640 3.469858 ESP Fit Center 4997 is at -7.702572 0.408967 3.469858 ESP Fit Center 4998 is at -7.776496 -0.010273 3.469858 ESP Fit Center 4999 is at -7.702572 -0.429512 3.469858 ESP Fit Center 5000 is at -5.017778 0.400478 3.248486 ESP Fit Center 5001 is at -7.344231 1.364127 3.248486 ESP Fit Center 5002 is at -7.672914 1.111920 3.248486 ESP Fit Center 5003 is at -7.925121 0.783237 3.248486 ESP Fit Center 5004 is at -8.083665 0.400478 3.248486 ESP Fit Center 5005 is at -8.137742 -0.010273 3.248486 ESP Fit Center 5006 is at -8.083665 -0.421024 3.248486 ESP Fit Center 5007 is at -7.925121 -0.803783 3.248486 ESP Fit Center 5008 is at -4.689400 0.414562 2.973329 ESP Fit Center 5009 is at -7.741081 1.482391 2.973329 ESP Fit Center 5010 is at -8.043385 1.180087 2.973329 ESP Fit Center 5011 is at -8.270841 0.818093 2.973329 ESP Fit Center 5012 is at -8.412042 0.414562 2.973329 ESP Fit Center 5013 is at -8.459910 -0.010273 2.973329 ESP Fit Center 5014 is at -8.412042 -0.435107 2.973329 ESP Fit Center 5015 is at -8.270841 -0.838639 2.973329 ESP Fit Center 5016 is at -8.043385 -1.200632 2.973329 ESP Fit Center 5017 is at -4.366375 -0.010273 2.651161 ESP Fit Center 5018 is at -4.405849 0.403117 2.651161 ESP Fit Center 5019 is at -7.981164 1.640546 2.651161 ESP Fit Center 5020 is at -8.267733 1.340000 2.651161 ESP Fit Center 5021 is at -8.267733 -1.360546 2.651161 ESP Fit Center 5022 is at -8.097087 1.832614 2.289915 ESP Fit Center 5023 is at -8.393608 1.536093 2.289915 ESP Fit Center 5024 is at -8.393608 -1.556638 2.289915 ESP Fit Center 5025 is at -8.097087 -1.853159 2.289915 ESP Fit Center 5026 is at -8.289881 1.878958 1.898486 ESP Fit Center 5027 is at -8.289881 -1.899503 1.898486 ESP Fit Center 5028 is at -7.955204 -2.159993 1.898486 ESP Fit Center 5029 is at -8.118203 2.147180 1.486514 ESP Fit Center 5030 is at -8.118203 -2.167726 1.486514 ESP Fit Center 5031 is at -7.761404 -2.386372 1.486514 ESP Fit Center 5032 is at -8.018354 2.256014 1.064141 ESP Fit Center 5033 is at -8.347101 -2.025967 1.064141 ESP Fit Center 5034 is at -8.018354 -2.276559 1.064141 ESP Fit Center 5035 is at -7.655207 -2.474033 1.064141 ESP Fit Center 5036 is at -7.266171 -2.613757 1.064141 ESP Fit Center 5037 is at -7.761404 2.365826 0.641767 ESP Fit Center 5038 is at -8.118203 2.147180 0.641767 ESP Fit Center 5039 is at -8.118203 -2.167726 0.641767 ESP Fit Center 5040 is at -7.761404 -2.386372 0.641767 ESP Fit Center 5041 is at -7.582216 2.341298 0.229795 ESP Fit Center 5042 is at -7.955204 2.139447 0.229795 ESP Fit Center 5043 is at -6.382585 2.760137 0.200735 ESP Fit Center 5044 is at -6.804524 2.695498 0.200735 ESP Fit Center 5045 is at -7.204814 2.547247 0.200735 ESP Fit Center 5046 is at -6.062800 2.951090 -0.165302 ESP Fit Center 5047 is at -6.488665 2.951090 -0.165302 ESP Fit Center 5048 is at -6.907278 2.872837 -0.165302 ESP Fit Center 5049 is at -7.304384 2.718997 -0.165302 ESP Fit Center 5050 is at -7.666462 2.494809 -0.165302 ESP Fit Center 5051 is at -7.981179 2.207906 -0.165302 ESP Fit Center 5052 is at -8.237820 1.868058 -0.165302 ESP Fit Center 5053 is at -6.275732 3.096074 -0.558951 ESP Fit Center 5054 is at -6.699935 3.058961 -0.558951 ESP Fit Center 5055 is at -7.111249 2.948750 -0.558951 ESP Fit Center 5056 is at -7.497177 2.768789 -0.558951 ESP Fit Center 5057 is at -7.845991 2.524547 -0.558951 ESP Fit Center 5058 is at -8.147094 2.223444 -0.558951 ESP Fit Center 5059 is at -8.391336 1.874630 -0.558951 ESP Fit Center 5060 is at -8.571297 1.488702 -0.558951 ESP Fit Center 5061 is at -5.746634 3.108211 -0.969475 ESP Fit Center 5062 is at -6.169146 3.162315 -0.969475 ESP Fit Center 5063 is at -6.594724 3.144237 -0.969475 ESP Fit Center 5064 is at -7.011125 3.054496 -0.969475 ESP Fit Center 5065 is at -7.406371 2.895673 -0.969475 ESP Fit Center 5066 is at -7.769090 2.672338 -0.969475 ESP Fit Center 5067 is at -8.088848 2.390916 -0.969475 ESP Fit Center 5068 is at -8.356446 2.059502 -0.969475 ESP Fit Center 5069 is at -8.564185 1.687631 -0.969475 ESP Fit Center 5070 is at -8.706090 1.286001 -0.969475 ESP Fit Center 5071 is at -8.778078 0.866166 -0.969475 ESP Fit Center 5072 is at -8.778078 0.440204 -0.969475 ESP Fit Center 5073 is at -8.706090 0.020369 -0.969475 ESP Fit Center 5074 is at -8.564185 -0.381261 -0.969475 ESP Fit Center 5075 is at -5.746634 3.108211 -1.385675 ESP Fit Center 5076 is at -6.169146 3.162315 -1.385675 ESP Fit Center 5077 is at -6.594724 3.144237 -1.385675 ESP Fit Center 5078 is at -7.011125 3.054496 -1.385675 ESP Fit Center 5079 is at -7.406371 2.895673 -1.385675 ESP Fit Center 5080 is at -7.769090 2.672338 -1.385675 ESP Fit Center 5081 is at -8.088848 2.390916 -1.385675 ESP Fit Center 5082 is at -8.356446 2.059502 -1.385675 ESP Fit Center 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Center 5300 is at -1.976510 1.420553 -2.583822 ESP Fit Center 5301 is at -2.393683 1.532334 -2.583822 ESP Fit Center 5302 is at -2.393683 -0.136358 -2.583822 ESP Fit Center 5303 is at -1.976510 -0.024576 -2.583822 ESP Fit Center 5304 is at -1.671119 0.280815 -2.583822 ESP Fit Center 5305 is at -1.971310 0.697988 -2.682728 ESP Fit Center 5306 is at -2.182497 1.063774 -2.682728 ESP Fit Center 5307 is at -2.604870 1.063774 -2.682728 ESP Fit Center 5308 is at -2.604870 0.332203 -2.682728 ESP Fit Center 5309 is at -2.182497 0.332203 -2.682728 ESP Fit Center 5310 is at -2.393683 0.697988 -2.715970 ESP Fit Center 5311 is at -3.713939 0.737956 2.537090 ESP Fit Center 5312 is at -3.502752 1.103742 2.503848 ESP Fit Center 5313 is at -3.925125 1.103742 2.503848 ESP Fit Center 5314 is at -4.136312 0.737956 2.503848 ESP Fit Center 5315 is at -3.925125 0.372170 2.503848 ESP Fit Center 5316 is at -3.502752 0.372170 2.503848 ESP Fit Center 5317 is at -3.713939 1.572302 2.404942 ESP Fit Center 5318 is 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ESP Fit Center 5355 is at -4.237325 -0.051031 2.490291 ESP Fit Center 5356 is at -3.222737 -0.416817 -2.582185 ESP Fit Center 5357 is at -5.061399 -1.478369 -2.582185 ESP Fit Center 5358 is at -4.661365 -1.623969 -2.582185 ESP Fit Center 5359 is at -3.296660 -0.836056 -2.582185 ESP Fit Center 5360 is at -3.614166 -0.416817 -2.744320 ESP Fit Center 5361 is at -4.448511 -1.251163 -2.744320 ESP Fit Center 5362 is at -4.031339 -1.139382 -2.744320 ESP Fit Center 5363 is at -3.725947 -0.833990 -2.744320 ESP Fit Center 5364 is at -4.026138 -0.416817 -2.843226 ESP Fit Center 5365 is at -4.237325 -0.782603 -2.843226 ESP Fit Center 5366 is at -3.849393 -1.664124 2.717892 ESP Fit Center 5367 is at -3.427020 -1.664124 2.684650 ESP Fit Center 5368 is at -3.638207 -1.298338 2.684650 ESP Fit Center 5369 is at -4.060580 -1.298338 2.684650 ESP Fit Center 5370 is at -4.271766 -1.664124 2.684650 ESP Fit Center 5371 is at -4.060580 -2.029909 2.684650 ESP Fit Center 5372 is at -3.638207 -2.029909 2.684650 ESP Fit Center 5373 is at -3.432220 -0.941559 2.585744 ESP Fit Center 5374 is at -3.849393 -0.829778 2.585744 ESP Fit Center 5375 is at -4.266566 -0.941559 2.585744 ESP Fit Center 5376 is at -4.571958 -2.081296 2.585744 ESP Fit Center 5377 is at -4.266566 -2.386688 2.585744 ESP Fit Center 5378 is at -3.849393 -2.498469 2.585744 ESP Fit Center 5379 is at -3.432220 -2.386688 2.585744 ESP Fit Center 5380 is at -3.636540 -0.456971 2.423609 ESP Fit Center 5381 is at -3.636540 -2.871276 2.423609 ESP Fit Center 5382 is at -3.438642 -3.197067 -2.166454 ESP Fit Center 5383 is at -3.055883 -3.038523 -2.166454 ESP Fit Center 5384 is at -5.001245 -2.083363 -2.387826 ESP Fit Center 5385 is at -4.062247 -2.871276 -2.387826 ESP Fit Center 5386 is at -3.636540 -2.871276 -2.387826 ESP Fit Center 5387 is at -3.236506 -2.725675 -2.387826 ESP Fit Center 5388 is at -3.015048 -1.664124 -2.549961 ESP Fit Center 5389 is at -3.126829 -1.246951 -2.549961 ESP Fit Center 5390 is at -4.571958 -2.081296 -2.549961 ESP Fit Center 5391 is at -4.266566 -2.386688 -2.549961 ESP Fit Center 5392 is at -3.849393 -2.498469 -2.549961 ESP Fit Center 5393 is at -3.432220 -2.386688 -2.549961 ESP Fit Center 5394 is at -3.126829 -2.081296 -2.549961 ESP Fit Center 5395 is at -3.427020 -1.664124 -2.648867 ESP Fit Center 5396 is at -3.638207 -1.298338 -2.648867 ESP Fit Center 5397 is at -4.271766 -1.664124 -2.648867 ESP Fit Center 5398 is at -4.060580 -2.029909 -2.648867 ESP Fit Center 5399 is at -3.638207 -2.029909 -2.648867 ESP Fit Center 5400 is at -3.849393 -1.664124 -2.682108 ESP Fit Center 5401 is at -7.464404 -2.618853 0.594220 ESP Fit Center 5402 is at -7.129919 -2.867868 0.594220 ESP Fit Center 5403 is at -8.054985 -2.124184 0.220784 ESP Fit Center 5404 is at -7.846390 -2.485481 0.220784 ESP Fit Center 5405 is at -7.567235 -2.795514 0.220784 ESP Fit Center 5406 is at -7.229722 -3.040732 0.220784 ESP Fit Center 5407 is at -8.309722 -1.725807 -0.184417 ESP Fit Center 5408 is at -8.189167 -2.123222 -0.184417 ESP Fit Center 5409 is at -7.993397 -2.489482 -0.184417 ESP Fit Center 5410 is at -7.729935 -2.810512 -0.184417 ESP Fit Center 5411 is at -7.408905 -3.073974 -0.184417 ESP Fit Center 5412 is at -7.042645 -3.269744 -0.184417 ESP Fit Center 5413 is at -8.382151 -1.517830 -0.605812 ESP Fit Center 5414 is at -8.304437 -1.921051 -0.605812 ESP Fit Center 5415 is at -8.151816 -2.302278 -0.605812 ESP Fit Center 5416 is at -7.929807 -2.647732 -0.605812 ESP Fit Center 5417 is at -7.646431 -2.944928 -0.605812 ESP Fit Center 5418 is at -7.311932 -3.183124 -0.605812 ESP Fit Center 5419 is at -6.938399 -3.353711 -0.605812 ESP Fit Center 5420 is at -8.350428 -1.312509 -1.027207 ESP Fit Center 5421 is at -8.309722 -1.725807 -1.027207 ESP Fit Center 5422 is at -8.189167 -2.123222 -1.027207 ESP Fit Center 5423 is at -7.993397 -2.489482 -1.027207 ESP Fit Center 5424 is at -7.729935 -2.810512 -1.027207 ESP Fit Center 5425 is at -7.408905 -3.073974 -1.027207 ESP Fit Center 5426 is at -7.042645 -3.269744 -1.027207 ESP Fit Center 5427 is at -8.227512 -1.312509 -1.432408 ESP Fit Center 5428 is at -8.183903 -1.727413 -1.432408 ESP Fit Center 5429 is at -8.054985 -2.124184 -1.432408 ESP Fit Center 5430 is at -7.846390 -2.485481 -1.432408 ESP Fit Center 5431 is at -7.567235 -2.795514 -1.432408 ESP Fit Center 5432 is at -7.229722 -3.040732 -1.432408 ESP Fit Center 5433 is at -6.848600 -3.210418 -1.432408 ESP Fit Center 5434 is at -8.015763 -1.104009 -1.805844 ESP Fit Center 5435 is at -8.015763 -1.521009 -1.805844 ESP Fit Center 5436 is at -7.919596 -1.926768 -1.805844 ESP Fit Center 5437 is at -7.732447 -2.299413 -1.805844 ESP Fit Center 5438 is at -7.464404 -2.618853 -1.805844 ESP Fit Center 5439 is at -7.129919 -2.867868 -1.805844 ESP Fit Center 5440 is at -6.747023 -3.033034 -1.805844 ESP Fit Center 5441 is at -6.336358 -3.105445 -1.805844 ESP Fit Center 5442 is at -7.745057 -1.520483 -2.133163 ESP Fit Center 5443 is at -7.632835 -1.921007 -2.133163 ESP Fit Center 5444 is at 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5462 is at -6.442629 -1.677448 -2.724308 ESP Fit Center 5463 is at -8.548032 0.784397 2.754490 ESP Fit Center 5464 is at -8.756416 0.423467 2.754490 ESP Fit Center 5465 is at -8.828786 0.013032 2.754490 ESP Fit Center 5466 is at -8.756416 -0.397403 2.754490 ESP Fit Center 5467 is at -8.548032 -0.758334 2.754490 ESP Fit Center 5468 is at -8.509548 1.260831 2.485866 ESP Fit Center 5469 is at -8.813538 0.976925 2.485866 ESP Fit Center 5470 is at -9.029658 0.621530 2.485866 ESP Fit Center 5471 is at -9.141880 0.221006 2.485866 ESP Fit Center 5472 is at -9.141880 -0.194942 2.485866 ESP Fit Center 5473 is at -9.029658 -0.595466 2.485866 ESP Fit Center 5474 is at -8.813538 -0.950861 2.485866 ESP Fit Center 5475 is at -8.509548 -1.234768 2.485866 ESP Fit Center 5476 is at -8.526742 1.568391 2.158547 ESP Fit Center 5477 is at -8.861227 1.319376 2.158547 ESP Fit Center 5478 is at -9.129269 0.999936 2.158547 ESP Fit Center 5479 is at -9.316419 0.627291 2.158547 ESP Fit Center 5480 is at -9.412585 0.221532 2.158547 ESP Fit Center 5481 is at -9.412585 -0.195468 2.158547 ESP Fit Center 5482 is at -9.316419 -0.601227 2.158547 ESP Fit Center 5483 is at -9.129269 -0.973872 2.158547 ESP Fit Center 5484 is at -8.861227 -1.293312 2.158547 ESP Fit Center 5485 is at -8.526742 -1.542327 2.158547 ESP Fit Center 5486 is at -8.626545 1.741255 1.785112 ESP Fit Center 5487 is at -8.964058 1.496037 1.785112 ESP Fit Center 5488 is at -9.243213 1.186004 1.785112 ESP Fit Center 5489 is at -9.451808 0.824707 1.785112 ESP Fit Center 5490 is at -9.580726 0.427936 1.785112 ESP Fit Center 5491 is at -9.624335 0.013032 1.785112 ESP Fit Center 5492 is at -9.580726 -0.401872 1.785112 ESP Fit Center 5493 is at -9.451808 -0.798643 1.785112 ESP Fit Center 5494 is at -9.243213 -1.159940 1.785112 ESP Fit Center 5495 is at -8.964058 -1.469973 1.785112 ESP Fit Center 5496 is at -8.626545 -1.715191 1.785112 ESP Fit Center 5497 is at -8.439468 1.970267 1.379911 ESP Fit Center 5498 is at -8.805728 1.774497 1.379911 ESP Fit Center 5499 is at -9.126758 1.511035 1.379911 ESP Fit Center 5500 is at -9.390220 1.190005 1.379911 ESP Fit Center 5501 is at -9.585990 0.823745 1.379911 ESP Fit Center 5502 is at -9.706545 0.426330 1.379911 ESP Fit Center 5503 is at -9.747251 0.013032 1.379911 ESP Fit Center 5504 is at -9.706545 -0.400266 1.379911 ESP Fit Center 5505 is at -9.585990 -0.797681 1.379911 ESP Fit Center 5506 is at -9.390220 -1.163941 1.379911 ESP Fit Center 5507 is at -9.126758 -1.484971 1.379911 ESP Fit Center 5508 is at -8.805728 -1.748433 1.379911 ESP Fit Center 5509 is at -8.439468 -1.944203 1.379911 ESP Fit Center 5510 is at -8.335222 2.054234 0.958516 ESP Fit Center 5511 is at -8.708755 1.883647 0.958516 ESP Fit Center 5512 is at -9.043254 1.645451 0.958516 ESP Fit Center 5513 is at -9.326629 1.348255 0.958516 ESP Fit Center 5514 is at -9.548639 1.002801 0.958516 ESP Fit Center 5515 is at -9.701260 0.621574 0.958516 ESP Fit Center 5516 is at -9.778974 0.218353 0.958516 ESP Fit Center 5517 is 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-1.944203 0.537120 ESP Fit Center 5536 is at -8.245423 1.910941 0.131919 ESP Fit Center 5537 is at -8.626545 1.741255 0.131919 ESP Fit Center 5538 is at -8.964058 1.496037 0.131919 ESP Fit Center 5539 is at -9.243213 1.186004 0.131919 ESP Fit Center 5540 is at -9.451808 0.824707 0.131919 ESP Fit Center 5541 is at -9.580726 0.427936 0.131919 ESP Fit Center 5542 is at -9.624335 0.013032 0.131919 ESP Fit Center 5543 is at -9.580726 -0.401872 0.131919 ESP Fit Center 5544 is at -9.451808 -0.798643 0.131919 ESP Fit Center 5545 is at -9.243213 -1.159940 0.131919 ESP Fit Center 5546 is at -8.964058 -1.469973 0.131919 ESP Fit Center 5547 is at -8.626545 -1.715191 0.131919 ESP Fit Center 5548 is at -8.526742 1.568391 -0.241516 ESP Fit Center 5549 is at -8.861227 1.319376 -0.241516 ESP Fit Center 5550 is at -9.129269 0.999936 -0.241516 ESP Fit Center 5551 is at -9.316419 0.627291 -0.241516 ESP Fit Center 5552 is at -9.412585 0.221532 -0.241516 ESP Fit Center 5553 is at -9.412585 -0.195468 -0.241516 ESP Fit Center 5554 is at -9.316419 -0.601227 -0.241516 ESP Fit Center 5555 is at -9.129269 -0.973872 -0.241516 ESP Fit Center 5556 is at -8.861227 -1.293312 -0.241516 ESP Fit Center 5557 is at -8.526742 -1.542327 -0.241516 ESP Fit Center 5558 is at -8.813538 0.976925 -0.568835 ESP Fit Center 5559 is at -9.029658 0.621530 -0.568835 ESP Fit Center 5560 is at -9.141880 0.221006 -0.568835 ESP Fit Center 5561 is at -9.141880 -0.194942 -0.568835 ESP Fit Center 5562 is at -9.029658 -0.595466 -0.568835 ESP Fit Center 5563 is at -8.813538 -0.950861 -0.568835 ESP Fit Center 5564 is at -8.509548 -1.234768 -0.568835 ESP Fit Center 5565 is at -8.828786 0.013032 -0.837459 ESP Fit Center 5566 is at -8.756416 -0.397403 -0.837459 ESP Fit Center 5567 is at -8.548032 -0.758334 -0.837459 ESP Fit Center 5568 is at -6.282850 -0.763608 3.954460 ESP Fit Center 5569 is at -5.861455 -0.763608 3.912956 ESP Fit Center 5570 is at -6.072153 -0.398669 3.912956 ESP Fit Center 5571 is at -6.493548 -0.398669 3.912956 ESP Fit Center 5572 is at -6.704245 -0.763608 3.912956 ESP Fit Center 5573 is at -6.493548 -1.128546 3.912956 ESP Fit Center 5574 is at -6.072153 -1.128546 3.912956 ESP Fit Center 5575 is at -5.456254 -0.763608 3.790039 ESP Fit Center 5576 is at -5.566997 -0.350309 3.790039 ESP Fit Center 5577 is at -5.869552 -0.047754 3.790039 ESP Fit Center 5578 is at -6.282850 0.062989 3.790039 ESP Fit Center 5579 is at -6.696148 -0.047754 3.790039 ESP Fit Center 5580 is at -6.998704 -0.350309 3.790039 ESP Fit Center 5581 is at -7.109447 -0.763608 3.790039 ESP Fit Center 5582 is at -6.998704 -1.176906 3.790039 ESP Fit Center 5583 is at -6.696148 -1.479461 3.790039 ESP Fit Center 5584 is at -6.282850 -1.590204 3.790039 ESP Fit Center 5585 is at -5.869552 -1.479461 3.790039 ESP Fit Center 5586 is at -5.566997 -1.176906 3.790039 ESP Fit Center 5587 is at -5.082819 -0.763608 3.590434 ESP Fit Center 5588 is at -5.155189 -0.353173 3.590434 ESP Fit Center 5589 is at -5.363573 0.007758 3.590434 ESP Fit Center 5590 is at -7.482882 -0.763608 3.590434 ESP Fit Center 5591 is at -7.410511 -1.174043 3.590434 ESP Fit Center 5592 is at -7.202128 -1.534973 3.590434 ESP Fit Center 5593 is at -6.882866 -1.802866 3.590434 ESP Fit Center 5594 is at -6.491234 -1.945408 3.590434 ESP Fit Center 5595 is at -6.074467 -1.945408 3.590434 ESP Fit Center 5596 is at -5.682834 -1.802866 3.590434 ESP Fit Center 5597 is at -5.363573 -1.534973 3.590434 ESP Fit Center 5598 is at -5.155189 -1.174043 3.590434 ESP Fit Center 5599 is at -4.755500 -0.763608 3.321810 ESP Fit Center 5600 is at -4.812138 -0.351533 3.321810 ESP Fit Center 5601 is at -4.977852 0.029979 3.321810 ESP Fit Center 5602 is at -7.795975 -0.971582 3.321810 ESP Fit Center 5603 is at -7.683754 -1.372106 3.321810 ESP Fit Center 5604 is at -7.467633 -1.727500 3.321810 ESP Fit Center 5605 is at -7.163643 -2.011407 3.321810 ESP Fit Center 5606 is at -6.794329 -2.202770 3.321810 ESP Fit Center 5607 is at -6.387080 -2.287398 3.321810 ESP Fit Center 5608 is at -5.972102 -2.259012 3.321810 ESP Fit Center 5609 is at -5.580170 -2.119720 3.321810 ESP Fit Center 5610 is at -5.240352 -1.879850 3.321810 ESP Fit Center 5611 is at -4.977852 -1.557194 3.321810 ESP Fit Center 5612 is at -4.812138 -1.175682 3.321810 ESP Fit Center 5613 is at -4.486876 -0.763608 2.994491 ESP Fit Center 5614 is at -4.535287 -0.349427 2.994491 ESP Fit Center 5615 is at -7.970514 -1.377867 2.994491 ESP Fit Center 5616 is at -7.783365 -1.750512 2.994491 ESP Fit Center 5617 is at -7.515323 -2.069952 2.994491 ESP Fit Center 5618 is at -7.180838 -2.318967 2.994491 ESP Fit Center 5619 is at -6.797942 -2.484132 2.994491 ESP Fit Center 5620 is at -6.387277 -2.556543 2.994491 ESP Fit Center 5621 is at -5.970983 -2.532297 2.994491 ESP Fit Center 5622 is at -5.571501 -2.412700 2.994491 ESP Fit Center 5623 is at -5.210369 -2.204200 2.994491 ESP Fit Center 5624 is at -4.907054 -1.918038 2.994491 ESP Fit Center 5625 is at -4.677909 -1.569639 2.994491 ESP Fit Center 5626 is at -4.535287 -1.177788 2.994491 ESP Fit Center 5627 is at -4.287271 -0.763608 2.621056 ESP Fit Center 5628 is at -4.330879 -0.348703 2.621056 ESP Fit Center 5629 is at -8.105903 -1.575283 2.621056 ESP Fit Center 5630 is at -7.897308 -1.936580 2.621056 ESP Fit Center 5631 is at -7.618154 -2.246612 2.621056 ESP Fit Center 5632 is at -7.280640 -2.491830 2.621056 ESP Fit Center 5633 is at -6.899518 -2.661517 2.621056 ESP Fit Center 5634 is at -6.491445 -2.748255 2.621056 ESP Fit Center 5635 is at -6.074255 -2.748255 2.621056 ESP Fit Center 5636 is at -5.666182 -2.661517 2.621056 ESP Fit Center 5637 is at -5.285060 -2.491830 2.621056 ESP Fit Center 5638 is at -4.947547 -2.246612 2.621056 ESP Fit Center 5639 is at -4.668392 -1.936580 2.621056 ESP Fit Center 5640 is at -7.780853 -2.261611 2.215855 ESP Fit Center 5641 is at -7.459824 -2.525073 2.215855 ESP Fit Center 5642 is at -7.093564 -2.720843 2.215855 ESP Fit Center 5643 is at -6.696148 -2.841397 2.215855 ESP Fit Center 5644 is at -6.282850 -2.882104 2.215855 ESP Fit Center 5645 is at -5.869552 -2.841397 2.215855 ESP Fit Center 5646 is at -7.697350 -2.396027 1.794460 ESP Fit Center 5647 is at -7.362850 -2.634222 1.794460 ESP Fit Center 5648 is at -6.989317 -2.804809 1.794460 ESP Fit Center 5649 is at -6.590250 -2.901622 1.794460 ESP Fit Center 5650 is at -7.093564 -2.720843 1.373065 ESP Fit Center 5651 is at -6.696148 -2.841397 1.373065 ESP Fit Center 5652 is at -6.219942 0.960979 3.576814 ESP Fit Center 5653 is at -5.798547 0.960979 3.535311 ESP Fit Center 5654 is at -6.009244 1.325918 3.535311 ESP Fit Center 5655 is at -6.430639 1.325918 3.535311 ESP Fit Center 5656 is at -5.393346 0.960979 3.412394 ESP Fit Center 5657 is at -5.504088 1.374277 3.412394 ESP Fit Center 5658 is at -5.806644 1.676833 3.412394 ESP Fit Center 5659 is at -6.219942 1.787576 3.412394 ESP Fit Center 5660 is at -6.633240 1.676833 3.412394 ESP Fit Center 5661 is at -6.935795 1.374277 3.412394 ESP Fit Center 5662 is at -5.019910 0.960979 3.212789 ESP Fit Center 5663 is at -5.092281 1.371414 3.212789 ESP Fit Center 5664 is at -5.300664 1.732345 3.212789 ESP Fit Center 5665 is at -5.619926 2.000237 3.212789 ESP Fit Center 5666 is at -6.011558 2.142780 3.212789 ESP Fit Center 5667 is at -6.428325 2.142780 3.212789 ESP Fit Center 5668 is at -6.819958 2.000237 3.212789 ESP Fit Center 5669 is at -7.139219 1.732345 3.212789 ESP Fit Center 5670 is at -4.692591 0.960979 2.944165 ESP Fit Center 5671 is at -4.749229 1.373054 2.944165 ESP Fit Center 5672 is at -4.914944 1.754566 2.944165 ESP Fit Center 5673 is at -5.177444 2.077222 2.944165 ESP Fit Center 5674 is at -5.517261 2.317091 2.944165 ESP Fit Center 5675 is at -5.909193 2.456384 2.944165 ESP Fit Center 5676 is at -6.324172 2.484769 2.944165 ESP Fit Center 5677 is at -6.731420 2.400142 2.944165 ESP Fit Center 5678 is at -7.100735 2.208779 2.944165 ESP Fit Center 5679 is at -7.404725 1.924872 2.944165 ESP Fit Center 5680 is at -4.423967 0.960979 2.616846 ESP Fit Center 5681 is at 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ESP Fit Center 5700 is at -7.217732 2.689202 2.243411 ESP Fit Center 5701 is at -7.555245 2.443984 2.243411 ESP Fit Center 5702 is at -7.834400 2.133952 2.243411 ESP Fit Center 5703 is at -4.721939 2.458982 1.838210 ESP Fit Center 5704 is at -5.042968 2.722445 1.838210 ESP Fit Center 5705 is at -5.409228 2.918215 1.838210 ESP Fit Center 5706 is at -5.806644 3.038769 1.838210 ESP Fit Center 5707 is at -6.219942 3.079476 1.838210 ESP Fit Center 5708 is at -6.633240 3.038769 1.838210 ESP Fit Center 5709 is at -7.030655 2.918215 1.838210 ESP Fit Center 5710 is at -7.396915 2.722445 1.838210 ESP Fit Center 5711 is at -7.717945 2.458982 1.838210 ESP Fit Center 5712 is at -5.322645 2.925784 1.416814 ESP Fit Center 5713 is at -5.710702 3.060092 1.416814 ESP Fit Center 5714 is at -6.117165 3.118533 1.416814 ESP Fit Center 5715 is at -6.527342 3.098994 1.416814 ESP Fit Center 5716 is at -6.926409 3.002181 1.416814 ESP Fit Center 5717 is at -7.299942 2.831594 1.416814 ESP Fit Center 5718 is at 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1.404859 -3.855607 ESP Fit Center 5809 is at -6.997643 1.136967 -3.855607 ESP Fit Center 5810 is at -7.206026 0.776036 -3.855607 ESP Fit Center 5811 is at -7.278397 0.365601 -3.855607 ESP Fit Center 5812 is at -7.206026 -0.044834 -3.855607 ESP Fit Center 5813 is at -6.997643 -0.405764 -3.855607 ESP Fit Center 5814 is at -6.678381 -0.673657 -3.855607 ESP Fit Center 5815 is at -6.286749 -0.816199 -3.855607 ESP Fit Center 5816 is at -5.869982 -0.816199 -3.855607 ESP Fit Center 5817 is at -5.478349 -0.673657 -3.855607 ESP Fit Center 5818 is at -5.159088 -0.405764 -3.855607 ESP Fit Center 5819 is at -4.950704 -0.044834 -3.855607 ESP Fit Center 5820 is at -5.251769 0.365601 -4.055213 ESP Fit Center 5821 is at -5.362512 0.778899 -4.055213 ESP Fit Center 5822 is at -5.665067 1.081455 -4.055213 ESP Fit Center 5823 is at -6.078365 1.192197 -4.055213 ESP Fit Center 5824 is at -6.491663 1.081455 -4.055213 ESP Fit Center 5825 is at -6.794219 0.778899 -4.055213 ESP Fit Center 5826 is at -6.904961 0.365601 -4.055213 ESP Fit Center 5827 is at -6.794219 -0.047697 -4.055213 ESP Fit Center 5828 is at -6.491663 -0.350252 -4.055213 ESP Fit Center 5829 is at -6.078365 -0.460995 -4.055213 ESP Fit Center 5830 is at -5.665067 -0.350252 -4.055213 ESP Fit Center 5831 is at -5.362512 -0.047697 -4.055213 ESP Fit Center 5832 is at -5.656970 0.365601 -4.178129 ESP Fit Center 5833 is at -5.867668 0.730540 -4.178129 ESP Fit Center 5834 is at -6.289063 0.730540 -4.178129 ESP Fit Center 5835 is at -6.499760 0.365601 -4.178129 ESP Fit Center 5836 is at -6.289063 0.000662 -4.178129 ESP Fit Center 5837 is at -5.867668 0.000662 -4.178129 ESP Fit Center 5838 is at -6.078365 0.365601 -4.219633 ESP Fit Center 5839 is at -1.798493 -0.608275 2.816556 ESP Fit Center 5840 is at -1.376120 -0.608275 2.783315 ESP Fit Center 5841 is at -1.587307 -0.242489 2.783315 ESP Fit Center 5842 is at -2.009680 -0.242489 2.783315 ESP Fit Center 5843 is at -2.220866 -0.608275 2.783315 ESP Fit Center 5844 is at -2.009680 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1.784953 ESP Fit Center 5899 is at -5.463106 -4.253452 1.784953 ESP Fit Center 5900 is at -5.067834 -4.423955 1.784953 ESP Fit Center 5901 is at -4.643896 -4.498707 1.784953 ESP Fit Center 5902 is at -4.214146 -4.473677 1.784953 ESP Fit Center 5903 is at -3.801752 -4.350214 1.784953 ESP Fit Center 5904 is at -3.428947 -4.134975 1.784953 ESP Fit Center 5905 is at -3.115829 -3.839563 1.784953 ESP Fit Center 5906 is at -6.549003 -3.279374 1.456513 ESP Fit Center 5907 is at -6.380667 -3.671641 1.456513 ESP Fit Center 5908 is at -6.136815 -4.021994 1.456513 ESP Fit Center 5909 is at -5.827429 -4.316087 1.456513 ESP Fit Center 5910 is at -5.465175 -4.541881 1.456513 ESP Fit Center 5911 is at -5.064885 -4.690133 1.456513 ESP Fit Center 5912 is at -4.642946 -4.754771 1.456513 ESP Fit Center 5913 is at -4.216633 -4.733151 1.456513 ESP Fit Center 5914 is at -3.803398 -4.626157 1.456513 ESP Fit Center 5915 is at -3.420160 -4.438170 1.456513 ESP Fit Center 5916 is at -3.082608 -4.176886 1.456513 ESP Fit Center 5917 is at -6.804549 -3.071867 1.090476 ESP Fit Center 5918 is at -6.688005 -3.481475 1.090476 ESP Fit Center 5919 is at -6.498181 -3.862693 1.090476 ESP Fit Center 5920 is at -6.241541 -4.202540 1.090476 ESP Fit Center 5921 is at -5.926823 -4.489443 1.090476 ESP Fit Center 5922 is at -5.564746 -4.713632 1.090476 ESP Fit Center 5923 is at -5.167639 -4.867471 1.090476 ESP Fit Center 5924 is at -4.749026 -4.945724 1.090476 ESP Fit Center 5925 is at -4.323161 -4.945724 1.090476 ESP Fit Center 5926 is at -3.904548 -4.867471 1.090476 ESP Fit Center 5927 is at -3.507442 -4.713632 1.090476 ESP Fit Center 5928 is at -3.145364 -4.489443 1.090476 ESP Fit Center 5929 is at -2.830647 -4.202540 1.090476 ESP Fit Center 5930 is at -6.941869 -3.072023 0.696827 ESP Fit Center 5931 is at -6.831658 -3.483337 0.696827 ESP Fit Center 5932 is at -6.651697 -3.869264 0.696827 ESP Fit Center 5933 is at -6.407455 -4.218078 0.696827 ESP Fit Center 5934 is at -6.106352 -4.519181 0.696827 ESP Fit Center 5935 is at -5.757538 -4.763423 0.696827 ESP Fit Center 5936 is at -5.371611 -4.943384 0.696827 ESP Fit Center 5937 is at -4.960297 -5.053595 0.696827 ESP Fit Center 5938 is at -4.536094 -5.090708 0.696827 ESP Fit Center 5939 is at -4.111890 -5.053595 0.696827 ESP Fit Center 5940 is at -3.700577 -4.943384 0.696827 ESP Fit Center 5941 is at -3.314649 -4.763423 0.696827 ESP Fit Center 5942 is at -2.965835 -4.519181 0.696827 ESP Fit Center 5943 is at -6.966451 -3.280635 0.286303 ESP Fit Center 5944 is at -6.824546 -3.682265 0.286303 ESP Fit Center 5945 is at -6.616807 -4.054136 0.286303 ESP Fit Center 5946 is at -6.349209 -4.385550 0.286303 ESP Fit Center 5947 is at -6.029451 -4.666972 0.286303 ESP Fit Center 5948 is at -5.666732 -4.890307 0.286303 ESP Fit Center 5949 is at -5.271487 -5.049130 0.286303 ESP Fit Center 5950 is at -4.855085 -5.138871 0.286303 ESP Fit Center 5951 is at -4.429507 -5.156950 0.286303 ESP Fit Center 5952 is at -4.006995 -5.102845 0.286303 ESP Fit Center 5953 is at -3.599705 -4.978113 0.286303 ESP Fit Center 5954 is at -3.219352 -4.786344 0.286303 ESP Fit Center 5955 is at -2.876880 -4.533053 0.286303 ESP Fit Center 5956 is at -6.824546 -3.682265 -0.129897 ESP Fit Center 5957 is at -6.616807 -4.054136 -0.129897 ESP Fit Center 5958 is at -6.349209 -4.385550 -0.129897 ESP Fit Center 5959 is at -6.029451 -4.666972 -0.129897 ESP Fit Center 5960 is at -5.666732 -4.890307 -0.129897 ESP Fit Center 5961 is at -5.271487 -5.049130 -0.129897 ESP Fit Center 5962 is at -4.855085 -5.138871 -0.129897 ESP Fit Center 5963 is at -4.429507 -5.156950 -0.129897 ESP Fit Center 5964 is at -4.006995 -5.102845 -0.129897 ESP Fit Center 5965 is at -3.599705 -4.978113 -0.129897 ESP Fit Center 5966 is at -3.219352 -4.786344 -0.129897 ESP Fit Center 5967 is at -2.876880 -4.533053 -0.129897 ESP Fit Center 5968 is at -6.831658 -3.483337 -0.540420 ESP Fit Center 5969 is at -6.651697 -3.869264 -0.540420 ESP Fit Center 5970 is at -6.407455 -4.218078 -0.540420 ESP Fit Center 5971 is at -6.106352 -4.519181 -0.540420 ESP Fit Center 5972 is at -5.757538 -4.763423 -0.540420 ESP Fit Center 5973 is at -5.371611 -4.943384 -0.540420 ESP Fit Center 5974 is at -4.960297 -5.053595 -0.540420 ESP Fit Center 5975 is at -4.536094 -5.090708 -0.540420 ESP Fit Center 5976 is at -4.111890 -5.053595 -0.540420 ESP Fit Center 5977 is at -3.700577 -4.943384 -0.540420 ESP Fit Center 5978 is at -3.314649 -4.763423 -0.540420 ESP Fit Center 5979 is at -2.965835 -4.519181 -0.540420 ESP Fit Center 5980 is at -6.688005 -3.481475 -0.934069 ESP Fit Center 5981 is at -6.498181 -3.862693 -0.934069 ESP Fit Center 5982 is at -6.241541 -4.202540 -0.934069 ESP Fit Center 5983 is at -5.926823 -4.489443 -0.934069 ESP Fit Center 5984 is at -5.564746 -4.713632 -0.934069 ESP Fit Center 5985 is at -5.167639 -4.867471 -0.934069 ESP Fit Center 5986 is at -4.749026 -4.945724 -0.934069 ESP Fit Center 5987 is at -4.323161 -4.945724 -0.934069 ESP Fit Center 5988 is at -3.904548 -4.867471 -0.934069 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ESP Fit Center 6170 is at -1.436176 2.201774 -2.479652 ESP Fit Center 6171 is at -1.850955 2.201774 -2.479652 ESP Fit Center 6172 is at -2.058344 1.842565 -2.479652 ESP Fit Center 6173 is at -1.436176 1.483356 -2.479652 ESP Fit Center 6174 is at -1.643566 1.842565 -2.514021 ESP Fit Center 6175 is at -0.021527 -2.372505 2.300411 ESP Fit Center 6176 is at 0.391771 -2.261762 2.300411 ESP Fit Center 6177 is at 0.694326 -1.959207 2.300411 ESP Fit Center 6178 is at -0.229911 -2.727709 2.100806 ESP Fit Center 6179 is at 0.186856 -2.727709 2.100806 ESP Fit Center 6180 is at 0.578488 -2.585167 2.100806 ESP Fit Center 6181 is at 0.897750 -2.317274 2.100806 ESP Fit Center 6182 is at -0.533006 -2.985072 1.832182 ESP Fit Center 6183 is at -0.125757 -3.069699 1.832182 ESP Fit Center 6184 is at 0.289221 -3.041314 1.832182 ESP Fit Center 6185 is at 0.681153 -2.902021 1.832182 ESP Fit Center 6186 is at 1.020971 -2.662152 1.832182 ESP Fit Center 6187 is at -0.536619 -3.266434 1.504863 ESP Fit Center 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Center 6243 is at 0.935722 1.564046 2.574067 ESP Fit Center 6244 is at -0.829017 0.921734 2.574067 ESP Fit Center 6245 is at 0.935722 -0.559057 -2.237368 ESP Fit Center 6246 is at 1.045399 0.919668 -2.399503 ESP Fit Center 6247 is at 0.740007 1.225059 -2.399503 ESP Fit Center 6248 is at -0.511512 0.502495 -2.399503 ESP Fit Center 6249 is at -0.399730 0.085322 -2.399503 ESP Fit Center 6250 is at 0.322834 -0.331851 -2.399503 ESP Fit Center 6251 is at 0.740007 -0.220070 -2.399503 ESP Fit Center 6252 is at 1.045399 0.085322 -2.399503 ESP Fit Center 6253 is at 0.745207 0.502495 -2.498409 ESP Fit Center 6254 is at 0.534021 0.868281 -2.498409 ESP Fit Center 6255 is at 0.111648 0.868281 -2.498409 ESP Fit Center 6256 is at -0.099539 0.502495 -2.498409 ESP Fit Center 6257 is at 0.111648 0.136709 -2.498409 ESP Fit Center 6258 is at 0.534021 0.136709 -2.498409 ESP Fit Center 6259 is at 0.322834 0.502495 -2.531651 ESP Fit Center 6260 is at -0.287033 1.735635 2.753911 ESP Fit Center 6261 is at 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ESP Fit Center 6280 is at -0.899920 0.674084 -2.351807 ESP Fit Center 6281 is at 0.864818 1.316396 -2.351807 ESP Fit Center 6282 is at 0.547313 1.735635 -2.513942 ESP Fit Center 6283 is at -0.704206 2.458200 -2.513942 ESP Fit Center 6284 is at -1.009598 2.152808 -2.513942 ESP Fit Center 6285 is at -1.121379 1.735635 -2.513942 ESP Fit Center 6286 is at -1.009598 1.318463 -2.513942 ESP Fit Center 6287 is at -0.704206 1.013071 -2.513942 ESP Fit Center 6288 is at -0.287033 0.901290 -2.513942 ESP Fit Center 6289 is at 0.130140 1.013071 -2.513942 ESP Fit Center 6290 is at 0.435532 1.318463 -2.513942 ESP Fit Center 6291 is at 0.135340 1.735635 -2.612848 ESP Fit Center 6292 is at -0.075846 2.101421 -2.612848 ESP Fit Center 6293 is at -0.498219 2.101421 -2.612848 ESP Fit Center 6294 is at -0.709406 1.735635 -2.612848 ESP Fit Center 6295 is at -0.498219 1.369850 -2.612848 ESP Fit Center 6296 is at -0.075846 1.369850 -2.612848 ESP Fit Center 6297 is at -0.287033 1.735635 -2.646089 ESP Fit Center 6298 is at 0.462332 2.896864 2.697338 ESP Fit Center 6299 is at 0.884705 2.896864 2.664096 ESP Fit Center 6300 is at 0.673518 3.262650 2.664096 ESP Fit Center 6301 is at 0.251145 3.262650 2.664096 ESP Fit Center 6302 is at 0.039959 2.896864 2.664096 ESP Fit Center 6303 is at 0.251145 2.531079 2.664096 ESP Fit Center 6304 is at 0.673518 2.531079 2.664096 ESP Fit Center 6305 is at 0.879505 3.619429 2.565190 ESP Fit Center 6306 is at 0.462332 3.731210 2.565190 ESP Fit Center 6307 is at 0.045159 3.619429 2.565190 ESP Fit Center 6308 is at -0.260233 3.314037 2.565190 ESP Fit Center 6309 is at -0.372014 2.896864 2.565190 ESP Fit Center 6310 is at 0.879505 2.174300 2.565190 ESP Fit Center 6311 is at 1.075219 3.958416 2.403055 ESP Fit Center 6312 is at 0.675185 4.104017 2.403055 ESP Fit Center 6313 is at 0.249478 4.104017 2.403055 ESP Fit Center 6314 is at -0.150555 3.958416 2.403055 ESP Fit Center 6315 is at -0.476666 3.684777 2.403055 ESP Fit Center 6316 is at -0.689519 3.316104 2.403055 ESP Fit Center 6317 is at 0.873083 4.429808 2.181683 ESP Fit Center 6318 is at 0.462332 4.483885 2.181683 ESP Fit Center 6319 is at 0.051581 4.429808 2.181683 ESP Fit Center 6320 is at -0.331178 4.271264 2.181683 ESP Fit Center 6321 is at -0.659861 4.019057 2.181683 ESP Fit Center 6322 is at -0.912068 3.690375 2.181683 ESP Fit Center 6323 is at -1.070612 3.307615 2.181683 ESP Fit Center 6324 is at 0.887166 4.758185 1.906526 ESP Fit Center 6325 is at 0.462332 4.806053 1.906526 ESP Fit Center 6326 is at 0.037498 4.758185 1.906526 ESP Fit Center 6327 is at -0.366034 4.616984 1.906526 ESP Fit Center 6328 is at -0.728028 4.389528 1.906526 ESP Fit Center 6329 is at -1.030332 4.087224 1.906526 ESP Fit Center 6330 is at -1.257787 3.725230 1.906526 ESP Fit Center 6331 is at 0.977311 5.019637 1.584358 ESP Fit Center 6332 is at 0.566267 5.078736 1.584358 ESP Fit Center 6333 is at -1.479192 3.897790 1.584358 ESP Fit Center 6334 is at 1.285136 5.157500 -1.228437 ESP Fit Center 6335 is at 0.977311 5.019637 -1.589683 ESP Fit Center 6336 is at 1.290698 4.616984 -1.911851 ESP Fit Center 6337 is at 0.887166 4.758185 -1.911851 ESP Fit Center 6338 is at -1.257787 3.725230 -1.911851 ESP Fit Center 6339 is at 1.255842 4.271264 -2.187008 ESP Fit Center 6340 is at 0.873083 4.429808 -2.187008 ESP Fit Center 6341 is at 0.462332 4.483885 -2.187008 ESP Fit Center 6342 is at 0.051581 4.429808 -2.187008 ESP Fit Center 6343 is at -0.659861 4.019057 -2.187008 ESP Fit Center 6344 is at -0.912068 3.690375 -2.187008 ESP Fit Center 6345 is at -1.070612 3.307615 -2.187008 ESP Fit Center 6346 is at 1.075219 3.958416 -2.408380 ESP Fit Center 6347 is at 0.675185 4.104017 -2.408380 ESP Fit Center 6348 is at 0.249478 4.104017 -2.408380 ESP Fit Center 6349 is at -0.150555 3.958416 -2.408380 ESP Fit Center 6350 is at -0.476666 3.684777 -2.408380 ESP Fit Center 6351 is at -0.689519 3.316104 -2.408380 ESP Fit Center 6352 is at -0.763442 2.896864 -2.408380 ESP Fit Center 6353 is at 1.075219 1.835313 -2.408380 ESP Fit Center 6354 is at 1.184897 3.314037 -2.570515 ESP Fit Center 6355 is at 0.879505 3.619429 -2.570515 ESP Fit Center 6356 is at 0.462332 3.731210 -2.570515 ESP Fit Center 6357 is at 0.045159 3.619429 -2.570515 ESP Fit Center 6358 is at -0.260233 3.314037 -2.570515 ESP Fit Center 6359 is at -0.372014 2.896864 -2.570515 ESP Fit Center 6360 is at -0.260233 2.479691 -2.570515 ESP Fit Center 6361 is at 0.462332 2.062519 -2.570515 ESP Fit Center 6362 is at 0.879505 2.174300 -2.570515 ESP Fit Center 6363 is at 1.184897 2.479691 -2.570515 ESP Fit Center 6364 is at 0.884705 2.896864 -2.669421 ESP Fit Center 6365 is at 0.673518 3.262650 -2.669421 ESP Fit Center 6366 is at 0.251145 3.262650 -2.669421 ESP Fit Center 6367 is at 0.039959 2.896864 -2.669421 ESP Fit Center 6368 is at 0.251145 2.531079 -2.669421 ESP Fit Center 6369 is at 0.673518 2.531079 -2.669421 ESP Fit Center 6370 is at 0.462332 2.896864 -2.702662 ESP Fit Center 6371 is at 1.711917 0.421660 2.924922 ESP Fit Center 6372 is at 2.134290 0.421660 2.891681 ESP Fit Center 6373 is at 1.923104 0.787446 2.891681 ESP Fit Center 6374 is at 1.500731 0.787446 2.891681 ESP Fit Center 6375 is at 1.289544 0.421660 2.891681 ESP Fit Center 6376 is at 1.500731 0.055874 2.891681 ESP Fit Center 6377 is at 1.923104 0.055874 2.891681 ESP Fit Center 6378 is at 2.546263 0.421660 2.792775 ESP Fit Center 6379 is at 2.434482 0.838833 2.792775 ESP Fit Center 6380 is at 1.711917 1.256006 2.792775 ESP Fit Center 6381 is at 1.294744 1.144225 2.792775 ESP Fit Center 6382 is at 0.989352 0.838833 2.792775 ESP Fit Center 6383 is at 0.989352 0.004487 2.792775 ESP Fit Center 6384 is at 1.294744 -0.300905 2.792775 ESP Fit Center 6385 is at 1.711917 -0.412686 2.792775 ESP Fit Center 6386 is at 2.434482 0.004487 2.792775 ESP Fit Center 6387 is at 1.099030 1.483212 2.630640 ESP Fit Center 6388 is at 1.099030 -0.639892 2.630640 ESP Fit Center 6389 is at 1.099030 -0.639892 -2.180795 ESP Fit Center 6390 is at 1.499064 -0.785492 -2.180795 ESP Fit Center 6391 is at 1.924771 -0.785492 -2.180795 ESP Fit Center 6392 is at 1.294744 1.144225 -2.342930 ESP Fit Center 6393 is at 1.294744 -0.300905 -2.342930 ESP Fit Center 6394 is at 1.711917 -0.412686 -2.342930 ESP Fit Center 6395 is at 2.129090 -0.300905 -2.342930 ESP Fit Center 6396 is at 2.134290 0.421660 -2.441836 ESP Fit Center 6397 is at 1.923104 0.787446 -2.441836 ESP Fit Center 6398 is at 1.500731 0.787446 -2.441836 ESP Fit Center 6399 is at 1.289544 0.421660 -2.441836 ESP Fit Center 6400 is at 1.500731 0.055874 -2.441836 ESP Fit Center 6401 is at 1.923104 0.055874 -2.441836 ESP Fit Center 6402 is at 1.711917 0.421660 -2.475078 ESP Fit Center 6403 is at 1.838039 2.803644 2.755435 ESP Fit Center 6404 is at 2.260412 2.803644 2.722193 ESP Fit Center 6405 is at 2.049226 3.169430 2.722193 ESP Fit Center 6406 is at 1.626853 3.169430 2.722193 ESP Fit Center 6407 is at 1.415666 2.803644 2.722193 ESP Fit Center 6408 is at 1.626853 2.437858 2.722193 ESP Fit Center 6409 is at 2.049226 2.437858 2.722193 ESP Fit Center 6410 is at 2.672385 2.803644 2.623287 ESP Fit Center 6411 is at 2.560604 3.220817 2.623287 ESP Fit Center 6412 is at 2.255212 3.526209 2.623287 ESP Fit Center 6413 is at 1.838039 3.637990 2.623287 ESP Fit Center 6414 is at 1.420866 3.526209 2.623287 ESP Fit Center 6415 is at 1.115475 3.220817 2.623287 ESP Fit Center 6416 is at 1.115475 2.386471 2.623287 ESP Fit Center 6417 is at 1.420866 2.081079 2.623287 ESP Fit Center 6418 is at 2.989890 3.222884 2.461152 ESP Fit Center 6419 is at 2.777037 3.591557 2.461152 ESP Fit Center 6420 is at 2.450927 3.865196 2.461152 ESP Fit Center 6421 is at 2.050893 4.010796 2.461152 ESP Fit Center 6422 is at 1.625186 4.010796 2.461152 ESP Fit Center 6423 is at 1.225152 3.865196 2.461152 ESP Fit Center 6424 is at 3.370983 3.214395 2.239780 ESP Fit Center 6425 is at 3.212439 3.597154 2.239780 ESP Fit Center 6426 is at 2.960232 3.925837 2.239780 ESP Fit Center 6427 is at 2.631549 4.178044 2.239780 ESP Fit Center 6428 is at 2.248790 4.336588 2.239780 ESP Fit Center 6429 is at 1.838039 4.390664 2.239780 ESP Fit Center 6430 is at 1.427288 4.336588 2.239780 ESP Fit Center 6431 is at 3.699360 3.228479 1.964623 ESP Fit Center 6432 is at 3.558159 3.632010 1.964623 ESP Fit Center 6433 is at 3.330703 3.994004 1.964623 ESP Fit Center 6434 is at 2.262874 4.664965 1.964623 ESP Fit Center 6435 is at 1.838039 4.712833 1.964623 ESP Fit Center 6436 is at 1.413205 4.664965 1.964623 ESP Fit Center 6437 is at 3.865916 3.615484 1.642455 ESP Fit Center 6438 is at 1.527175 4.965757 1.642455 ESP Fit Center 6439 is at 1.420291 5.172814 1.281209 ESP Fit Center 6440 is at 4.207209 3.221393 -1.170340 ESP Fit Center 6441 is at 3.982911 3.217034 -1.531586 ESP Fit Center 6442 is at 1.527175 4.965757 -1.531586 ESP Fit Center 6443 is at 3.699360 3.228479 -1.853754 ESP Fit Center 6444 is at 3.558159 3.632010 -1.853754 ESP Fit Center 6445 is at 1.838039 4.712833 -1.853754 ESP Fit Center 6446 is at 1.413205 4.664965 -1.853754 ESP Fit Center 6447 is at 3.425060 2.803644 -2.128911 ESP Fit Center 6448 is at 3.370983 3.214395 -2.128911 ESP Fit Center 6449 is at 3.212439 3.597154 -2.128911 ESP Fit Center 6450 is at 2.960232 3.925837 -2.128911 ESP Fit Center 6451 is at 2.631549 4.178044 -2.128911 ESP Fit Center 6452 is at 2.248790 4.336588 -2.128911 ESP Fit Center 6453 is at 1.838039 4.390664 -2.128911 ESP Fit Center 6454 is at 1.427288 4.336588 -2.128911 ESP Fit Center 6455 is at 3.063814 2.803644 -2.350283 ESP Fit Center 6456 is at 2.989890 3.222884 -2.350283 ESP Fit Center 6457 is at 2.777037 3.591557 -2.350283 ESP Fit Center 6458 is at 2.450927 3.865196 -2.350283 ESP Fit Center 6459 is at 2.050893 4.010796 -2.350283 ESP Fit Center 6460 is at 1.625186 4.010796 -2.350283 ESP Fit Center 6461 is at 1.225152 1.742092 -2.350283 ESP Fit Center 6462 is at 2.672385 2.803644 -2.512418 ESP Fit Center 6463 is at 2.560604 3.220817 -2.512418 ESP Fit Center 6464 is at 2.255212 3.526209 -2.512418 ESP Fit Center 6465 is at 1.838039 3.637990 -2.512418 ESP Fit Center 6466 is at 1.420866 3.526209 -2.512418 ESP Fit Center 6467 is at 1.420866 2.081079 -2.512418 ESP Fit Center 6468 is at 1.838039 1.969298 -2.512418 ESP Fit Center 6469 is at 2.255212 2.081079 -2.512418 ESP Fit Center 6470 is at 2.560604 2.386471 -2.512418 ESP Fit Center 6471 is at 2.260412 2.803644 -2.611324 ESP Fit Center 6472 is at 2.049226 3.169430 -2.611324 ESP Fit Center 6473 is at 1.626853 3.169430 -2.611324 ESP Fit Center 6474 is at 1.415666 2.803644 -2.611324 ESP Fit Center 6475 is at 1.626853 2.437858 -2.611324 ESP Fit Center 6476 is at 2.049226 2.437858 -2.611324 ESP Fit Center 6477 is at 1.838039 2.803644 -2.644565 ESP Fit Center 6478 is at 2.476204 1.574963 2.866848 ESP Fit Center 6479 is at 2.898578 1.574963 2.833607 ESP Fit Center 6480 is at 2.687391 1.940749 2.833607 ESP Fit Center 6481 is at 2.265018 1.940749 2.833607 ESP Fit Center 6482 is at 2.053831 1.574963 2.833607 ESP Fit Center 6483 is at 2.265018 1.209178 2.833607 ESP Fit Center 6484 is at 2.687391 1.209178 2.833607 ESP Fit Center 6485 is at 3.310550 1.574963 2.734701 ESP Fit Center 6486 is at 3.198769 1.992136 2.734701 ESP Fit Center 6487 is at 2.893377 2.297528 2.734701 ESP Fit Center 6488 is at 2.476204 2.409309 2.734701 ESP Fit Center 6489 is at 2.059032 2.297528 2.734701 ESP Fit Center 6490 is at 1.753640 1.992136 2.734701 ESP Fit Center 6491 is at 1.641859 1.574963 2.734701 ESP Fit Center 6492 is at 2.893377 0.852399 2.734701 ESP Fit Center 6493 is at 3.198769 1.157790 2.734701 ESP Fit Center 6494 is at 3.701979 1.574963 2.572566 ESP Fit Center 6495 is at 3.628056 1.994203 2.572566 ESP Fit Center 6496 is at 3.415202 2.362876 2.572566 ESP Fit Center 6497 is at 3.089092 2.636515 2.572566 ESP Fit Center 6498 is at 4.063225 1.574963 2.351194 ESP Fit Center 6499 is at 4.009148 1.985714 2.351194 ESP Fit Center 6500 is at 3.850604 2.368473 2.351194 ESP Fit Center 6501 is at 3.598397 2.697156 2.351194 ESP Fit Center 6502 is at 3.269715 2.949363 2.351194 ESP Fit Center 6503 is at 4.196324 2.403329 2.076037 ESP Fit Center 6504 is at 3.968868 2.765323 2.076037 ESP Fit Center 6505 is at 3.666564 3.067627 2.076037 ESP Fit Center 6506 is at 4.057090 3.082335 1.753868 ESP Fit Center 6507 is at 4.319091 3.121329 -1.058926 ESP Fit Center 6508 is at 4.313793 2.755910 -1.420172 ESP Fit Center 6509 is at 4.196324 2.403329 -1.742340 ESP Fit Center 6510 is at 3.968868 2.765323 -1.742340 ESP Fit Center 6511 is at 4.009148 1.985714 -2.017498 ESP Fit Center 6512 is at 3.850604 2.368473 -2.017498 ESP Fit Center 6513 is at 3.598397 2.697156 -2.017498 ESP Fit Center 6514 is at 3.628056 1.994203 -2.238869 ESP Fit Center 6515 is at 3.415202 2.362876 -2.238869 ESP Fit Center 6516 is at 3.310550 1.574963 -2.401004 ESP Fit Center 6517 is at 3.198769 1.992136 -2.401004 ESP Fit Center 6518 is at 2.893377 2.297528 -2.401004 ESP Fit Center 6519 is at 1.641859 1.574963 -2.401004 ESP Fit Center 6520 is at 1.753640 1.157790 -2.401004 ESP Fit Center 6521 is at 2.476204 0.740618 -2.401004 ESP Fit Center 6522 is at 2.898578 1.574963 -2.499910 ESP Fit Center 6523 is at 2.687391 1.940749 -2.499910 ESP Fit Center 6524 is at 2.265018 1.940749 -2.499910 ESP Fit Center 6525 is at 2.053831 1.574963 -2.499910 ESP Fit Center 6526 is at 2.265018 1.209178 -2.499910 ESP Fit Center 6527 is at 2.687391 1.209178 -2.499910 ESP Fit Center 6528 is at 2.476204 1.574963 -2.533152 ESP Fit Center 6529 is at 1.982291 -0.480567 2.819867 ESP Fit Center 6530 is at 1.774902 -0.839776 2.819867 ESP Fit Center 6531 is at 1.982291 -1.198984 2.819867 ESP Fit Center 6532 is at 1.371438 -0.839776 2.717696 ESP Fit Center 6533 is at 1.481061 -1.248897 2.717696 ESP Fit Center 6534 is at 1.780559 -1.548395 2.717696 ESP Fit Center 6535 is at 0.990293 -0.839776 2.550510 ESP Fit Center 6536 is at 1.062625 -1.249991 2.550510 ESP Fit Center 6537 is at 1.270896 -1.610727 2.550510 ESP Fit Center 6538 is at 1.589987 -1.878476 2.550510 ESP Fit Center 6539 is at 1.981409 -2.020942 2.550510 ESP Fit Center 6540 is at 0.989022 -1.816584 2.322871 ESP Fit Center 6541 is at 1.297085 -2.104295 2.322871 ESP Fit Center 6542 is at 1.671348 -2.298222 2.322871 ESP Fit Center 6543 is at 1.262668 -2.445408 2.040986 ESP Fit Center 6544 is at 1.657940 -2.615912 2.040986 ESP Fit Center 6545 is at 1.260599 -2.733838 1.712546 ESP Fit Center 6546 is at 1.660889 -2.882089 1.712546 ESP Fit Center 6547 is at 1.558135 -3.059428 1.346509 ESP Fit Center 6548 is at 1.354163 -3.135340 0.952860 ESP Fit Center 6549 is at 1.765477 -3.245552 0.952860 ESP Fit Center 6550 is at 1.454287 -3.241086 0.542336 ESP Fit Center 6551 is at 1.870689 -3.330828 0.542336 ESP Fit Center 6552 is at 1.454287 -3.241086 0.126136 ESP Fit Center 6553 is at 1.870689 -3.330828 0.126136 ESP Fit Center 6554 is at 1.354163 -3.135340 -0.284387 ESP Fit Center 6555 is at 1.765477 -3.245552 -0.284387 ESP Fit Center 6556 is at 2.189680 -3.282665 -0.284387 ESP Fit Center 6557 is at 1.558135 -3.059428 -0.678036 ESP Fit Center 6558 is at 1.976748 -3.137680 -0.678036 ESP Fit Center 6559 is at 1.260599 -2.733838 -1.044073 ESP Fit Center 6560 is at 1.660889 -2.882089 -1.044073 ESP Fit Center 6561 is at 1.262668 -2.445408 -1.372513 ESP Fit Center 6562 is at 1.657940 -2.615912 -1.372513 ESP Fit Center 6563 is at 1.297085 -2.104295 -1.654398 ESP Fit Center 6564 is at 1.671348 -2.298222 -1.654398 ESP Fit Center 6565 is at 1.270896 -1.610727 -1.882037 ESP Fit Center 6566 is at 1.589987 -1.878476 -1.882037 ESP Fit Center 6567 is at 1.481061 -1.248897 -2.049223 ESP Fit Center 6568 is at 1.780559 -1.548395 -2.049223 ESP Fit Center 6569 is at 1.982291 -1.198984 -2.151394 ESP Fit Center 6570 is at 4.263716 1.943038 2.193245 ESP Fit Center 6571 is at 4.467140 2.301106 1.993639 ESP Fit Center 6572 is at 4.590361 2.645983 1.725015 ESP Fit Center 6573 is at 4.250543 2.885852 1.725015 ESP Fit Center 6574 is at 4.620344 2.970333 1.397697 ESP Fit Center 6575 is at 4.883166 3.012745 1.024261 ESP Fit Center 6576 is at 4.545653 3.257963 1.024261 ESP Fit Center 6577 is at 4.724836 3.291206 0.619060 ESP Fit Center 6578 is at 4.800786 3.289224 0.197665 ESP Fit Center 6579 is at 4.724836 3.291206 -0.223730 ESP Fit Center 6580 is at 4.545653 3.257963 -0.628931 ESP Fit Center 6581 is at 4.620344 2.970333 -1.002367 ESP Fit Center 6582 is at 4.590361 2.645983 -1.329686 ESP Fit Center 6583 is at 4.467140 2.301106 -1.598310 ESP Fit Center 6584 is at 3.561128 -1.078519 3.265698 ESP Fit Center 6585 is at 3.138755 -1.078519 3.232456 ESP Fit Center 6586 is at 3.349941 -1.444305 3.232456 ESP Fit Center 6587 is at 3.772314 -1.444305 3.232456 ESP Fit Center 6588 is at 2.838563 -0.661346 3.133550 ESP Fit Center 6589 is at 2.726782 -1.078519 3.133550 ESP Fit Center 6590 is at 2.838563 -1.495692 3.133550 ESP Fit Center 6591 is at 4.283692 -1.495692 3.133550 ESP Fit Center 6592 is at 2.622130 -0.290607 2.971415 ESP Fit Center 6593 is at 2.409277 -0.659280 2.971415 ESP Fit Center 6594 is at 2.335353 -1.078519 2.971415 ESP Fit Center 6595 is at 2.409277 -1.497759 2.971415 ESP Fit Center 6596 is at 4.712979 -1.497759 2.971415 ESP Fit Center 6597 is at 2.186728 -1.872029 2.750044 ESP Fit Center 6598 is at 5.094072 -1.489270 2.750044 ESP Fit Center 6599 is at 5.281247 -1.906885 2.474886 ESP Fit Center 6600 is at 5.422449 -1.503354 2.474886 ESP Fit Center 6601 is at 5.589004 -1.890359 2.152718 ESP Fit Center 6602 is at 2.529633 -3.430090 -0.268648 ESP Fit Center 6603 is at 4.332859 -3.808350 -0.327763 ESP Fit Center 6604 is at 2.236995 -0.526190 -2.337157 ESP Fit Center 6605 is at 2.158404 -0.933956 -2.337157 ESP Fit Center 6606 is at 2.471538 -0.716757 -2.659325 ESP Fit Center 6607 is at 2.799915 -0.730840 -2.934482 ESP Fit Center 6608 is at 3.181008 -0.722351 -3.155854 ESP Fit Center 6609 is at 5.167205 -1.141591 -3.317989 ESP Fit Center 6610 is at 5.055424 -0.724418 -3.317989 ESP Fit Center 6611 is at 3.610294 -0.724418 -3.317989 ESP Fit Center 6612 is at 5.055424 -1.558764 -3.317989 ESP Fit Center 6613 is at 4.755232 -1.141591 -3.416895 ESP Fit Center 6614 is at 4.544046 -0.775805 -3.416895 ESP Fit Center 6615 is at 4.121673 -0.775805 -3.416895 ESP Fit Center 6616 is at 3.910486 -1.141591 -3.416895 ESP Fit Center 6617 is at 4.544046 -1.507377 -3.416895 ESP Fit Center 6618 is at 4.332859 -1.141591 -3.450136 ESP Fit Center 6619 is at 3.602397 -2.038022 3.225549 ESP Fit Center 6620 is at 4.023792 -2.038022 3.184045 ESP Fit Center 6621 is at 3.181002 -2.038022 3.184045 ESP Fit Center 6622 is at 3.391699 -2.402961 3.184045 ESP Fit Center 6623 is at 3.813094 -2.402961 3.184045 ESP Fit Center 6624 is at 4.428993 -2.038022 3.061129 ESP Fit Center 6625 is at 2.775800 -2.038022 3.061129 ESP Fit Center 6626 is at 2.886543 -2.451320 3.061129 ESP Fit Center 6627 is at 3.189099 -2.753876 3.061129 ESP Fit Center 6628 is at 3.602397 -2.864618 3.061129 ESP Fit Center 6629 is at 4.015695 -2.753876 3.061129 ESP Fit Center 6630 is at 4.318250 -2.451320 3.061129 ESP Fit Center 6631 is at 4.802428 -2.038022 2.861523 ESP Fit Center 6632 is at 2.402365 -2.038022 2.861523 ESP Fit Center 6633 is at 2.474736 -2.448457 2.861523 ESP Fit Center 6634 is at 2.683119 -2.809388 2.861523 ESP Fit Center 6635 is at 3.002381 -3.077280 2.861523 ESP Fit Center 6636 is at 3.394013 -3.219823 2.861523 ESP Fit Center 6637 is at 3.810780 -3.219823 2.861523 ESP Fit Center 6638 is at 4.202412 -3.077280 2.861523 ESP Fit Center 6639 is at 4.521674 -2.809388 2.861523 ESP Fit Center 6640 is at 4.730058 -2.448457 2.861523 ESP Fit Center 6641 is at 5.129747 -2.038022 2.592900 ESP Fit Center 6642 is at 2.089272 -2.245996 2.592900 ESP Fit Center 6643 is at 2.201493 -2.646520 2.592900 ESP Fit Center 6644 is at 2.417613 -3.001915 2.592900 ESP Fit Center 6645 is at 2.721604 -3.285822 2.592900 ESP Fit Center 6646 is at 3.090918 -3.477185 2.592900 ESP Fit Center 6647 is at 3.498167 -3.561812 2.592900 ESP Fit Center 6648 is at 3.913145 -3.533427 2.592900 ESP Fit Center 6649 is at 4.305077 -3.394134 2.592900 ESP Fit Center 6650 is at 4.644895 -3.154265 2.592900 ESP Fit Center 6651 is at 4.907395 -2.831609 2.592900 ESP Fit Center 6652 is at 5.073109 -2.450096 2.592900 ESP Fit Center 6653 is at 1.914733 -2.652282 2.265581 ESP Fit Center 6654 is at 2.101882 -3.024926 2.265581 ESP Fit Center 6655 is at 2.369924 -3.344367 2.265581 ESP Fit Center 6656 is at 2.704409 -3.593382 2.265581 ESP Fit Center 6657 is at 3.087305 -3.758547 2.265581 ESP Fit Center 6658 is at 3.497970 -3.830958 2.265581 ESP Fit Center 6659 is at 3.914264 -3.806712 2.265581 ESP Fit Center 6660 is at 4.313746 -3.687115 2.265581 ESP Fit Center 6661 is at 4.674878 -3.478615 2.265581 ESP Fit Center 6662 is at 4.978193 -3.192452 2.265581 ESP Fit Center 6663 is at 5.207338 -2.844054 2.265581 ESP Fit Center 6664 is at 5.349960 -2.452202 2.265581 ESP Fit Center 6665 is at 1.779344 -2.849698 1.892145 ESP Fit Center 6666 is at 1.987939 -3.210995 1.892145 ESP Fit Center 6667 is at 2.267093 -3.521027 1.892145 ESP Fit Center 6668 is at 2.604607 -3.766245 1.892145 ESP Fit Center 6669 is at 2.985729 -3.935931 1.892145 ESP Fit Center 6670 is at 3.393802 -4.022670 1.892145 ESP Fit Center 6671 is at 3.810991 -4.022670 1.892145 ESP Fit Center 6672 is at 4.219065 -3.935931 1.892145 ESP Fit Center 6673 is at 4.600187 -3.766245 1.892145 ESP Fit Center 6674 is at 4.937700 -3.521027 1.892145 ESP Fit Center 6675 is at 5.216855 -3.210995 1.892145 ESP Fit Center 6676 is at 5.425449 -2.849698 1.892145 ESP Fit Center 6677 is at 1.840931 -3.214996 1.486944 ESP Fit Center 6678 is at 2.104394 -3.536025 1.486944 ESP Fit Center 6679 is at 2.425423 -3.799487 1.486944 ESP Fit Center 6680 is at 2.791683 -3.995258 1.486944 ESP Fit Center 6681 is at 3.189099 -4.115812 1.486944 ESP Fit Center 6682 is at 3.602397 -4.156518 1.486944 ESP Fit Center 6683 is at 4.015695 -4.115812 1.486944 ESP Fit Center 6684 is at 4.413110 -3.995258 1.486944 ESP Fit Center 6685 is at 4.779370 -3.799487 1.486944 ESP Fit Center 6686 is at 5.100400 -3.536025 1.486944 ESP Fit Center 6687 is at 1.904522 -3.373246 1.065549 ESP Fit Center 6688 is at 2.187897 -3.670441 1.065549 ESP Fit Center 6689 is at 2.522397 -3.908637 1.065549 ESP Fit Center 6690 is at 2.895930 -4.079224 1.065549 ESP Fit Center 6691 is at 3.294997 -4.176037 1.065549 ESP Fit Center 6692 is at 3.705174 -4.195576 1.065549 ESP Fit Center 6693 is at 4.111636 -4.137135 1.065549 ESP Fit Center 6694 is at 4.499693 -4.002827 1.065549 ESP Fit Center 6695 is at 4.855320 -3.797506 1.065549 ESP Fit Center 6696 is at 2.104394 -3.536025 0.644154 ESP Fit Center 6697 is at 2.425423 -3.799487 0.644154 ESP Fit Center 6698 is at 2.791683 -3.995258 0.644154 ESP Fit Center 6699 is at 3.189099 -4.115812 0.644154 ESP Fit Center 6700 is at 3.602397 -4.156518 0.644154 ESP Fit Center 6701 is at 4.015695 -4.115812 0.644154 ESP Fit Center 6702 is at 4.413110 -3.995258 0.644154 ESP Fit Center 6703 is at 2.267093 -3.521027 0.238953 ESP Fit Center 6704 is at 2.604607 -3.766245 0.238953 ESP Fit Center 6705 is at 2.985729 -3.935931 0.238953 ESP Fit Center 6706 is at 3.393802 -4.022670 0.238953 ESP Fit Center 6707 is at 3.810991 -4.022670 0.238953 ESP Fit Center 6708 is at 4.219065 -3.935931 0.238953 ESP Fit Center 6709 is at 2.704409 -3.593382 -0.134483 ESP Fit Center 6710 is at 3.087305 -3.758547 -0.134483 ESP Fit Center 6711 is at 3.497970 -3.830958 -0.134483 ESP Fit Center 6712 is at 3.914264 -3.806712 -0.134483 ESP Fit Center 6713 is at 3.976192 -0.332219 3.385981 ESP Fit Center 6714 is at 4.397587 -0.332219 3.344477 ESP Fit Center 6715 is at 4.186890 0.032720 3.344477 ESP Fit Center 6716 is at 3.765495 0.032720 3.344477 ESP Fit Center 6717 is at 3.554797 -0.332219 3.344477 ESP Fit Center 6718 is at 3.765495 -0.697158 3.344477 ESP Fit Center 6719 is at 4.186890 -0.697158 3.344477 ESP Fit Center 6720 is at 4.802788 -0.332219 3.221561 ESP Fit Center 6721 is at 4.692045 0.081079 3.221561 ESP Fit Center 6722 is at 4.389490 0.383634 3.221561 ESP Fit Center 6723 is at 3.976192 0.494377 3.221561 ESP Fit Center 6724 is at 3.562894 0.383634 3.221561 ESP Fit Center 6725 is at 3.260339 0.081079 3.221561 ESP Fit Center 6726 is at 3.149596 -0.332219 3.221561 ESP Fit Center 6727 is at 4.389490 -1.048072 3.221561 ESP Fit Center 6728 is at 4.692045 -0.745517 3.221561 ESP Fit Center 6729 is at 5.176224 -0.332219 3.021956 ESP Fit Center 6730 is at 5.103853 0.078216 3.021956 ESP Fit Center 6731 is at 4.895470 0.439147 3.021956 ESP Fit Center 6732 is at 4.576208 0.707039 3.021956 ESP Fit Center 6733 is at 4.184575 0.849582 3.021956 ESP Fit Center 6734 is at 3.767809 0.849582 3.021956 ESP Fit Center 6735 is at 3.376176 0.707039 3.021956 ESP Fit Center 6736 is at 3.056914 0.439147 3.021956 ESP Fit Center 6737 is at 2.848531 0.078216 3.021956 ESP Fit Center 6738 is at 4.895470 -1.103584 3.021956 ESP Fit Center 6739 is at 5.103853 -0.742654 3.021956 ESP Fit Center 6740 is at 5.503543 -0.332219 2.753332 ESP Fit Center 6741 is at 5.446904 0.079855 2.753332 ESP Fit Center 6742 is at 5.281190 0.461368 2.753332 ESP Fit Center 6743 is at 5.018690 0.784024 2.753332 ESP Fit Center 6744 is at 4.678873 1.023893 2.753332 ESP Fit Center 6745 is at 4.286941 1.163186 2.753332 ESP Fit Center 6746 is at 3.871962 1.191571 2.753332 ESP Fit Center 6747 is at 3.464713 1.106944 2.753332 ESP Fit Center 6748 is at 3.095399 0.915581 2.753332 ESP Fit Center 6749 is at 2.791409 0.631674 2.753332 ESP Fit Center 6750 is at 5.281190 -1.125806 2.753332 ESP Fit Center 6751 is at 5.446904 -0.744293 2.753332 ESP Fit Center 6752 is at 4.687541 1.316874 2.426013 ESP Fit Center 6753 is at 4.288060 1.436471 2.426013 ESP Fit Center 6754 is at 5.581133 -1.138251 2.426013 ESP Fit Center 6755 is at 5.723756 -0.746399 2.426013 ESP Fit Center 6756 is at 5.745139 -2.234683 1.999806 ESP Fit Center 6757 is at 6.162312 -2.122902 1.999806 ESP Fit Center 6758 is at 5.327390 -3.769506 -1.793821 ESP Fit Center 6759 is at 7.291504 -3.243223 -1.793821 ESP Fit Center 6760 is at 5.434274 -3.562449 -2.155067 ESP Fit Center 6761 is at 5.849074 -3.582209 -2.155067 ESP Fit Center 6762 is at 6.260118 -3.523109 -2.155067 ESP Fit Center 6763 is at 6.652549 -3.387288 -2.155067 ESP Fit Center 6764 is at 7.012184 -3.179653 -2.155067 ESP Fit Center 6765 is at 7.326024 -2.907708 -2.155067 ESP Fit Center 6766 is at 5.320305 -3.261658 -2.477235 ESP Fit Center 6767 is at 5.745139 -3.309525 -2.477235 ESP Fit Center 6768 is at 6.169973 -3.261658 -2.477235 ESP Fit Center 6769 is at 6.573505 -3.120456 -2.477235 ESP Fit Center 6770 is at 6.935498 -2.893000 -2.477235 ESP Fit Center 6771 is at 7.237802 -2.590696 -2.477235 ESP Fit Center 6772 is at 7.332159 -1.400337 -2.752393 ESP Fit Center 6773 is at 7.278083 -0.989586 -2.752393 ESP Fit Center 6774 is at 6.155890 0.132607 -2.752393 ESP Fit Center 6775 is at 5.334388 -2.933281 -2.752393 ESP Fit Center 6776 is at 5.745139 -2.987357 -2.752393 ESP Fit Center 6777 is at 6.155890 -2.933281 -2.752393 ESP Fit Center 6778 is at 6.538649 -2.774737 -2.752393 ESP Fit Center 6779 is at 6.867332 -2.522530 -2.752393 ESP Fit Center 6780 is at 7.119539 -2.193847 -2.752393 ESP Fit Center 6781 is at 7.278083 -1.811088 -2.752393 ESP Fit Center 6782 is at 6.970913 -1.400337 -2.973764 ESP Fit Center 6783 is at 6.896990 -0.981097 -2.973764 ESP Fit Center 6784 is at 6.684137 -0.612424 -2.973764 ESP Fit Center 6785 is at 6.358026 -0.338785 -2.973764 ESP Fit Center 6786 is at 5.957992 -0.193185 -2.973764 ESP Fit Center 6787 is at 5.532285 -2.607489 -2.973764 ESP Fit Center 6788 is at 5.957992 -2.607489 -2.973764 ESP Fit Center 6789 is at 6.358026 -2.461889 -2.973764 ESP Fit Center 6790 is at 6.684137 -2.188249 -2.973764 ESP Fit Center 6791 is at 6.896990 -1.819576 -2.973764 ESP Fit Center 6792 is at 6.579485 -1.400337 -3.135899 ESP Fit Center 6793 is at 6.467704 -0.983164 -3.135899 ESP Fit Center 6794 is at 6.162312 -0.677772 -3.135899 ESP Fit Center 6795 is at 5.745139 -0.565991 -3.135899 ESP Fit Center 6796 is at 5.327966 -2.122902 -3.135899 ESP Fit Center 6797 is at 5.745139 -2.234683 -3.135899 ESP Fit Center 6798 is at 6.162312 -2.122902 -3.135899 ESP Fit Center 6799 is at 6.467704 -1.817510 -3.135899 ESP Fit Center 6800 is at 6.167512 -1.400337 -3.234805 ESP Fit Center 6801 is at 5.956325 -1.034551 -3.234805 ESP Fit Center 6802 is at 5.533952 -1.034551 -3.234805 ESP Fit Center 6803 is at 5.533952 -1.766123 -3.234805 ESP Fit Center 6804 is at 5.956325 -1.766123 -3.234805 ESP Fit Center 6805 is at 5.745139 -1.400337 -3.268047 ESP Fit Center 6806 is at 4.843193 1.681844 -2.120748 ESP Fit Center 6807 is at 4.435120 1.768583 -2.120748 ESP Fit Center 6808 is at 4.017930 1.768583 -2.120748 ESP Fit Center 6809 is at 5.299007 1.224528 -2.494183 ESP Fit Center 6810 is at 4.937874 1.433028 -2.494183 ESP Fit Center 6811 is at 4.538393 1.552625 -2.494183 ESP Fit Center 6812 is at 4.122098 1.576871 -2.494183 ESP Fit Center 6813 is at 3.711434 1.504460 -2.494183 ESP Fit Center 6814 is at 3.328538 1.339295 -2.494183 ESP Fit Center 6815 is at 2.994053 1.090280 -2.494183 ESP Fit Center 6816 is at 2.726010 0.770839 -2.494183 ESP Fit Center 6817 is at 2.538861 0.398195 -2.494183 ESP Fit Center 6818 is at 2.442694 -0.007565 -2.494183 ESP Fit Center 6819 is at 5.697237 0.196010 -2.821502 ESP Fit Center 6820 is at 5.531523 0.577522 -2.821502 ESP Fit Center 6821 is at 5.269023 0.900178 -2.821502 ESP Fit Center 6822 is at 4.929206 1.140047 -2.821502 ESP Fit Center 6823 is at 4.537274 1.279340 -2.821502 ESP Fit Center 6824 is at 4.122295 1.307725 -2.821502 ESP Fit Center 6825 is at 3.715046 1.223098 -2.821502 ESP Fit Center 6826 is at 3.345732 1.031735 -2.821502 ESP Fit Center 6827 is at 3.041742 0.747828 -2.821502 ESP Fit Center 6828 is at 2.825622 0.392433 -2.821502 ESP Fit Center 6829 is at 2.713400 -0.008090 -2.821502 ESP Fit Center 6830 is at 2.713400 -0.424039 -2.821502 ESP Fit Center 6831 is at 5.426557 -0.216065 -3.090126 ESP Fit Center 6832 is at 5.354186 0.194370 -3.090126 ESP Fit Center 6833 is at 5.145803 0.555301 -3.090126 ESP Fit Center 6834 is at 4.826541 0.823193 -3.090126 ESP Fit Center 6835 is at 4.434908 0.965736 -3.090126 ESP Fit Center 6836 is at 4.018142 0.965736 -3.090126 ESP Fit Center 6837 is at 3.626509 0.823193 -3.090126 ESP Fit Center 6838 is at 3.307247 0.555301 -3.090126 ESP Fit Center 6839 is at 3.098864 0.194370 -3.090126 ESP Fit Center 6840 is at 3.026493 -0.216065 -3.090126 ESP Fit Center 6841 is at 5.053121 -0.216065 -3.289731 ESP Fit Center 6842 is at 4.942378 0.197233 -3.289731 ESP Fit Center 6843 is at 4.639823 0.499789 -3.289731 ESP Fit Center 6844 is at 4.226525 0.610532 -3.289731 ESP Fit Center 6845 is at 3.813227 0.499789 -3.289731 ESP Fit Center 6846 is at 3.510672 0.197233 -3.289731 ESP Fit Center 6847 is at 3.399929 -0.216065 -3.289731 ESP Fit Center 6848 is at 3.510672 -0.629363 -3.289731 ESP Fit Center 6849 is at 4.647920 -0.216065 -3.412648 ESP Fit Center 6850 is at 4.437223 0.148874 -3.412648 ESP Fit Center 6851 is at 4.015828 0.148874 -3.412648 ESP Fit Center 6852 is at 3.805130 -0.216065 -3.412648 ESP Fit Center 6853 is at 4.015828 -0.581004 -3.412648 ESP Fit Center 6854 is at 4.437223 -0.581004 -3.412648 ESP Fit Center 6855 is at 4.226525 -0.216065 -3.454151 ESP Fit Center 6856 is at 2.587145 -3.417225 -0.537870 ESP Fit Center 6857 is at 2.924659 -3.662443 -0.537870 ESP Fit Center 6858 is at 3.305781 -3.832129 -0.537870 ESP Fit Center 6859 is at 3.713854 -3.918868 -0.537870 ESP Fit Center 6860 is at 4.131044 -3.918868 -0.537870 ESP Fit Center 6861 is at 2.160984 -3.111193 -0.943071 ESP Fit Center 6862 is at 2.424446 -3.432223 -0.943071 ESP Fit Center 6863 is at 2.745476 -3.695685 -0.943071 ESP Fit Center 6864 is at 3.111736 -3.891455 -0.943071 ESP Fit Center 6865 is at 3.509151 -4.012010 -0.943071 ESP Fit Center 6866 is at 3.922449 -4.052716 -0.943071 ESP Fit Center 6867 is at 4.335747 -4.012010 -0.943071 ESP Fit Center 6868 is at 2.002564 -2.923989 -1.364466 ESP Fit Center 6869 is at 2.224574 -3.269443 -1.364466 ESP Fit Center 6870 is at 2.507950 -3.566639 -1.364466 ESP Fit Center 6871 is at 2.842449 -3.804835 -1.364466 ESP Fit Center 6872 is at 3.215982 -3.975422 -1.364466 ESP Fit Center 6873 is at 3.615049 -4.072234 -1.364466 ESP Fit Center 6874 is at 4.025226 -4.091773 -1.364466 ESP Fit Center 6875 is at 4.431688 -4.033333 -1.364466 ESP Fit Center 6876 is at 4.819745 -3.899025 -1.364466 ESP Fit Center 6877 is at 1.844659 -2.347518 -1.785861 ESP Fit Center 6878 is at 1.965214 -2.744933 -1.785861 ESP Fit Center 6879 is at 2.160984 -3.111193 -1.785861 ESP Fit Center 6880 is at 2.424446 -3.432223 -1.785861 ESP Fit Center 6881 is at 2.745476 -3.695685 -1.785861 ESP Fit Center 6882 is at 3.111736 -3.891455 -1.785861 ESP Fit Center 6883 is at 3.509151 -4.012010 -1.785861 ESP Fit Center 6884 is at 3.922449 -4.052716 -1.785861 ESP Fit Center 6885 is at 4.335747 -4.012010 -1.785861 ESP Fit Center 6886 is at 4.733162 -3.891455 -1.785861 ESP Fit Center 6887 is at 1.970477 -1.519315 -2.191062 ESP Fit Center 6888 is at 1.926869 -1.934220 -2.191062 ESP Fit Center 6889 is at 1.970477 -2.349124 -2.191062 ESP Fit Center 6890 is at 2.099396 -2.745895 -2.191062 ESP Fit Center 6891 is at 2.307991 -3.107192 -2.191062 ESP Fit Center 6892 is at 2.587145 -3.417225 -2.191062 ESP Fit Center 6893 is at 2.924659 -3.662443 -2.191062 ESP Fit Center 6894 is at 3.305781 -3.832129 -2.191062 ESP Fit Center 6895 is at 3.713854 -3.918868 -2.191062 ESP Fit Center 6896 is at 4.131044 -3.918868 -2.191062 ESP Fit Center 6897 is at 4.539117 -3.832129 -2.191062 ESP Fit Center 6898 is at 4.920239 -3.662443 -2.191062 ESP Fit Center 6899 is at 2.234785 -1.319960 -2.564498 ESP Fit Center 6900 is at 2.138618 -1.725720 -2.564498 ESP Fit Center 6901 is at 2.138618 -2.142720 -2.564498 ESP Fit Center 6902 is at 2.234785 -2.548479 -2.564498 ESP Fit Center 6903 is at 2.421934 -2.921124 -2.564498 ESP Fit Center 6904 is at 2.689977 -3.240564 -2.564498 ESP Fit Center 6905 is at 3.024462 -3.489579 -2.564498 ESP Fit Center 6906 is at 3.407358 -3.654744 -2.564498 ESP Fit Center 6907 is at 3.818022 -3.727156 -2.564498 ESP Fit Center 6908 is at 4.234317 -3.702909 -2.564498 ESP Fit Center 6909 is at 4.633798 -3.583312 -2.564498 ESP Fit Center 6910 is at 4.994930 -3.374812 -2.564498 ESP Fit Center 6911 is at 2.521546 -1.325722 -2.891817 ESP Fit Center 6912 is at 2.409324 -1.726246 -2.891817 ESP Fit Center 6913 is at 2.409324 -2.142194 -2.891817 ESP Fit Center 6914 is at 2.521546 -2.542718 -2.891817 ESP Fit Center 6915 is at 2.737666 -2.898112 -2.891817 ESP Fit Center 6916 is at 3.041656 -3.182019 -2.891817 ESP Fit Center 6917 is at 3.410970 -3.373383 -2.891817 ESP Fit Center 6918 is at 3.818219 -3.458010 -2.891817 ESP Fit Center 6919 is at 4.233198 -3.429624 -2.891817 ESP Fit Center 6920 is at 4.625130 -3.290332 -2.891817 ESP Fit Center 6921 is at 4.964947 -3.050463 -2.891817 ESP Fit Center 6922 is at 5.227447 -2.727807 -2.891817 ESP Fit Center 6923 is at 3.003171 -1.162854 -3.160441 ESP Fit Center 6924 is at 2.794788 -1.523785 -3.160441 ESP Fit Center 6925 is at 2.722417 -1.934220 -3.160441 ESP Fit Center 6926 is at 2.794788 -2.344655 -3.160441 ESP Fit Center 6927 is at 3.003171 -2.705585 -3.160441 ESP Fit Center 6928 is at 3.322433 -2.973478 -3.160441 ESP Fit Center 6929 is at 3.714066 -3.116020 -3.160441 ESP Fit Center 6930 is at 4.130832 -3.116020 -3.160441 ESP Fit Center 6931 is at 4.522465 -2.973478 -3.160441 ESP Fit Center 6932 is at 4.841727 -2.705585 -3.160441 ESP Fit Center 6933 is at 5.050110 -2.344655 -3.160441 ESP Fit Center 6934 is at 4.749045 -1.934220 -3.360046 ESP Fit Center 6935 is at 3.509151 -1.218366 -3.360046 ESP Fit Center 6936 is at 3.206596 -1.520922 -3.360046 ESP Fit Center 6937 is at 3.095853 -1.934220 -3.360046 ESP Fit Center 6938 is at 3.206596 -2.347518 -3.360046 ESP Fit Center 6939 is at 3.509151 -2.650073 -3.360046 ESP Fit Center 6940 is at 3.922449 -2.760816 -3.360046 ESP Fit Center 6941 is at 4.335747 -2.650073 -3.360046 ESP Fit Center 6942 is at 4.638302 -2.347518 -3.360046 ESP Fit Center 6943 is at 4.343844 -1.934220 -3.482962 ESP Fit Center 6944 is at 4.133146 -1.569281 -3.482962 ESP Fit Center 6945 is at 3.711751 -1.569281 -3.482962 ESP Fit Center 6946 is at 3.501054 -1.934220 -3.482962 ESP Fit Center 6947 is at 3.711751 -2.299159 -3.482962 ESP Fit Center 6948 is at 4.133146 -2.299159 -3.482962 ESP Fit Center 6949 is at 3.922449 -1.934220 -3.524466 ESP Fit Center 6950 is at 5.779338 -2.688881 1.832675 ESP Fit Center 6951 is at 6.200734 -2.688881 1.832675 ESP Fit Center 6952 is at 5.576738 -3.039796 1.709759 ESP Fit Center 6953 is at 5.990036 -3.150538 1.709759 ESP Fit Center 6954 is at 6.403334 -3.039796 1.709759 ESP Fit Center 6955 is at 6.705889 -2.737240 1.709759 ESP Fit Center 6956 is at 5.390020 -3.363200 1.510153 ESP Fit Center 6957 is at 5.781653 -3.505743 1.510153 ESP Fit Center 6958 is at 6.198419 -3.505743 1.510153 ESP Fit Center 6959 is at 6.590052 -3.363200 1.510153 ESP Fit Center 6960 is at 6.909314 -3.095308 1.510153 ESP Fit Center 6961 is at 5.478557 -3.763105 1.241529 ESP Fit Center 6962 is 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0.135574 ESP Fit Center 6981 is at 4.813063 -4.085407 0.135574 ESP Fit Center 6982 is at 5.179323 -4.281178 0.135574 ESP Fit Center 6983 is at 5.576738 -4.401732 0.135574 ESP Fit Center 6984 is at 5.990036 -4.442438 0.135574 ESP Fit Center 6985 is at 6.403334 -4.401732 0.135574 ESP Fit Center 6986 is at 6.800749 -4.281178 0.135574 ESP Fit Center 6987 is at 7.167009 -4.085407 0.135574 ESP Fit Center 6988 is at 7.488039 -3.821945 0.135574 ESP Fit Center 6989 is at 4.575537 -3.956361 -0.285821 ESP Fit Center 6990 is at 4.910036 -4.194557 -0.285821 ESP Fit Center 6991 is at 5.283569 -4.365144 -0.285821 ESP Fit Center 6992 is at 5.682636 -4.461957 -0.285821 ESP Fit Center 6993 is at 6.092813 -4.481496 -0.285821 ESP Fit Center 6994 is at 6.499275 -4.423055 -0.285821 ESP Fit Center 6995 is at 6.887332 -4.288747 -0.285821 ESP Fit Center 6996 is at 7.242959 -4.083426 -0.285821 ESP Fit Center 6997 is at 7.553301 -3.814513 -0.285821 ESP Fit Center 6998 is at 4.813063 -4.085407 -0.707216 ESP Fit Center 6999 is at 5.179323 -4.281178 -0.707216 ESP Fit Center 7000 is at 5.576738 -4.401732 -0.707216 ESP Fit Center 7001 is at 5.990036 -4.442438 -0.707216 ESP Fit Center 7002 is at 6.403334 -4.401732 -0.707216 ESP Fit Center 7003 is at 6.800749 -4.281178 -0.707216 ESP Fit Center 7004 is at 7.167009 -4.085407 -0.707216 ESP Fit Center 7005 is at 7.488039 -3.821945 -0.707216 ESP Fit Center 7006 is at 4.992246 -4.052165 -1.112417 ESP Fit Center 7007 is at 5.373368 -4.221851 -1.112417 ESP Fit Center 7008 is at 5.781441 -4.308590 -1.112417 ESP Fit Center 7009 is at 6.198631 -4.308590 -1.112417 ESP Fit Center 7010 is at 6.606704 -4.221851 -1.112417 ESP Fit Center 7011 is at 6.987826 -4.052165 -1.112417 ESP Fit Center 7012 is at 7.325339 -3.806947 -1.112417 ESP Fit Center 7013 is at 5.092049 -3.879302 -1.485853 ESP Fit Center 7014 is at 5.474945 -4.044467 -1.485853 ESP Fit Center 7015 is at 5.885609 -4.116878 -1.485853 ESP Fit Center 7016 is at 6.301904 -4.092632 -1.485853 ESP Fit Center 7017 is at 6.701385 -3.973035 -1.485853 ESP Fit Center 7018 is at 7.062517 -3.764535 -1.485853 ESP Fit Center 7019 is at 7.365832 -3.478372 -1.485853 ESP Fit Center 7020 is at 5.885806 -3.847732 -1.813172 ESP Fit Center 7021 is at 6.300785 -3.819347 -1.813172 ESP Fit Center 7022 is at 6.692717 -3.680054 -1.813172 ESP Fit Center 7023 is at 7.032534 -3.440185 -1.813172 ESP Fit Center 7024 is at -4.042254 2.837276 1.503882 ESP Fit Center 7025 is at -4.459021 2.837276 1.503882 ESP Fit Center 7026 is at -4.850654 2.694733 1.503882 ESP Fit Center 7027 is at -3.939889 3.150880 1.235258 ESP Fit Center 7028 is at -4.354868 3.179265 1.235258 ESP Fit Center 7029 is at -4.762116 3.094638 1.235258 ESP Fit Center 7030 is at -5.131431 2.903275 1.235258 ESP Fit Center 7031 is at -3.539289 3.304568 0.907939 ESP Fit Center 7032 is at -3.938770 3.424165 0.907939 ESP Fit Center 7033 is at -4.355064 3.448411 0.907939 ESP Fit Center 7034 is at -4.765729 3.376000 0.907939 ESP Fit Center 7035 is at -5.148625 3.210835 0.907939 ESP Fit Center 7036 is at -5.483110 2.961820 0.907939 ESP Fit Center 7037 is at -3.633970 3.553384 0.534504 ESP Fit Center 7038 is at -4.042043 3.640123 0.534504 ESP Fit Center 7039 is at -4.459233 3.640123 0.534504 ESP Fit Center 7040 is at -4.867306 3.553384 0.534504 ESP Fit Center 7041 is at -5.248428 3.383698 0.534504 ESP Fit Center 7042 is at -5.585941 3.138480 0.534504 ESP Fit Center 7043 is at -3.439924 3.612710 0.129303 ESP Fit Center 7044 is at -3.837340 3.733265 0.129303 ESP Fit Center 7045 is at -4.250638 3.773971 0.129303 ESP Fit Center 7046 is at -4.663936 3.733265 0.129303 ESP Fit Center 7047 is at -5.061351 3.612710 0.129303 ESP Fit Center 7048 is at -5.427611 3.416940 0.129303 ESP Fit Center 7049 is at -5.748641 3.153478 0.129303 ESP Fit Center 7050 is at -6.012103 2.832449 0.129303 ESP Fit Center 7051 is at -3.741398 3.754588 -0.292093 ESP Fit Center 7052 is at -4.147861 3.813029 -0.292093 ESP Fit Center 7053 is at -4.558038 3.793489 -0.292093 ESP Fit Center 7054 is at -4.957105 3.696677 -0.292093 ESP Fit Center 7055 is at -5.330638 3.526090 -0.292093 ESP Fit Center 7056 is at -5.665137 3.287894 -0.292093 ESP Fit Center 7057 is at -5.948512 2.990699 -0.292093 ESP Fit Center 7058 is at -3.439924 3.612710 -0.713488 ESP Fit Center 7059 is at -3.837340 3.733265 -0.713488 ESP Fit Center 7060 is at -4.250638 3.773971 -0.713488 ESP Fit Center 7061 is at -4.663936 3.733265 -0.713488 ESP Fit Center 7062 is at -5.061351 3.612710 -0.713488 ESP Fit Center 7063 is at -5.427611 3.416940 -0.713488 ESP Fit Center 7064 is at -5.748641 3.153478 -0.713488 ESP Fit Center 7065 is at -3.633970 3.553384 -1.118689 ESP Fit Center 7066 is at -4.042043 3.640123 -1.118689 ESP Fit Center 7067 is at -4.459233 3.640123 -1.118689 ESP Fit Center 7068 is at -4.867306 3.553384 -1.118689 ESP Fit Center 7069 is at -5.248428 3.383698 -1.118689 ESP Fit Center 7070 is at -5.585941 3.138480 -1.118689 ESP Fit Center 7071 is at -3.539289 3.304568 -1.492124 ESP Fit Center 7072 is at -3.938770 3.424165 -1.492124 ESP Fit Center 7073 is at -4.355064 3.448411 -1.492124 ESP Fit Center 7074 is at -4.765729 3.376000 -1.492124 ESP Fit Center 7075 is at -5.148625 3.210835 -1.492124 ESP Fit Center 7076 is at -3.547957 3.011587 -1.819443 ESP Fit Center 7077 is at -3.939889 3.150880 -1.819443 ESP Fit Center 7078 is at -4.354868 3.179265 -1.819443 ESP Fit Center 7079 is at -4.762116 3.094638 -1.819443 ESP Fit Center 7080 is at -5.131431 2.903275 -1.819443 ESP Fit Center 7081 is at -3.650622 2.694733 -2.088067 ESP Fit Center 7082 is at -4.042254 2.837276 -2.088067 ESP Fit Center 7083 is at -4.459021 2.837276 -2.088067 ESP Fit Center 7084 is at -4.850654 2.694733 -2.088067 ESP Fit Center 7085 is at -4.250638 2.482071 -2.287672 ESP Fit Center 7086 is at -4.663936 2.371328 -2.287672 ESP Fit Center 7087 is at 0.166463 5.022151 1.705604 ESP Fit Center 7088 is at -0.250303 5.022151 1.705604 ESP Fit Center 7089 is at -0.641936 4.879609 1.705604 ESP Fit Center 7090 is at -0.961197 4.611716 1.705604 ESP Fit Center 7091 is at -1.169581 4.250786 1.705604 ESP Fit Center 7092 is at 0.660761 5.196463 1.436981 ESP Fit Center 7093 is at 0.268829 5.335756 1.436981 ESP Fit Center 7094 is at -0.146150 5.364141 1.436981 ESP Fit Center 7095 is at -0.553398 5.279514 1.436981 ESP Fit Center 7096 is at -0.922713 5.088150 1.436981 ESP Fit Center 7097 is at -1.226703 4.804244 1.436981 ESP Fit Center 7098 is at -1.442823 4.448849 1.436981 ESP Fit Center 7099 is at -1.555045 4.048325 1.436981 ESP Fit Center 7100 is at 0.669429 5.489444 1.109662 ESP Fit Center 7101 is at 0.269948 5.609040 1.109662 ESP Fit Center 7102 is at -0.146346 5.633287 1.109662 ESP Fit Center 7103 is at -0.557011 5.560876 1.109662 ESP Fit Center 7104 is at -0.939907 5.395710 1.109662 ESP Fit Center 7105 is at -1.274392 5.146695 1.109662 ESP Fit Center 7106 is at -1.542435 4.827255 1.109662 ESP Fit Center 7107 is at -1.729584 4.454610 1.109662 ESP Fit Center 7108 is at 0.955870 5.568574 0.736226 ESP Fit Center 7109 is at 0.574748 5.738260 0.736226 ESP Fit Center 7110 is at 0.166675 5.824999 0.736226 ESP Fit Center 7111 is at -0.250515 5.824999 0.736226 ESP Fit Center 7112 is at -0.658588 5.738260 0.736226 ESP Fit Center 7113 is at -1.039710 5.568574 0.736226 ESP Fit Center 7114 is at -1.377223 5.323356 0.736226 ESP Fit Center 7115 is at -1.656378 5.013323 0.736226 ESP Fit Center 7116 is at -1.864973 4.652026 0.736226 ESP Fit Center 7117 is at -1.993891 4.255255 0.736226 ESP Fit Center 7118 is at 1.135054 5.601816 0.331025 ESP Fit Center 7119 is at 0.768794 5.797586 0.331025 ESP Fit Center 7120 is at 0.371378 5.918141 0.331025 ESP Fit Center 7121 is at -0.041920 5.958847 0.331025 ESP Fit Center 7122 is at -0.455218 5.918141 0.331025 ESP Fit Center 7123 is at -0.852633 5.797586 0.331025 ESP Fit Center 7124 is at -1.218893 5.601816 0.331025 ESP Fit Center 7125 is at -1.539923 5.338354 0.331025 ESP Fit Center 7126 is at -1.803385 5.017324 0.331025 ESP Fit Center 7127 is at -1.999155 4.651064 0.331025 ESP Fit Center 7128 is at 1.211003 5.599835 -0.090370 ESP Fit Center 7129 is at 0.855377 5.805156 -0.090370 ESP Fit Center 7130 is at 0.467319 5.939464 -0.090370 ESP Fit Center 7131 is at 0.060857 5.997904 -0.090370 ESP Fit Center 7132 is at -0.349320 5.978365 -0.090370 ESP Fit Center 7133 is at -0.748387 5.881553 -0.090370 ESP Fit Center 7134 is at -1.121920 5.710966 -0.090370 ESP Fit Center 7135 is at -1.456419 5.472770 -0.090370 ESP Fit Center 7136 is at -1.739795 5.175574 -0.090370 ESP Fit Center 7137 is at -1.961804 4.830120 -0.090370 ESP Fit Center 7138 is at -2.114425 4.448893 -0.090370 ESP Fit Center 7139 is at 1.135054 5.601816 -0.511765 ESP Fit Center 7140 is at 0.768794 5.797586 -0.511765 ESP Fit Center 7141 is at 0.371378 5.918141 -0.511765 ESP Fit Center 7142 is at -0.041920 5.958847 -0.511765 ESP Fit Center 7143 is at -0.455218 5.918141 -0.511765 ESP Fit Center 7144 is at -0.852633 5.797586 -0.511765 ESP Fit Center 7145 is at -1.218893 5.601816 -0.511765 ESP Fit Center 7146 is at -1.539923 5.338354 -0.511765 ESP Fit Center 7147 is at -1.803385 5.017324 -0.511765 ESP Fit Center 7148 is at -1.999155 4.651064 -0.511765 ESP Fit Center 7149 is at 1.293384 5.323356 -0.916966 ESP Fit Center 7150 is at 0.955870 5.568574 -0.916966 ESP Fit Center 7151 is at 0.574748 5.738260 -0.916966 ESP Fit Center 7152 is at 0.166675 5.824999 -0.916966 ESP Fit Center 7153 is at -0.250515 5.824999 -0.916966 ESP Fit Center 7154 is at -0.658588 5.738260 -0.916966 ESP Fit Center 7155 is at -1.039710 5.568574 -0.916966 ESP Fit Center 7156 is at -1.377223 5.323356 -0.916966 ESP Fit Center 7157 is at -1.656378 5.013323 -0.916966 ESP Fit Center 7158 is at -1.864973 4.652026 -0.916966 ESP Fit Center 7159 is at -1.993891 4.255255 -0.916966 ESP Fit Center 7160 is at 1.030562 5.280944 -1.290402 ESP Fit Center 7161 is at 0.669429 5.489444 -1.290402 ESP Fit Center 7162 is at 0.269948 5.609040 -1.290402 ESP Fit Center 7163 is at -0.146346 5.633287 -1.290402 ESP Fit Center 7164 is at -0.557011 5.560876 -1.290402 ESP Fit Center 7165 is at -0.939907 5.395710 -1.290402 ESP Fit Center 7166 is at -1.274392 5.146695 -1.290402 ESP Fit Center 7167 is at -1.542435 4.827255 -1.290402 ESP Fit Center 7168 is at -1.729584 4.454610 -1.290402 ESP Fit Center 7169 is at -1.825750 4.048851 -1.290402 ESP Fit Center 7170 is at 0.660761 5.196463 -1.617721 ESP Fit Center 7171 is at 0.268829 5.335756 -1.617721 ESP Fit Center 7172 is at -0.146150 5.364141 -1.617721 ESP Fit Center 7173 is at -0.553398 5.279514 -1.617721 ESP Fit Center 7174 is at -0.922713 5.088150 -1.617721 ESP Fit Center 7175 is at -1.226703 4.804244 -1.617721 ESP Fit Center 7176 is at -1.442823 4.448849 -1.617721 ESP Fit Center 7177 is at -1.555045 4.048325 -1.617721 ESP Fit Center 7178 is at 0.558096 4.879609 -1.886344 ESP Fit Center 7179 is at 0.166463 5.022151 -1.886344 ESP Fit Center 7180 is at -0.250303 5.022151 -1.886344 ESP Fit Center 7181 is at -0.641936 4.879609 -1.886344 ESP Fit Center 7182 is at -0.961197 4.611716 -1.886344 ESP Fit Center 7183 is at -1.169581 4.250786 -1.886344 ESP Fit Center 7184 is at -1.241952 3.840351 -1.886344 ESP Fit Center 7185 is at -0.041920 4.666947 -2.085950 ESP Fit Center 7186 is at -0.455218 4.556204 -2.085950 ESP Fit Center 7187 is at -0.757773 4.253649 -2.085950 ESP Fit Center 7188 is at 2.845668 4.413485 2.004994 ESP Fit Center 7189 is at 3.560030 4.108067 1.805388 ESP Fit Center 7190 is at 3.351647 4.468998 1.805388 ESP Fit Center 7191 is at 3.032385 4.736890 1.805388 ESP Fit Center 7192 is at 2.640753 4.879433 1.805388 ESP Fit Center 7193 is at 2.223986 4.879433 1.805388 ESP Fit Center 7194 is at 3.959720 3.697632 1.536765 ESP Fit Center 7195 is at 3.903082 4.109706 1.536765 ESP Fit Center 7196 is at 3.737368 4.491219 1.536765 ESP Fit Center 7197 is at 3.474868 4.813875 1.536765 ESP Fit Center 7198 is at 3.135050 5.053744 1.536765 ESP Fit Center 7199 is at 2.743118 5.193037 1.536765 ESP Fit Center 7200 is at 2.328139 5.221422 1.536765 ESP Fit Center 7201 is at 1.920891 5.136795 1.536765 ESP Fit Center 7202 is at 4.228344 3.697632 1.209446 ESP Fit Center 7203 is at 4.179933 4.111812 1.209446 ESP Fit Center 7204 is at 4.037311 4.503664 1.209446 ESP Fit Center 7205 is at 3.808166 4.852062 1.209446 ESP Fit Center 7206 is at 3.504851 5.138225 1.209446 ESP Fit Center 7207 is at 3.143719 5.346725 1.209446 ESP Fit Center 7208 is at 2.744237 5.466322 1.209446 ESP Fit Center 7209 is at 2.327943 5.490568 1.209446 ESP Fit Center 7210 is at 1.917278 5.418157 1.209446 ESP Fit Center 7211 is at 1.534382 5.252991 1.209446 ESP Fit Center 7212 is at 4.427949 3.697632 0.836010 ESP Fit Center 7213 is at 4.384341 4.112536 0.836010 ESP Fit Center 7214 is at 4.255422 4.509307 0.836010 ESP Fit Center 7215 is at 4.046828 4.870604 0.836010 ESP Fit Center 7216 is at 3.767673 5.180637 0.836010 ESP Fit Center 7217 is at 3.430159 5.425855 0.836010 ESP Fit Center 7218 is at 3.049038 5.595541 0.836010 ESP Fit Center 7219 is at 2.640964 5.682280 0.836010 ESP Fit Center 7220 is at 2.223775 5.682280 0.836010 ESP Fit Center 7221 is at 1.815701 5.595541 0.836010 ESP Fit Center 7222 is at 1.434580 5.425855 0.836010 ESP Fit Center 7223 is at 4.550866 3.697632 0.430809 ESP Fit Center 7224 is at 4.510159 4.110930 0.430809 ESP Fit Center 7225 is at 4.389605 4.508345 0.430809 ESP Fit Center 7226 is at 4.193835 4.874605 0.430809 ESP Fit Center 7227 is at 3.930373 5.195635 0.430809 ESP Fit Center 7228 is at 3.609343 5.459097 0.430809 ESP Fit Center 7229 is at 3.243083 5.654867 0.430809 ESP Fit Center 7230 is at 2.845668 5.775422 0.430809 ESP Fit Center 7231 is at 2.432370 5.816128 0.430809 ESP Fit Center 7232 is at 2.019071 5.775422 0.430809 ESP Fit Center 7233 is at 1.621656 5.654867 0.430809 ESP Fit Center 7234 is at 4.592370 3.697632 0.009414 ESP Fit Center 7235 is at 4.553336 4.106415 0.009414 ESP Fit Center 7236 is at 4.437644 4.500423 0.009414 ESP Fit Center 7237 is at 4.249477 4.865416 0.009414 ESP Fit Center 7238 is at 3.995635 5.188203 0.009414 ESP Fit Center 7239 is at 3.685292 5.457116 0.009414 ESP Fit Center 7240 is at 3.329666 5.662437 0.009414 ESP Fit Center 7241 is at 2.941609 5.796745 0.009414 ESP Fit Center 7242 is at 2.535146 5.855185 0.009414 ESP Fit Center 7243 is at 2.124969 5.835646 0.009414 ESP Fit Center 7244 is at 1.725903 5.738834 0.009414 ESP Fit Center 7245 is at 1.352370 5.568247 0.009414 ESP Fit Center 7246 is at 4.550866 3.697632 -0.411981 ESP Fit Center 7247 is at 4.510159 4.110930 -0.411981 ESP Fit Center 7248 is at 4.389605 4.508345 -0.411981 ESP Fit Center 7249 is at 4.193835 4.874605 -0.411981 ESP Fit Center 7250 is at 3.930373 5.195635 -0.411981 ESP Fit Center 7251 is at 3.609343 5.459097 -0.411981 ESP Fit Center 7252 is at 3.243083 5.654867 -0.411981 ESP Fit Center 7253 is at 2.845668 5.775422 -0.411981 ESP Fit Center 7254 is at 2.432370 5.816128 -0.411981 ESP Fit Center 7255 is at 2.019071 5.775422 -0.411981 ESP Fit Center 7256 is at 1.621656 5.654867 -0.411981 ESP Fit Center 7257 is at 4.427949 3.697632 -0.817182 ESP Fit Center 7258 is at 4.384341 4.112536 -0.817182 ESP Fit Center 7259 is at 4.255422 4.509307 -0.817182 ESP Fit Center 7260 is at 4.046828 4.870604 -0.817182 ESP Fit Center 7261 is at 3.767673 5.180637 -0.817182 ESP Fit Center 7262 is at 3.430159 5.425855 -0.817182 ESP Fit Center 7263 is at 3.049038 5.595541 -0.817182 ESP Fit Center 7264 is at 2.640964 5.682280 -0.817182 ESP Fit Center 7265 is at 2.223775 5.682280 -0.817182 ESP Fit Center 7266 is at 1.815701 5.595541 -0.817182 ESP Fit Center 7267 is at 1.434580 5.425855 -0.817182 ESP Fit Center 7268 is at 4.384341 3.282728 -0.817182 ESP Fit Center 7269 is at 4.228344 3.697632 -1.190618 ESP Fit Center 7270 is at 4.179933 4.111812 -1.190618 ESP Fit Center 7271 is at 4.037311 4.503664 -1.190618 ESP Fit Center 7272 is at 3.808166 4.852062 -1.190618 ESP Fit Center 7273 is at 3.504851 5.138225 -1.190618 ESP Fit Center 7274 is at 3.143719 5.346725 -1.190618 ESP Fit Center 7275 is at 2.744237 5.466322 -1.190618 ESP Fit Center 7276 is at 2.327943 5.490568 -1.190618 ESP Fit Center 7277 is at 1.917278 5.418157 -1.190618 ESP Fit Center 7278 is at 1.534382 5.252991 -1.190618 ESP Fit Center 7279 is at 3.959720 3.697632 -1.517937 ESP Fit Center 7280 is at 3.903082 4.109706 -1.517937 ESP Fit Center 7281 is at 3.737368 4.491219 -1.517937 ESP Fit Center 7282 is at 3.474868 4.813875 -1.517937 ESP Fit Center 7283 is at 3.135050 5.053744 -1.517937 ESP Fit Center 7284 is at 2.743118 5.193037 -1.517937 ESP Fit Center 7285 is at 2.328139 5.221422 -1.517937 ESP Fit Center 7286 is at 1.920891 5.136795 -1.517937 ESP Fit Center 7287 is at 3.632401 3.697632 -1.786560 ESP Fit Center 7288 is at 3.560030 4.108067 -1.786560 ESP Fit Center 7289 is at 3.351647 4.468998 -1.786560 ESP Fit Center 7290 is at 3.032385 4.736890 -1.786560 ESP Fit Center 7291 is at 2.640753 4.879433 -1.786560 ESP Fit Center 7292 is at 2.223986 4.879433 -1.786560 ESP Fit Center 7293 is at 3.148223 4.110930 -1.986166 ESP Fit Center 7294 is at 2.845668 4.413485 -1.986166 ESP Fit Center 7295 is at 2.432370 4.524228 -1.986166 ESP Fit Center 7296 is at 6.588270 -0.413837 2.581874 ESP Fit Center 7297 is at 6.165897 -0.413837 2.548633 ESP Fit Center 7298 is at 6.377083 -0.779622 2.548633 ESP Fit Center 7299 is at 6.799456 -0.779622 2.548633 ESP Fit Center 7300 is at 5.865705 -0.831009 2.449727 ESP Fit Center 7301 is at 6.171097 -1.136401 2.449727 ESP Fit Center 7302 is at 6.588270 -1.248182 2.449727 ESP Fit Center 7303 is at 5.649272 -1.201749 2.287592 ESP Fit Center 7304 is at 5.975383 -1.475388 2.287592 ESP Fit Center 7305 is at 6.375416 -1.620989 2.287592 ESP Fit Center 7306 is at 6.177519 -1.946780 2.066220 ESP Fit Center 7307 is at 7.710462 0.708356 -2.302471 ESP Fit Center 7308 is at 7.740121 0.005403 -2.523843 ESP Fit Center 7309 is at 7.527267 0.374076 -2.523843 ESP Fit Center 7310 is at 7.201157 0.647715 -2.523843 ESP Fit Center 7311 is at 7.422616 -0.413837 -2.685978 ESP Fit Center 7312 is at 7.310834 0.003336 -2.685978 ESP Fit Center 7313 is at 7.005443 0.308728 -2.685978 ESP Fit Center 7314 is at 6.588270 0.420509 -2.685978 ESP Fit Center 7315 is at 6.171097 0.308728 -2.685978 ESP Fit Center 7316 is at 7.010643 -0.413837 -2.784884 ESP Fit Center 7317 is at 6.799456 -0.048051 -2.784884 ESP Fit Center 7318 is at 6.170555 0.760588 2.793206 ESP Fit Center 7319 is at 6.592928 0.760588 2.759965 ESP Fit Center 7320 is at 6.381742 1.126374 2.759965 ESP Fit Center 7321 is at 5.959369 1.126374 2.759965 ESP Fit Center 7322 is at 5.748182 0.760588 2.759965 ESP Fit Center 7323 is at 5.959369 0.394803 2.759965 ESP Fit Center 7324 is at 6.381742 0.394803 2.759965 ESP Fit Center 7325 is at 7.004901 0.760588 2.661059 ESP Fit Center 7326 is at 6.893120 1.177761 2.661059 ESP Fit Center 7327 is at 6.587728 1.483153 2.661059 ESP Fit Center 7328 is at 6.170555 1.594934 2.661059 ESP Fit Center 7329 is at 5.753382 1.483153 2.661059 ESP Fit Center 7330 is at 5.447991 1.177761 2.661059 ESP Fit Center 7331 is at 5.336209 0.760588 2.661059 ESP Fit Center 7332 is at 5.447991 0.343415 2.661059 ESP Fit Center 7333 is at 5.753382 0.038024 2.661059 ESP Fit Center 7334 is at 6.170555 -0.073758 2.661059 ESP Fit Center 7335 is at 6.587728 0.038024 2.661059 ESP Fit Center 7336 is at 6.893120 0.343415 2.661059 ESP Fit Center 7337 is at 7.396330 0.760588 2.498924 ESP Fit Center 7338 is at 7.322406 1.179828 2.498924 ESP Fit Center 7339 is at 7.109553 1.548501 2.498924 ESP Fit Center 7340 is at 6.783442 1.822140 2.498924 ESP Fit Center 7341 is at 6.383409 1.967740 2.498924 ESP Fit Center 7342 is at 5.957702 1.967740 2.498924 ESP Fit Center 7343 is at 5.557668 1.822140 2.498924 ESP Fit Center 7344 is at 5.231558 1.548501 2.498924 ESP Fit Center 7345 is at 5.018704 1.179828 2.498924 ESP Fit Center 7346 is at 7.322406 0.341349 2.498924 ESP Fit Center 7347 is at 7.757575 0.760588 2.277552 ESP Fit Center 7348 is at 6.581306 2.293532 2.277552 ESP Fit Center 7349 is at 6.170555 2.347609 2.277552 ESP Fit Center 7350 is at 5.759804 2.293532 2.277552 ESP Fit Center 7351 is at 5.377045 2.134988 2.277552 ESP Fit Center 7352 is at 5.048363 1.882781 2.277552 ESP Fit Center 7353 is at 4.796155 1.554098 2.277552 ESP Fit Center 7354 is at 6.170555 2.669777 2.002395 ESP Fit Center 7355 is at 5.745721 2.621909 2.002395 ESP Fit Center 7356 is at 5.342189 2.480708 2.002395 ESP Fit Center 7357 is at 4.980196 2.253252 2.002395 ESP Fit Center 7358 is at 4.677892 1.950948 2.002395 ESP Fit Center 7359 is at 5.859690 2.922701 1.680227 ESP Fit Center 7360 is at 5.456126 2.824797 1.680227 ESP Fit Center 7361 is at 5.078382 2.652287 1.680227 ESP Fit Center 7362 is at 6.170555 3.166306 1.318981 ESP Fit Center 7363 is at 5.752807 3.129758 1.318981 ESP Fit Center 7364 is at 5.347751 3.021223 1.318981 ESP Fit Center 7365 is at 4.967696 2.844001 1.318981 ESP Fit Center 7366 is at 5.958504 3.319670 0.927552 ESP Fit Center 7367 is at 5.540185 3.249865 0.927552 ESP Fit Center 7368 is at 5.139061 3.112159 0.927552 ESP Fit Center 7369 is at 6.170555 3.427347 0.515579 ESP Fit Center 7370 is at 5.753382 3.394515 0.515579 ESP Fit Center 7371 is at 5.346482 3.296826 0.515579 ESP Fit Center 7372 is at 4.959872 3.136688 0.515579 ESP Fit Center 7373 is at 6.273973 3.458607 0.093206 ESP Fit Center 7374 is at 5.860910 3.442774 0.093206 ESP Fit Center 7375 is at 5.455105 3.364073 0.093206 ESP Fit Center 7376 is at 5.066070 3.224348 0.093206 ESP Fit Center 7377 is at 6.170555 3.427347 -0.329167 ESP Fit Center 7378 is at 5.753382 3.394515 -0.329167 ESP Fit Center 7379 is at 5.346482 3.296826 -0.329167 ESP Fit Center 7380 is at 4.959872 3.136688 -0.329167 ESP Fit Center 7381 is at 6.382607 3.319670 -0.741139 ESP Fit Center 7382 is at 5.958504 3.319670 -0.741139 ESP Fit Center 7383 is at 5.540185 3.249865 -0.741139 ESP Fit Center 7384 is at 5.139061 3.112159 -0.741139 ESP Fit Center 7385 is at 6.993359 3.021223 -1.132568 ESP Fit Center 7386 is at 6.588304 3.129758 -1.132568 ESP Fit Center 7387 is at 6.170555 3.166306 -1.132568 ESP Fit Center 7388 is at 5.752807 3.129758 -1.132568 ESP Fit Center 7389 is at 5.347751 3.021223 -1.132568 ESP Fit Center 7390 is at 4.967696 2.844001 -1.132568 ESP Fit Center 7391 is at 8.198432 1.572428 -1.493814 ESP Fit Center 7392 is at 8.008144 1.941535 -1.493814 ESP Fit Center 7393 is at 7.751441 2.267960 -1.493814 ESP Fit Center 7394 is at 7.437600 2.539904 -1.493814 ESP Fit Center 7395 is at 7.077965 2.747539 -1.493814 ESP Fit Center 7396 is at 6.685534 2.883361 -1.493814 ESP Fit Center 7397 is at 6.274491 2.942460 -1.493814 ESP Fit Center 7398 is at 5.859690 2.922701 -1.493814 ESP Fit Center 7399 is at 5.456126 2.824797 -1.493814 ESP Fit Center 7400 is at 5.078382 2.652287 -1.493814 ESP Fit Center 7401 is at 4.740113 2.411407 -1.493814 ESP Fit Center 7402 is at 8.031876 1.185423 -1.815982 ESP Fit Center 7403 is at 7.890674 1.588954 -1.815982 ESP Fit Center 7404 is at 7.663219 1.950948 -1.815982 ESP Fit Center 7405 is at 7.360915 2.253252 -1.815982 ESP Fit Center 7406 is at 6.998921 2.480708 -1.815982 ESP Fit Center 7407 is at 6.595390 2.621909 -1.815982 ESP Fit Center 7408 is at 6.170555 2.669777 -1.815982 ESP Fit Center 7409 is at 5.745721 2.621909 -1.815982 ESP Fit Center 7410 is at 5.342189 2.480708 -1.815982 ESP Fit Center 7411 is at 4.980196 2.253252 -1.815982 ESP Fit Center 7412 is at 4.677892 1.950948 -1.815982 ESP Fit Center 7413 is at 7.703499 1.171339 -2.091139 ESP Fit Center 7414 is at 7.544955 1.554098 -2.091139 ESP Fit Center 7415 is at 7.292748 1.882781 -2.091139 ESP Fit Center 7416 is at 6.964065 2.134988 -2.091139 ESP Fit Center 7417 is at 6.581306 2.293532 -2.091139 ESP Fit Center 7418 is at 6.170555 2.347609 -2.091139 ESP Fit Center 7419 is at 5.759804 2.293532 -2.091139 ESP Fit Center 7420 is at 5.377045 2.134988 -2.091139 ESP Fit Center 7421 is at 5.048363 1.882781 -2.091139 ESP Fit Center 7422 is at 7.322406 1.179828 -2.312511 ESP Fit Center 7423 is at 7.109553 1.548501 -2.312511 ESP Fit Center 7424 is at 6.783442 1.822140 -2.312511 ESP Fit Center 7425 is at 6.383409 1.967740 -2.312511 ESP Fit Center 7426 is at 5.957702 1.967740 -2.312511 ESP Fit Center 7427 is at 5.557668 1.822140 -2.312511 ESP Fit Center 7428 is at 5.231558 1.548501 -2.312511 ESP Fit Center 7429 is at 6.893120 1.177761 -2.474646 ESP Fit Center 7430 is at 6.587728 1.483153 -2.474646 ESP Fit Center 7431 is at 6.170555 1.594934 -2.474646 ESP Fit Center 7432 is at 5.753382 1.483153 -2.474646 ESP Fit Center 7433 is at 5.447991 1.177761 -2.474646 ESP Fit Center 7434 is at 6.592928 0.760588 -2.573552 ESP Fit Center 7435 is at 6.381742 1.126374 -2.573552 ESP Fit Center 7436 is at 5.959369 1.126374 -2.573552 ESP Fit Center 7437 is at 5.748182 0.760588 -2.573552 ESP Fit Center 7438 is at 6.170555 0.760588 -2.606794 ESP Fit Center 7439 is at 7.880206 -0.879850 2.775581 ESP Fit Center 7440 is at 8.302579 -0.879850 2.742339 ESP Fit Center 7441 is at 8.091392 -0.514064 2.742339 ESP Fit Center 7442 is at 7.669019 -0.514064 2.742339 ESP Fit Center 7443 is at 7.457833 -0.879850 2.742339 ESP Fit Center 7444 is at 7.669019 -1.245636 2.742339 ESP Fit Center 7445 is at 8.091392 -1.245636 2.742339 ESP Fit Center 7446 is at 8.714552 -0.879850 2.643433 ESP Fit Center 7447 is at 8.602771 -0.462677 2.643433 ESP Fit Center 7448 is at 8.297379 -0.157286 2.643433 ESP Fit Center 7449 is at 7.880206 -0.045504 2.643433 ESP Fit Center 7450 is at 7.463033 -0.157286 2.643433 ESP Fit Center 7451 is at 7.157641 -0.462677 2.643433 ESP Fit Center 7452 is at 7.045860 -0.879850 2.643433 ESP Fit Center 7453 is at 7.157641 -1.297023 2.643433 ESP Fit Center 7454 is at 7.463033 -1.602415 2.643433 ESP Fit Center 7455 is at 7.880206 -1.714196 2.643433 ESP Fit Center 7456 is at 8.297379 -1.602415 2.643433 ESP Fit Center 7457 is at 8.602771 -1.297023 2.643433 ESP Fit Center 7458 is at 9.105980 -0.879850 2.481298 ESP Fit Center 7459 is at 9.032057 -0.460611 2.481298 ESP Fit Center 7460 is at 8.819203 -0.091938 2.481298 ESP Fit Center 7461 is at 8.493093 0.181701 2.481298 ESP Fit Center 7462 is at 8.093059 0.327302 2.481298 ESP Fit Center 7463 is at 7.667352 0.327302 2.481298 ESP Fit Center 7464 is at 6.728355 -1.299090 2.481298 ESP Fit Center 7465 is at 6.941208 -1.667763 2.481298 ESP Fit Center 7466 is at 7.267319 -1.941402 2.481298 ESP Fit Center 7467 is at 7.667352 -2.087002 2.481298 ESP Fit Center 7468 is at 8.093059 -2.087002 2.481298 ESP Fit Center 7469 is at 8.493093 -1.941402 2.481298 ESP Fit Center 7470 is at 8.819203 -1.667763 2.481298 ESP Fit Center 7471 is at 9.032057 -1.299090 2.481298 ESP Fit Center 7472 is at 9.467226 -0.879850 2.259927 ESP Fit Center 7473 is at 9.413150 -0.469099 2.259927 ESP Fit Center 7474 is at 8.290957 0.653094 2.259927 ESP Fit Center 7475 is at 7.880206 0.707170 2.259927 ESP Fit Center 7476 is at 6.758013 -2.002043 2.259927 ESP Fit Center 7477 is at 7.086696 -2.254250 2.259927 ESP Fit Center 7478 is at 7.469455 -2.412794 2.259927 ESP Fit Center 7479 is at 7.880206 -2.466870 2.259927 ESP Fit Center 7480 is at 8.290957 -2.412794 2.259927 ESP Fit Center 7481 is at 8.673716 -2.254250 2.259927 ESP Fit Center 7482 is at 9.002399 -2.002043 2.259927 ESP Fit Center 7483 is at 9.254606 -1.673360 2.259927 ESP Fit Center 7484 is at 9.413150 -1.290601 2.259927 ESP Fit Center 7485 is at 9.789394 -0.879850 1.984769 ESP Fit Center 7486 is at 6.689846 -2.372514 1.984769 ESP Fit Center 7487 is at 7.051840 -2.599969 1.984769 ESP Fit Center 7488 is at 7.455371 -2.741171 1.984769 ESP Fit Center 7489 is at 7.880206 -2.789039 1.984769 ESP Fit Center 7490 is at 8.305040 -2.741171 1.984769 ESP Fit Center 7491 is at 8.708572 -2.599969 1.984769 ESP Fit Center 7492 is at 9.070565 -2.372514 1.984769 ESP Fit Center 7493 is at 9.372869 -2.070210 1.984769 ESP Fit Center 7494 is at 9.600325 -1.708216 1.984769 ESP Fit Center 7495 is at 9.741527 -1.304685 1.984769 ESP Fit Center 7496 is at 10.064552 -0.879850 1.662601 ESP Fit Center 7497 is at 7.165776 -2.944059 1.662601 ESP Fit Center 7498 is at 7.569341 -3.041963 1.662601 ESP Fit Center 7499 is at 7.984141 -3.061722 1.662601 ESP Fit Center 7500 is at 8.395185 -3.002623 1.662601 ESP Fit Center 7501 is at 8.787616 -2.866801 1.662601 ESP Fit Center 7502 is at 9.147251 -2.659166 1.662601 ESP Fit Center 7503 is at 9.461091 -2.387222 1.662601 ESP Fit Center 7504 is at 9.717795 -2.060797 1.662601 ESP Fit Center 7505 is at 9.908082 -1.691690 1.662601 ESP Fit Center 7506 is at 10.025078 -1.293240 1.662601 ESP Fit Center 7507 is at 7.462457 -3.249020 1.301355 ESP Fit Center 7508 is at 7.880206 -3.285568 1.301355 ESP Fit Center 7509 is at 8.297954 -3.249020 1.301355 ESP Fit Center 7510 is at 8.703010 -3.140485 1.301355 ESP Fit Center 7511 is at 9.083065 -2.963263 1.301355 ESP Fit Center 7512 is at 9.426571 -2.722737 1.301355 ESP Fit Center 7513 is at 9.723092 -2.426216 1.301355 ESP Fit Center 7514 is at 9.963618 -2.082709 1.301355 ESP Fit Center 7515 is at 10.140841 -1.702654 1.301355 ESP Fit Center 7516 is at 10.249375 -1.297599 1.301355 ESP Fit Center 7517 is at 7.668154 -3.438932 0.909927 ESP Fit Center 7518 is at 8.092257 -3.438932 0.909927 ESP Fit Center 7519 is at 8.510576 -3.369127 0.909927 ESP Fit Center 7520 is at 8.911700 -3.231421 0.909927 ESP Fit Center 7521 is at 9.284688 -3.029570 0.909927 ESP Fit Center 7522 is at 9.619365 -2.769081 0.909927 ESP Fit Center 7523 is at 9.906602 -2.457058 0.909927 ESP Fit Center 7524 is at 10.138565 -2.102013 0.909927 ESP Fit Center 7525 is at 10.308925 -1.713631 0.909927 ESP Fit Center 7526 is at 10.413036 -1.302505 0.909927 ESP Fit Center 7527 is at 7.880206 -3.546609 0.497954 ESP Fit Center 7528 is at 8.297379 -3.513777 0.497954 ESP Fit Center 7529 is at 8.704280 -3.416088 0.497954 ESP Fit Center 7530 is at 9.090889 -3.255950 0.497954 ESP Fit Center 7531 is at 9.447687 -3.037303 0.497954 ESP Fit Center 7532 is at 9.765889 -2.765533 0.497954 ESP Fit Center 7533 is at 10.037659 -2.447332 0.497954 ESP Fit Center 7534 is at 10.256305 -2.090533 0.497954 ESP Fit Center 7535 is at 10.416444 -1.703924 0.497954 ESP Fit Center 7536 is at 10.514132 -1.297023 0.497954 ESP Fit Center 7537 is at 7.983623 -3.577869 0.075581 ESP Fit Center 7538 is at 10.088615 -2.433211 0.075581 ESP Fit Center 7539 is at 10.299853 -2.077894 0.075581 ESP Fit Center 7540 is at 10.454376 -1.694496 0.075581 ESP Fit Center 7541 is at 10.548563 -1.292003 0.075581 ESP Fit Center 7542 is at 10.546964 -0.879850 -0.346792 ESP Fit Center 7543 is at 10.416444 -1.703924 -0.346792 ESP Fit Center 7544 is at 10.514132 -1.297023 -0.346792 ESP Fit Center 7545 is at 10.448058 -0.879850 -0.758765 ESP Fit Center 7546 is at 10.413036 -1.302505 -0.758765 ESP Fit Center 7547 is at 10.285923 -0.879850 -1.150194 ESP Fit Center 7548 is at 10.249375 -0.462102 -1.150194 ESP Fit Center 7549 is at 10.064552 -0.879850 -1.511440 ESP Fit Center 7550 is at 10.025078 -0.466460 -1.511440 ESP Fit Center 7551 is at 9.908082 -0.068011 -1.511440 ESP Fit Center 7552 is at 9.717795 0.301096 -1.511440 ESP Fit Center 7553 is at 8.787616 1.107101 -1.511440 ESP Fit Center 7554 is at 8.395185 1.242922 -1.511440 ESP Fit Center 7555 is at 9.741527 -0.455016 -1.833608 ESP Fit Center 7556 is at 9.600325 -0.051485 -1.833608 ESP Fit Center 7557 is at 9.372869 0.310509 -1.833608 ESP Fit Center 7558 is at 9.070565 0.612813 -1.833608 ESP Fit Center 7559 is at 8.708572 0.840269 -1.833608 ESP Fit Center 7560 is at 8.305040 0.981471 -1.833608 ESP Fit Center 7561 is at 9.413150 -0.469099 -2.108765 ESP Fit Center 7562 is at 9.254606 -0.086340 -2.108765 ESP Fit Center 7563 is at 9.002399 0.242342 -2.108765 ESP Fit Center 7564 is at 8.673716 0.494550 -2.108765 ESP Fit Center 7565 is at 8.290957 0.653094 -2.108765 ESP Fit Center 7566 is at 9.032057 -0.460611 -2.330137 ESP Fit Center 7567 is at 8.819203 -0.091938 -2.330137 ESP Fit Center 7568 is at 8.493093 0.181701 -2.330137 ESP Fit Center 7569 is at 8.093059 0.327302 -2.330137 ESP Fit Center 7570 is at 8.602771 -0.462677 -2.492272 ESP Fit Center 7571 is at 8.297379 -0.157286 -2.492272 ESP Fit Center 7572 is at 7.880206 -0.045504 -2.492272 ESP Fit Center 7573 is at 8.091392 -0.514064 -2.591178 ESP Fit Center 7574 is at 7.669019 -0.514064 -2.591178 ESP Fit Center 7575 is at 7.125853 1.754276 2.444584 ESP Fit Center 7576 is at 7.741751 1.389337 2.321667 ESP Fit Center 7577 is at 7.631008 1.802635 2.321667 ESP Fit Center 7578 is at 7.328453 2.105190 2.321667 ESP Fit Center 7579 is at 6.915155 2.215933 2.321667 ESP Fit Center 7580 is at 8.115187 1.389337 2.122062 ESP Fit Center 7581 is at 8.042816 1.799772 2.122062 ESP Fit Center 7582 is at 7.834433 2.160702 2.122062 ESP Fit Center 7583 is at 7.515171 2.428595 2.122062 ESP Fit Center 7584 is at 7.123538 2.571137 2.122062 ESP Fit Center 7585 is at 6.706772 2.571137 2.122062 ESP Fit Center 7586 is at 8.042816 0.978902 2.122062 ESP Fit Center 7587 is at 8.442506 1.389337 1.853438 ESP Fit Center 7588 is at 8.385867 1.801411 1.853438 ESP Fit Center 7589 is at 8.220153 2.182924 1.853438 ESP Fit Center 7590 is at 7.957653 2.505580 1.853438 ESP Fit Center 7591 is at 7.617836 2.745449 1.853438 ESP Fit Center 7592 is at 7.225904 2.884742 1.853438 ESP Fit Center 7593 is at 6.810925 2.913127 1.853438 ESP Fit Center 7594 is at 6.403676 2.828500 1.853438 ESP Fit Center 7595 is at 8.662719 1.803517 1.526119 ESP Fit Center 7596 is at 8.520096 2.195369 1.526119 ESP Fit Center 7597 is at 8.290951 2.543767 1.526119 ESP Fit Center 7598 is at 7.987636 2.829929 1.526119 ESP Fit Center 7599 is at 7.626504 3.038429 1.526119 ESP Fit Center 7600 is at 7.227023 3.158026 1.526119 ESP Fit Center 7601 is at 6.810728 3.182273 1.526119 ESP Fit Center 7602 is at 6.400064 3.109861 1.526119 ESP Fit Center 7603 is at 8.867127 1.804241 1.152684 ESP Fit Center 7604 is at 8.738208 2.201012 1.152684 ESP Fit Center 7605 is at 8.529613 2.562309 1.152684 ESP Fit Center 7606 is at 8.250458 2.872342 1.152684 ESP Fit Center 7607 is at 7.912945 3.117560 1.152684 ESP Fit Center 7608 is at 7.531823 3.287246 1.152684 ESP Fit Center 7609 is at 7.123750 3.373985 1.152684 ESP Fit Center 7610 is at 6.706560 3.373985 1.152684 ESP Fit Center 7611 is at 6.298487 3.287246 1.152684 ESP Fit Center 7612 is at 8.872390 2.200050 0.747483 ESP Fit Center 7613 is at 8.676620 2.566310 0.747483 ESP Fit Center 7614 is at 8.413158 2.887340 0.747483 ESP Fit Center 7615 is at 8.092128 3.150802 0.747483 ESP Fit Center 7616 is at 7.725868 3.346572 0.747483 ESP Fit Center 7617 is at 7.328453 3.467127 0.747483 ESP Fit Center 7618 is at 6.915155 3.507833 0.747483 ESP Fit Center 7619 is at 6.501857 3.467127 0.747483 ESP Fit Center 7620 is at 8.920430 2.192128 0.326087 ESP Fit Center 7621 is at 8.732263 2.557121 0.326087 ESP Fit Center 7622 is at 8.478420 2.879907 0.326087 ESP Fit Center 7623 is at 8.168078 3.148821 0.326087 ESP Fit Center 7624 is at 7.812451 3.354142 0.326087 ESP Fit Center 7625 is at 7.424394 3.488450 0.326087 ESP Fit Center 7626 is at 7.017932 3.546890 0.326087 ESP Fit Center 7627 is at 6.607755 3.527351 0.326087 ESP Fit Center 7628 is at 8.872390 2.200050 -0.095308 ESP Fit Center 7629 is at 8.676620 2.566310 -0.095308 ESP Fit Center 7630 is at 8.413158 2.887340 -0.095308 ESP Fit Center 7631 is at 8.092128 3.150802 -0.095308 ESP Fit Center 7632 is at 7.725868 3.346572 -0.095308 ESP Fit Center 7633 is at 7.328453 3.467127 -0.095308 ESP Fit Center 7634 is at 6.915155 3.507833 -0.095308 ESP Fit Center 7635 is at 6.501857 3.467127 -0.095308 ESP Fit Center 7636 is at 8.738208 2.201012 -0.500509 ESP Fit Center 7637 is at 8.529613 2.562309 -0.500509 ESP Fit Center 7638 is at 8.250458 2.872342 -0.500509 ESP Fit Center 7639 is at 7.912945 3.117560 -0.500509 ESP Fit Center 7640 is at 7.531823 3.287246 -0.500509 ESP Fit Center 7641 is at 7.123750 3.373985 -0.500509 ESP Fit Center 7642 is at 6.706560 3.373985 -0.500509 ESP Fit Center 7643 is at 8.662719 1.803517 -0.873944 ESP Fit Center 7644 is at 8.520096 2.195369 -0.873944 ESP Fit Center 7645 is at 8.290951 2.543767 -0.873944 ESP Fit Center 7646 is at 7.987636 2.829929 -0.873944 ESP Fit Center 7647 is at 7.626504 3.038429 -0.873944 ESP Fit Center 7648 is at 7.227023 3.158026 -0.873944 ESP Fit Center 7649 is at 8.385867 1.801411 -1.201263 ESP Fit Center 7650 is at 8.220153 2.182924 -1.201263 ESP Fit Center 7651 is at 7.957653 2.505580 -1.201263 ESP Fit Center 7652 is at 7.617836 2.745449 -1.201263 ESP Fit Center 7653 is at 7.225904 2.884742 -1.201263 ESP Fit Center 7654 is at 8.812746 -3.434129 0.219810 ESP Fit Center 7655 is at 9.193868 -3.264442 0.219810 ESP Fit Center 7656 is at 9.531382 -3.019224 0.219810 ESP Fit Center 7657 is at 7.782780 -3.614009 -0.185391 ESP Fit Center 7658 is at 8.196078 -3.654716 -0.185391 ESP Fit Center 7659 is at 8.609376 -3.614009 -0.185391 ESP Fit Center 7660 is at 9.006791 -3.493455 -0.185391 ESP Fit Center 7661 is at 9.373051 -3.297685 -0.185391 ESP Fit Center 7662 is at 9.694081 -3.034222 -0.185391 ESP Fit Center 7663 is at 9.957543 -2.713193 -0.185391 ESP Fit Center 7664 is at 10.153313 -2.346933 -0.185391 ESP Fit Center 7665 is at 7.888678 -3.674234 -0.606786 ESP Fit Center 7666 is at 8.298855 -3.693773 -0.606786 ESP Fit Center 7667 is at 8.705317 -3.635332 -0.606786 ESP Fit Center 7668 is at 9.093374 -3.501024 -0.606786 ESP Fit Center 7669 is at 9.449001 -3.295703 -0.606786 ESP Fit Center 7670 is at 9.759344 -3.026790 -0.606786 ESP Fit Center 7671 is at 10.013186 -2.704004 -0.606786 ESP Fit Center 7672 is at 10.201353 -2.339010 -0.606786 ESP Fit Center 7673 is at 10.317044 -1.945002 -0.606786 ESP Fit Center 7674 is at 10.314574 -1.536219 -1.028181 ESP Fit Center 7675 is at 7.782780 -3.614009 -1.028181 ESP Fit Center 7676 is at 8.196078 -3.654716 -1.028181 ESP Fit Center 7677 is at 8.609376 -3.614009 -1.028181 ESP Fit Center 7678 is at 9.006791 -3.493455 -1.028181 ESP Fit Center 7679 is at 9.373051 -3.297685 -1.028181 ESP Fit Center 7680 is at 9.694081 -3.034222 -1.028181 ESP Fit Center 7681 is at 9.957543 -2.713193 -1.028181 ESP Fit Center 7682 is at 10.153313 -2.346933 -1.028181 ESP Fit Center 7683 is at 10.273868 -1.949517 -1.028181 ESP Fit Center 7684 is at 10.191658 -1.536219 -1.433382 ESP Fit Center 7685 is at 10.148050 -1.121315 -1.433382 ESP Fit Center 7686 is at 7.579410 -3.434129 -1.433382 ESP Fit Center 7687 is at 7.987483 -3.520867 -1.433382 ESP Fit Center 7688 is at 8.404673 -3.520867 -1.433382 ESP Fit Center 7689 is at 8.812746 -3.434129 -1.433382 ESP Fit Center 7690 is at 9.193868 -3.264442 -1.433382 ESP Fit Center 7691 is at 9.531382 -3.019224 -1.433382 ESP Fit Center 7692 is at 9.810536 -2.709192 -1.433382 ESP Fit Center 7693 is at 10.019131 -2.347895 -1.433382 ESP Fit Center 7694 is at 10.148050 -1.951124 -1.433382 ESP Fit Center 7695 is at 9.992052 -1.536219 -1.806818 ESP Fit Center 7696 is at 9.943642 -1.122039 -1.806818 ESP Fit Center 7697 is at 7.680987 -3.256744 -1.806818 ESP Fit Center 7698 is at 8.091651 -3.329155 -1.806818 ESP Fit Center 7699 is at 8.507946 -3.304909 -1.806818 ESP Fit Center 7700 is at 8.907427 -3.185312 -1.806818 ESP Fit Center 7701 is at 9.268560 -2.976812 -1.806818 ESP Fit Center 7702 is at 9.571874 -2.690649 -1.806818 ESP Fit Center 7703 is at 9.801019 -2.342251 -1.806818 ESP Fit Center 7704 is at 9.943642 -1.950400 -1.806818 ESP Fit Center 7705 is at 9.723429 -1.536219 -2.134137 ESP Fit Center 7706 is at 9.666790 -1.124145 -2.134137 ESP Fit Center 7707 is at 9.501076 -0.742632 -2.134137 ESP Fit Center 7708 is at 7.684599 -2.975382 -2.134137 ESP Fit Center 7709 is at 8.091848 -3.060009 -2.134137 ESP Fit Center 7710 is at 8.506827 -3.031624 -2.134137 ESP Fit Center 7711 is at 8.898759 -2.892331 -2.134137 ESP Fit Center 7712 is at 9.238576 -2.652462 -2.134137 ESP Fit Center 7713 is at 9.501076 -2.329806 -2.134137 ESP Fit Center 7714 is at 9.666790 -1.948294 -2.134137 ESP Fit Center 7715 is at 9.396110 -1.536219 -2.402760 ESP Fit Center 7716 is at 9.323739 -1.125784 -2.402760 ESP Fit Center 7717 is at 9.115356 -0.764854 -2.402760 ESP Fit Center 7718 is at 7.596062 -2.575477 -2.402760 ESP Fit Center 7719 is at 7.987695 -2.718020 -2.402760 ESP Fit Center 7720 is at 8.404461 -2.718020 -2.402760 ESP Fit Center 7721 is at 8.796094 -2.575477 -2.402760 ESP Fit Center 7722 is at 9.115356 -2.307585 -2.402760 ESP Fit Center 7723 is at 9.323739 -1.946654 -2.402760 ESP Fit Center 7724 is at 9.022674 -1.536219 -2.602366 ESP Fit Center 7725 is at 8.911931 -1.122921 -2.602366 ESP Fit Center 7726 is at 8.609376 -0.820366 -2.602366 ESP Fit Center 7727 is at 8.196078 -0.709623 -2.602366 ESP Fit Center 7728 is at 7.480225 -1.949517 -2.602366 ESP Fit Center 7729 is at 7.782780 -2.252073 -2.602366 ESP Fit Center 7730 is at 8.196078 -2.362816 -2.602366 ESP Fit Center 7731 is at 8.609376 -2.252073 -2.602366 ESP Fit Center 7732 is at 8.911931 -1.949517 -2.602366 ESP Fit Center 7733 is at 8.617473 -1.536219 -2.725282 ESP Fit Center 7734 is at 8.406776 -1.171280 -2.725282 ESP Fit Center 7735 is at 7.985380 -1.171280 -2.725282 ESP Fit Center 7736 is at 7.774683 -1.536219 -2.725282 ESP Fit Center 7737 is at 7.985380 -1.901158 -2.725282 ESP Fit Center 7738 is at 8.406776 -1.901158 -2.725282 ESP Fit Center 7739 is at 8.196078 -1.536219 -2.766786 ESP Fit Center 7740 is at 9.383874 -0.170236 2.248623 ESP Fit Center 7741 is at 9.273131 0.243062 2.248623 ESP Fit Center 7742 is at 8.970576 0.545618 2.248623 ESP Fit Center 7743 is at 8.557278 0.656360 2.248623 ESP Fit Center 7744 is at 9.757310 -0.170236 2.049017 ESP Fit Center 7745 is at 9.684939 0.240199 2.049017 ESP Fit Center 7746 is at 9.476556 0.601130 2.049017 ESP Fit Center 7747 is at 9.157294 0.869022 2.049017 ESP Fit Center 7748 is at 8.765661 1.011565 2.049017 ESP Fit Center 7749 is at 8.348895 1.011565 2.049017 ESP Fit Center 7750 is at 10.084629 -0.170236 1.780394 ESP Fit Center 7751 is at 10.027990 0.241839 1.780394 ESP Fit Center 7752 is at 9.862276 0.623351 1.780394 ESP Fit Center 7753 is at 9.599776 0.946007 1.780394 ESP Fit Center 7754 is at 9.259959 1.185876 1.780394 ESP Fit Center 7755 is at 8.868027 1.325169 1.780394 ESP Fit Center 7756 is at 10.027990 -0.582310 1.780394 ESP Fit Center 7757 is at 10.353252 -0.170236 1.453075 ESP Fit Center 7758 is at 10.304842 0.243944 1.453075 ESP Fit Center 7759 is at 10.162219 0.635796 1.453075 ESP Fit Center 7760 is at 9.933074 0.984194 1.453075 ESP Fit Center 7761 is at 9.629759 1.270357 1.453075 ESP Fit Center 7762 is at 9.268627 1.478857 1.453075 ESP Fit Center 7763 is at 8.869146 1.598454 1.453075 ESP Fit Center 7764 is at 10.304842 -0.584416 1.453075 ESP Fit Center 7765 is at 10.552858 -0.170236 1.079639 ESP Fit Center 7766 is at 10.509250 0.244669 1.079639 ESP Fit Center 7767 is at 10.380331 0.641440 1.079639 ESP Fit Center 7768 is at 10.171736 1.002737 1.079639 ESP Fit Center 7769 is at 9.892581 1.312769 1.079639 ESP Fit Center 7770 is at 9.555068 1.557987 1.079639 ESP Fit Center 7771 is at 9.173946 1.727673 1.079639 ESP Fit Center 7772 is at 10.509250 -0.585140 1.079639 ESP Fit Center 7773 is at 10.675774 -0.170236 0.674438 ESP Fit Center 7774 is at 10.635068 0.243062 0.674438 ESP Fit Center 7775 is at 10.514513 0.640478 0.674438 ESP Fit Center 7776 is at 10.318743 1.006738 0.674438 ESP Fit Center 7777 is at 10.055281 1.327767 0.674438 ESP Fit Center 7778 is at 9.734251 1.591230 0.674438 ESP Fit Center 7779 is at 9.367991 1.787000 0.674438 ESP Fit Center 7780 is at 10.514513 -0.980949 0.674438 ESP Fit Center 7781 is at 10.635068 -0.583534 0.674438 ESP Fit Center 7782 is at 10.717278 -0.170236 0.253043 ESP Fit Center 7783 is at 10.678244 0.238547 0.253043 ESP Fit Center 7784 is at 10.562553 0.632555 0.253043 ESP Fit Center 7785 is at 10.374386 0.997548 0.253043 ESP Fit Center 7786 is at 10.120543 1.320335 0.253043 ESP Fit Center 7787 is at 9.810201 1.589248 0.253043 ESP Fit Center 7788 is at 9.454574 1.794569 0.253043 ESP Fit Center 7789 is at 9.066517 1.928877 0.253043 ESP Fit Center 7790 is at 10.678244 -0.579018 0.253043 ESP Fit Center 7791 is at 10.675774 -0.170236 -0.168352 ESP Fit Center 7792 is at 10.635068 0.243062 -0.168352 ESP Fit Center 7793 is at 10.514513 0.640478 -0.168352 ESP Fit Center 7794 is at 10.318743 1.006738 -0.168352 ESP Fit Center 7795 is at 10.055281 1.327767 -0.168352 ESP Fit Center 7796 is at 9.734251 1.591230 -0.168352 ESP Fit Center 7797 is at 9.367991 1.787000 -0.168352 ESP Fit Center 7798 is at 8.970576 1.907554 -0.168352 ESP Fit Center 7799 is at 10.635068 -0.583534 -0.168352 ESP Fit Center 7800 is at 10.552858 -0.170236 -0.573553 ESP Fit Center 7801 is at 10.509250 0.244669 -0.573553 ESP Fit Center 7802 is at 10.380331 0.641440 -0.573553 ESP Fit Center 7803 is at 10.171736 1.002737 -0.573553 ESP Fit Center 7804 is at 9.892581 1.312769 -0.573553 ESP Fit Center 7805 is at 9.555068 1.557987 -0.573553 ESP Fit Center 7806 is at 9.173946 1.727673 -0.573553 ESP Fit Center 7807 is at 10.509250 -0.585140 -0.573553 ESP Fit Center 7808 is at 10.353252 -0.170236 -0.946989 ESP Fit Center 7809 is at 10.304842 0.243944 -0.946989 ESP Fit Center 7810 is at 10.162219 0.635796 -0.946989 ESP Fit Center 7811 is at 9.933074 0.984194 -0.946989 ESP Fit Center 7812 is at 9.629759 1.270357 -0.946989 ESP Fit Center 7813 is at 9.268627 1.478857 -0.946989 ESP Fit Center 7814 is at 8.869146 1.598454 -0.946989 ESP Fit Center 7815 is at 10.027990 0.241839 -1.274308 ESP Fit Center 7816 is at 9.862276 0.623351 -1.274308 ESP Fit Center 7817 is at 9.599776 0.946007 -1.274308 ESP Fit Center 7818 is at 9.259959 1.185876 -1.274308 ESP Fit Center 7819 is at 8.868027 1.325169 -1.274308 ESP Fit Center 7820 is at 9.476556 0.601130 -1.542931 ESP Fit Center 7821 is at 9.157294 0.869022 -1.542931 ESP Fit Center 7822 is at -8.674291 -1.344702 -0.881746 ESP Fit Center 7823 is at -8.673331 -0.954730 -1.276017 ESP Fit Center 7824 is at -8.554437 -1.349917 -1.276017 ESP Fit Center 7825 is at -8.447463 -1.163217 -1.651573 ESP Fit Center 7826 is at -6.550721 -0.010273 4.064141 ESP Fit Center 7827 is at -6.346471 0.343498 4.036198 ESP Fit Center 7828 is at -6.754971 0.343498 4.036198 ESP Fit Center 7829 is at -6.959221 -0.010273 4.036198 ESP Fit Center 7830 is at -5.849769 0.394422 3.952892 ESP Fit Center 7831 is at -6.146026 0.690680 3.952892 ESP Fit Center 7832 is at -6.550721 0.799117 3.952892 ESP Fit Center 7833 is at -6.955417 0.690680 3.952892 ESP Fit Center 7834 is at -7.251674 0.394422 3.952892 ESP Fit Center 7835 is at -7.360112 -0.010273 3.952892 ESP Fit Center 7836 is at -5.427598 0.398511 3.815774 ESP Fit Center 7837 is at -5.635143 0.757989 3.815774 ESP Fit Center 7838 is at -5.953120 1.024804 3.815774 ESP Fit Center 7839 is at -6.343176 1.166773 3.815774 ESP Fit Center 7840 is at -6.758266 1.166773 3.815774 ESP Fit Center 7841 is at -7.148323 1.024804 3.815774 ESP Fit Center 7842 is at -7.466300 0.757989 3.815774 ESP Fit Center 7843 is at -7.673845 0.398511 3.815774 ESP Fit Center 7844 is at -7.745925 -0.010273 3.815774 ESP Fit Center 7845 is at -7.673845 -0.419056 3.815774 ESP Fit Center 7846 is at -5.049772 0.410273 3.627399 ESP Fit Center 7847 is at -5.218894 0.799630 3.627399 ESP Fit Center 7848 is at -7.072716 1.458478 3.627399 ESP Fit Center 7849 is at -7.449623 1.263180 3.627399 ESP Fit Center 7850 is at -7.759863 0.973437 3.627399 ESP Fit Center 7851 is at -7.980426 0.610736 3.627399 ESP Fit Center 7852 is at -8.094955 0.201977 3.627399 ESP Fit Center 7853 is at -8.094955 -0.222523 3.627399 ESP Fit Center 7854 is at -7.980426 -0.631281 3.627399 ESP Fit Center 7855 is at -4.701721 0.396723 3.391274 ESP Fit Center 7856 is at -4.832442 0.784688 3.391274 ESP Fit Center 7857 is at -7.613197 1.556761 3.391274 ESP Fit Center 7858 is at -7.925222 1.291724 3.391274 ESP Fit Center 7859 is at -8.172978 0.965807 3.391274 ESP Fit Center 7860 is at -8.344879 0.594249 3.391274 ESP Fit Center 7861 is at -8.432887 0.194425 3.391274 ESP Fit Center 7862 is at -8.432887 -0.214971 3.391274 ESP Fit Center 7863 is at -8.344879 -0.614795 3.391274 ESP Fit Center 7864 is at -8.172978 -0.986352 3.391274 ESP Fit Center 7865 is at -4.358213 -0.010273 3.111800 ESP Fit Center 7866 is at -4.397835 0.404662 3.111800 ESP Fit Center 7867 is at -4.515267 0.804600 3.111800 ESP Fit Center 7868 is at -7.646975 1.888495 3.111800 ESP Fit Center 7869 is at -7.986509 1.646714 3.111800 ESP Fit Center 7870 is at -8.274149 1.345046 3.111800 ESP Fit Center 7871 is at -8.499500 0.994392 3.111800 ESP Fit Center 7872 is at -8.654417 0.607428 3.111800 ESP Fit Center 7873 is at -8.733301 0.198138 3.111800 ESP Fit Center 7874 is at -8.733301 -0.218684 3.111800 ESP Fit Center 7875 is at -8.654417 -0.627974 3.111800 ESP Fit Center 7876 is at -8.499500 -1.014938 3.111800 ESP Fit Center 7877 is at -8.274149 -1.365591 3.111800 ESP Fit Center 7878 is at -4.099812 -0.010273 2.794182 ESP Fit Center 7879 is at -4.135066 0.403933 2.794182 ESP Fit Center 7880 is at -4.239814 0.806223 2.794182 ESP Fit Center 7881 is at -8.008114 1.960252 2.794182 ESP Fit Center 7882 is at -8.320171 1.685607 2.794182 ESP Fit Center 7883 is at -8.581324 1.362175 2.794182 ESP Fit Center 7884 is at -8.784060 -1.019806 2.794182 ESP Fit Center 7885 is at -8.581324 -1.382720 2.794182 ESP Fit Center 7886 is at -8.320171 -1.706153 2.794182 ESP Fit Center 7887 is at -8.116379 2.144670 2.444336 ESP Fit Center 7888 is at -8.434210 1.873216 2.444336 ESP Fit Center 7889 is at -8.705664 -1.575930 2.444336 ESP Fit Center 7890 is at -8.434210 -1.893762 2.444336 ESP Fit Center 7891 is at -8.195510 2.288721 2.068779 ESP Fit Center 7892 is at -8.512718 2.024738 2.068779 ESP Fit Center 7893 is at -8.512718 -2.045284 2.068779 ESP Fit Center 7894 is at -8.195510 -2.309266 2.068779 ESP Fit Center 7895 is at -8.019347 2.533462 1.674509 ESP Fit Center 7896 is at -8.359074 2.304314 1.674509 ESP Fit Center 7897 is at -8.663604 -2.050660 1.674509 ESP Fit Center 7898 is at -8.359074 -2.324859 1.674509 ESP Fit Center 7899 is at -8.019347 -2.554008 1.674509 ESP Fit Center 7900 is at -7.651035 -2.733646 1.674509 ESP Fit Center 7901 is at -8.047225 2.581747 1.268868 ESP Fit Center 7902 is at -8.393400 2.348248 1.268868 ESP Fit Center 7903 is at -8.393400 -2.368794 1.268868 ESP Fit Center 7904 is at -8.047225 -2.602292 1.268868 ESP Fit Center 7905 is at -7.671921 -2.785340 1.268868 ESP Fit Center 7906 is at -7.274795 -2.914374 1.268868 ESP Fit Center 7907 is at -8.047225 2.581747 0.859413 ESP Fit Center 7908 is at -8.393400 2.348248 0.859413 ESP Fit Center 7909 is at -8.393400 -2.368794 0.859413 ESP Fit Center 7910 is at -8.047225 -2.602292 0.859413 ESP Fit Center 7911 is at -7.671921 -2.785340 0.859413 ESP Fit Center 7912 is at -7.274795 -2.914374 0.859413 ESP Fit Center 7913 is at -7.651035 2.713100 0.453773 ESP Fit Center 7914 is at -8.019347 2.533462 0.453773 ESP Fit Center 7915 is at -8.359074 2.304314 0.453773 ESP Fit Center 7916 is at -8.359074 -2.324859 0.453773 ESP Fit Center 7917 is at -8.019347 -2.554008 0.453773 ESP Fit Center 7918 is at -8.195510 2.288721 0.059502 ESP Fit Center 7919 is at -8.512718 -2.045284 0.059502 ESP Fit Center 7920 is at -6.172818 3.075872 0.222425 ESP Fit Center 7921 is at -6.583734 3.058416 0.222425 ESP Fit Center 7922 is at -6.985790 2.971766 0.222425 ESP Fit Center 7923 is at -7.367418 2.818415 0.222425 ESP Fit Center 7924 is at -6.275732 3.259632 -0.154620 ESP Fit Center 7925 is at -6.683470 3.227542 -0.154620 ESP Fit Center 7926 is at -7.081169 3.132063 -0.154620 ESP Fit Center 7927 is at -7.459034 2.975546 -0.154620 ESP Fit Center 7928 is at -7.807763 2.761845 -0.154620 ESP Fit Center 7929 is at -8.118768 2.496221 -0.154620 ESP Fit Center 7930 is at -8.384392 2.185216 -0.154620 ESP Fit Center 7931 is at -6.171174 3.380980 -0.554516 ESP Fit Center 7932 is at -6.588795 3.364973 -0.554516 ESP Fit Center 7933 is at -6.999078 3.285403 -0.554516 ESP Fit Center 7934 is at -7.392407 3.144136 -0.554516 ESP Fit Center 7935 is at -7.759562 2.944484 -0.554516 ESP Fit Center 7936 is at -8.091937 2.691125 -0.554516 ESP Fit Center 7937 is at -8.381742 2.389999 -0.554516 ESP Fit Center 7938 is at -8.622184 2.048163 -0.554516 ESP Fit Center 7939 is at -8.807627 1.673630 -0.554516 ESP Fit Center 7940 is at -6.067073 3.437548 -0.968331 ESP Fit Center 7941 is at -6.484391 3.437548 -0.968331 ESP Fit Center 7942 is at -6.897049 3.375350 -0.968331 ESP Fit Center 7943 is at -7.295827 3.252344 -0.968331 ESP Fit Center 7944 is at -7.671818 3.071276 -0.968331 ESP Fit Center 7945 is at -8.016622 2.836192 -0.968331 ESP Fit Center 7946 is at -8.322538 2.552344 -0.968331 ESP Fit Center 7947 is at -8.582732 2.226071 -0.968331 ESP Fit Center 7948 is at -8.791391 1.864663 -0.968331 ESP Fit Center 7949 is at -8.943855 1.476192 -0.968331 ESP Fit Center 7950 is at -9.036717 1.069337 -0.968331 ESP Fit Center 7951 is at -9.067903 0.653185 -0.968331 ESP Fit Center 7952 is at -5.654416 3.375350 -1.386819 ESP Fit Center 7953 is at -6.067073 3.437548 -1.386819 ESP Fit Center 7954 is at -6.484391 3.437548 -1.386819 ESP Fit Center 7955 is at -6.897049 3.375350 -1.386819 ESP Fit Center 7956 is at -7.295827 3.252344 -1.386819 ESP Fit Center 7957 is at -7.671818 3.071276 -1.386819 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Center 8211 is at -3.292585 1.971442 2.547288 ESP Fit Center 8212 is at -1.198480 0.697988 -2.767604 ESP Fit Center 8213 is at -1.270560 1.106772 -2.767604 ESP Fit Center 8214 is at -1.478104 1.466250 -2.767604 ESP Fit Center 8215 is at -2.186138 1.875034 -2.767604 ESP Fit Center 8216 is at -2.601228 1.875034 -2.767604 ESP Fit Center 8217 is at -1.270560 0.289205 -2.767604 ESP Fit Center 8218 is at -1.584293 0.697988 -2.904722 ESP Fit Center 8219 is at -1.692731 1.102684 -2.904722 ESP Fit Center 8220 is at -1.988988 1.398941 -2.904722 ESP Fit Center 8221 is at -2.393683 1.507379 -2.904722 ESP Fit Center 8222 is at -2.393683 -0.111402 -2.904722 ESP Fit Center 8223 is at -1.988988 -0.002964 -2.904722 ESP Fit Center 8224 is at -1.692731 0.293293 -2.904722 ESP Fit Center 8225 is at -1.985183 0.697988 -2.988028 ESP Fit Center 8226 is at -2.189433 1.051760 -2.988028 ESP Fit Center 8227 is at -2.597933 1.051760 -2.988028 ESP Fit Center 8228 is at -2.597933 0.344217 -2.988028 ESP Fit Center 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ESP Fit Center 8555 is at -4.874473 -1.945377 3.337150 ESP Fit Center 8556 is at -4.639901 -1.588728 3.337150 ESP Fit Center 8557 is at -4.493901 -1.187596 3.337150 ESP Fit Center 8558 is at -4.204389 -0.763608 2.994460 ESP Fit Center 8559 is at -4.246936 -0.345216 2.994460 ESP Fit Center 8560 is at -8.100146 -1.772289 2.994460 ESP Fit Center 8561 is at -7.859899 -2.117460 2.994460 ESP Fit Center 8562 is at -7.555089 -2.407204 2.994460 ESP Fit Center 8563 is at -7.198192 -2.629659 2.994460 ESP Fit Center 8564 is at -6.803822 -2.775718 2.994460 ESP Fit Center 8565 is at -6.388123 -2.839401 2.994460 ESP Fit Center 8566 is at -5.968114 -2.818100 2.994460 ESP Fit Center 8567 is at -5.560990 -2.712689 2.994460 ESP Fit Center 8568 is at -5.183419 -2.527482 2.994460 ESP Fit Center 8569 is at -4.850859 -2.270061 2.994460 ESP Fit Center 8570 is at -4.576926 -1.950966 2.994460 ESP Fit Center 8571 is at -4.372832 -1.583261 2.994460 ESP Fit Center 8572 is at -4.246936 -1.181999 2.994460 ESP Fit 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Fit Center 9098 is at -1.643566 3.419861 2.319447 ESP Fit Center 9099 is at -2.051800 3.366116 2.319447 ESP Fit Center 9100 is at -2.432214 3.208544 2.319447 ESP Fit Center 9101 is at -2.758882 2.957882 2.319447 ESP Fit Center 9102 is at -3.009544 2.631213 2.319447 ESP Fit Center 9103 is at -1.951677 3.721960 2.058524 ESP Fit Center 9104 is at -2.348488 3.611786 2.058524 ESP Fit Center 9105 is at -2.712337 3.418885 2.058524 ESP Fit Center 9106 is at -3.026212 3.152277 2.058524 ESP Fit Center 9107 is at -3.275436 2.824429 2.058524 ESP Fit Center 9108 is at -1.955111 4.009411 1.751750 ESP Fit Center 9109 is at -2.359559 3.911293 1.751750 ESP Fit Center 9110 is at -2.738130 3.738406 1.751750 ESP Fit Center 9111 is at -3.077140 3.496998 1.751750 ESP Fit Center 9112 is at -3.364337 3.195794 1.751750 ESP Fit Center 9113 is at -1.951567 4.247796 1.405979 ESP Fit Center 9114 is at -2.353623 4.161146 1.405979 ESP Fit Center 9115 is at -2.735252 4.007795 1.405979 ESP Fit Center 9116 is at 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ESP Fit Center 9153 is at -1.432605 3.038983 -2.516734 ESP Fit Center 9154 is at -1.854526 3.038983 -2.516734 ESP Fit Center 9155 is at -2.251003 2.894677 -2.516734 ESP Fit Center 9156 is at -2.574213 2.623471 -2.516734 ESP Fit Center 9157 is at -1.643566 2.667879 -2.669625 ESP Fit Center 9158 is at -2.056223 2.557308 -2.669625 ESP Fit Center 9159 is at -2.358309 2.255222 -2.669625 ESP Fit Center 9160 is at -1.434906 2.203973 -2.762748 ESP Fit Center 9161 is at -1.852225 2.203973 -2.762748 ESP Fit Center 9162 is at -1.434906 1.481157 -2.762748 ESP Fit Center 9163 is at -1.643566 1.842565 -2.794021 ESP Fit Center 9164 is at 0.186850 -2.727678 2.383292 ESP Fit Center 9165 is at 0.578473 -2.585139 2.383292 ESP Fit Center 9166 is at 0.897726 -2.317254 2.383292 ESP Fit Center 9167 is at -0.538143 -2.999526 2.143338 ESP Fit Center 9168 is at -0.126804 -3.085003 2.143338 ESP Fit Center 9169 is at 0.292342 -3.056332 2.143338 ESP Fit Center 9170 is at 0.688210 -2.915641 2.143338 ESP Fit Center 9171 is at 1.031441 -2.673362 2.143338 ESP Fit Center 9172 is at -0.548817 -3.307179 1.847522 ESP Fit Center 9173 is at -0.128427 -3.381305 1.847522 ESP Fit Center 9174 is at 0.297726 -3.356485 1.847522 ESP Fit Center 9175 is at 0.706668 -3.234055 1.847522 ESP Fit Center 9176 is at 1.076353 -3.020618 1.847522 ESP Fit Center 9177 is at -0.542499 -3.558019 1.504831 ESP Fit Center 9178 is at -0.126800 -3.621702 1.504831 ESP Fit Center 9179 is at 0.293209 -3.600402 1.504831 ESP Fit Center 9180 is at 0.700333 -3.494990 1.504831 ESP Fit Center 9181 is at 1.077904 -3.309783 1.504831 ESP Fit Center 9182 is at -0.342485 -3.778216 1.125680 ESP Fit Center 9183 is at 0.085782 -3.798617 1.125680 ESP Fit Center 9184 is at 0.510171 -3.737599 1.125680 ESP Fit Center 9185 is at 0.915342 -3.597368 1.125680 ESP Fit Center 9186 is at 1.286653 -3.382991 1.125680 ESP Fit Center 9187 is at -0.127567 -3.907068 0.721587 ESP Fit Center 9188 is at 0.295738 -3.888057 0.721587 ESP Fit Center 9189 is at 0.708846 -3.793768 0.721587 ESP Fit Center 9190 is at 1.098480 -3.627230 0.721587 ESP Fit Center 9191 is at -0.438283 -3.909448 0.304831 ESP Fit Center 9192 is at -0.021527 -3.945909 0.304831 ESP Fit Center 9193 is at 0.395228 -3.909448 0.304831 ESP Fit Center 9194 is at 0.799321 -3.801171 0.304831 ESP Fit Center 9195 is at 1.178473 -3.624370 0.304831 ESP Fit Center 9196 is at -0.127567 -3.907068 -0.111924 ESP Fit Center 9197 is at 0.295738 -3.888057 -0.111924 ESP Fit Center 9198 is at 0.708846 -3.793768 -0.111924 ESP Fit Center 9199 is at 1.098480 -3.627230 -0.111924 ESP Fit Center 9200 is at -0.342485 -3.778216 -0.516017 ESP Fit Center 9201 is at 0.085782 -3.798617 -0.516017 ESP Fit Center 9202 is at 0.510171 -3.737599 -0.516017 ESP Fit Center 9203 is at 0.915342 -3.597368 -0.516017 ESP Fit Center 9204 is at 1.286653 -3.382991 -0.516017 ESP Fit Center 9205 is at -0.126800 -3.621702 -0.895169 ESP Fit Center 9206 is at 0.293209 -3.600402 -0.895169 ESP Fit Center 9207 is at 0.700333 -3.494990 -0.895169 ESP Fit Center 9208 is at 1.077904 -3.309783 -0.895169 ESP Fit Center 9209 is at -0.128427 -3.381305 -1.237859 ESP Fit Center 9210 is at 0.297726 -3.356485 -1.237859 ESP Fit Center 9211 is at 0.706668 -3.234055 -1.237859 ESP Fit Center 9212 is at 1.076353 -3.020618 -1.237859 ESP Fit Center 9213 is at -0.126804 -3.085003 -1.533675 ESP Fit Center 9214 is at 0.292342 -3.056332 -1.533675 ESP Fit Center 9215 is at 0.688210 -2.915641 -1.533675 ESP Fit Center 9216 is at 1.031441 -2.673362 -1.533675 ESP Fit Center 9217 is at 0.322834 0.502495 3.168349 ESP Fit Center 9218 is at 0.731334 0.502495 3.140407 ESP Fit Center 9219 is at 0.527084 0.856266 3.140407 ESP Fit Center 9220 is at 0.118584 0.856266 3.140407 ESP Fit Center 9221 is at -0.085666 0.502495 3.140407 ESP Fit Center 9222 is at 0.118584 0.148723 3.140407 ESP Fit Center 9223 is at 0.527084 0.148723 3.140407 ESP Fit Center 9224 is at 0.727530 1.203447 3.057101 ESP Fit Center 9225 is at 0.322834 1.311885 3.057101 ESP Fit Center 9226 is at -0.081861 1.203447 3.057101 ESP Fit Center 9227 is at -0.378118 0.907190 3.057101 ESP Fit Center 9228 is at -0.486556 0.502495 3.057101 ESP Fit Center 9229 is at 0.727530 -0.198458 3.057101 ESP Fit Center 9230 is at 0.920436 1.537571 2.919983 ESP Fit Center 9231 is at -0.800289 0.911278 2.919983 ESP Fit Center 9232 is at 1.039962 -0.881498 -2.394909 ESP Fit Center 9233 is at 0.920436 -0.532582 -2.583285 ESP Fit Center 9234 is at 1.132225 0.502495 -2.720402 ESP Fit Center 9235 is at 1.023787 0.907190 -2.720402 ESP Fit Center 9236 is at 0.727530 1.203447 -2.720402 ESP Fit Center 9237 is at -0.486556 0.502495 -2.720402 ESP Fit Center 9238 is at -0.378118 0.097800 -2.720402 ESP Fit Center 9239 is at -0.081861 -0.198458 -2.720402 ESP Fit Center 9240 is at 0.322834 -0.306896 -2.720402 ESP Fit Center 9241 is at 0.727530 -0.198458 -2.720402 ESP Fit Center 9242 is at 1.023787 0.097800 -2.720402 ESP Fit Center 9243 is at 0.731334 0.502495 -2.803708 ESP Fit Center 9244 is at 0.527084 0.856266 -2.803708 ESP Fit Center 9245 is at 0.118584 0.856266 -2.803708 ESP Fit Center 9246 is at -0.085666 0.502495 -2.803708 ESP Fit Center 9247 is at 0.118584 0.148723 -2.803708 ESP Fit Center 9248 is at 0.527084 0.148723 -2.803708 ESP Fit Center 9249 is at 0.322834 0.502495 -2.831651 ESP Fit Center 9250 is at -0.287033 1.735635 3.053911 ESP Fit Center 9251 is at 0.121467 1.735635 3.025968 ESP Fit Center 9252 is at -0.082783 2.089407 3.025968 ESP Fit Center 9253 is at -0.491283 2.089407 3.025968 ESP Fit Center 9254 is at -0.695533 1.735635 3.025968 ESP Fit Center 9255 is at -0.491283 1.381864 3.025968 ESP Fit Center 9256 is at -0.082783 1.381864 3.025968 ESP Fit Center 9257 is at 0.522357 1.735635 2.942662 ESP Fit Center 9258 is at 0.413920 2.140331 2.942662 ESP Fit Center 9259 is at 0.117662 2.436588 2.942662 ESP Fit Center 9260 is at -0.287033 2.545026 2.942662 ESP Fit Center 9261 is at -0.691728 2.436588 2.942662 ESP Fit Center 9262 is at -0.987985 2.140331 2.942662 ESP Fit Center 9263 is at -1.096423 1.735635 2.942662 ESP Fit Center 9264 is at -0.987985 1.330940 2.942662 ESP Fit Center 9265 is at -0.691728 1.034683 2.942662 ESP Fit Center 9266 is at -0.884635 2.770712 2.805544 ESP Fit Center 9267 is at -1.202612 2.503897 2.805544 ESP Fit Center 9268 is at -1.410157 2.144419 2.805544 ESP Fit Center 9269 is at -1.482236 1.735635 2.805544 ESP Fit Center 9270 is at -1.410157 1.326852 2.805544 ESP Fit Center 9271 is at -1.202612 0.967374 2.805544 ESP Fit Center 9272 is at -1.185934 3.009089 2.617169 ESP Fit Center 9273 is at -1.349508 3.302669 2.381044 ESP Fit Center 9274 is at -1.185934 3.009089 -2.509348 ESP Fit Center 9275 is at -0.884635 2.770712 -2.697723 ESP Fit Center 9276 is at -1.202612 2.503897 -2.697723 ESP Fit Center 9277 is at -0.884635 0.700559 -2.697723 ESP Fit Center 9278 is at 0.836091 1.326852 -2.697723 ESP Fit Center 9279 is at 0.522357 1.735635 -2.834841 ESP Fit Center 9280 is at -0.691728 2.436588 -2.834841 ESP Fit Center 9281 is at -0.987985 2.140331 -2.834841 ESP Fit Center 9282 is at -1.096423 1.735635 -2.834841 ESP Fit Center 9283 is at -0.987985 1.330940 -2.834841 ESP Fit Center 9284 is at -0.691728 1.034683 -2.834841 ESP Fit Center 9285 is at -0.287033 0.926245 -2.834841 ESP Fit Center 9286 is at 0.117662 1.034683 -2.834841 ESP Fit Center 9287 is at 0.413920 1.330940 -2.834841 ESP Fit Center 9288 is at 0.121467 1.735635 -2.918147 ESP Fit Center 9289 is at -0.082783 2.089407 -2.918147 ESP Fit Center 9290 is at -0.491283 2.089407 -2.918147 ESP Fit Center 9291 is at -0.695533 1.735635 -2.918147 ESP Fit Center 9292 is at -0.491283 1.381864 -2.918147 ESP Fit Center 9293 is at -0.082783 1.381864 -2.918147 ESP Fit Center 9294 is at -0.287033 1.735635 -2.946089 ESP Fit Center 9295 is at 0.462332 2.896864 2.997338 ESP Fit Center 9296 is at 0.870832 2.896864 2.969395 ESP Fit Center 9297 is at 0.666582 3.250636 2.969395 ESP Fit Center 9298 is at 0.258082 3.250636 2.969395 ESP Fit Center 9299 is at 0.053832 2.896864 2.969395 ESP Fit Center 9300 is at 0.258082 2.543093 2.969395 ESP Fit Center 9301 is at 0.666582 2.543093 2.969395 ESP Fit Center 9302 is at 0.867027 3.597817 2.886089 ESP Fit Center 9303 is at 0.462332 3.706255 2.886089 ESP Fit Center 9304 is at 0.057637 3.597817 2.886089 ESP Fit Center 9305 is at -0.238621 3.301560 2.886089 ESP Fit Center 9306 is at -0.347058 2.896864 2.886089 ESP Fit Center 9307 is at 0.867027 2.195912 2.886089 ESP Fit Center 9308 is at 1.059934 3.931941 2.748971 ESP Fit Center 9309 is at 0.669877 4.073910 2.748971 ESP Fit Center 9310 is at 0.254787 4.073910 2.748971 ESP Fit Center 9311 is at -0.135270 3.931941 2.748971 ESP Fit Center 9312 is at -0.453247 3.665126 2.748971 ESP Fit Center 9313 is at -0.660792 3.305648 2.748971 ESP Fit Center 9314 is at 0.779469 4.423014 2.560596 ESP Fit Center 9315 is at 0.355959 4.451982 2.560596 ESP Fit Center 9316 is at -0.059662 4.365615 2.560596 ESP Fit Center 9317 is at -0.436570 4.170318 2.560596 ESP Fit Center 9318 is at -0.746810 3.880574 2.560596 ESP Fit Center 9319 is at -0.967373 3.517873 2.560596 ESP Fit Center 9320 is at 0.968834 4.721119 2.324471 ESP Fit Center 9321 is at 0.564831 4.787352 2.324471 ESP Fit Center 9322 is at 0.156036 4.765187 2.324471 ESP Fit Center 9323 is at -0.238437 4.655662 2.324471 ESP Fit Center 9324 is at -0.600143 4.463898 2.324471 ESP Fit Center 9325 is at -0.912169 4.198861 2.324471 ESP Fit Center 9326 is at -1.159925 3.872944 2.324471 ESP Fit Center 9327 is at -1.331826 3.501386 2.324471 ESP Fit Center 9328 is at 0.979235 5.027569 2.044997 ESP Fit Center 9329 is at 0.566656 5.086889 2.044997 ESP Fit Center 9330 is at 0.150305 5.067056 2.044997 ESP Fit Center 9331 is at -0.254767 4.968786 2.044997 ESP Fit Center 9332 is at -0.633922 4.795632 2.044997 ESP Fit Center 9333 is at -0.973455 4.553851 2.044997 ESP Fit Center 9334 is at -1.261096 4.252183 2.044997 ESP Fit Center 9335 is at -1.486447 3.901530 2.044997 ESP Fit Center 9336 is at 0.978688 5.292764 1.727379 ESP Fit Center 9337 is at 0.566351 5.345566 1.727379 ESP Fit Center 9338 is at -1.568270 4.269312 1.727379 ESP Fit Center 9339 is at 0.879019 5.527726 1.377533 ESP Fit Center 9340 is at 1.177320 5.631731 1.001976 ESP Fit Center 9341 is at 1.285447 5.430151 -1.382858 ESP Fit Center 9342 is at 1.376169 5.171037 -1.732703 ESP Fit Center 9343 is at 0.978688 5.292764 -1.732703 ESP Fit Center 9344 is at 1.373133 4.891240 -2.050322 ESP Fit Center 9345 is at 0.979235 5.027569 -2.050322 ESP Fit Center 9346 is at 0.566656 5.086889 -2.050322 ESP Fit Center 9347 is at -1.486447 3.901530 -2.050322 ESP Fit Center 9348 is at 1.349153 4.569586 -2.329796 ESP Fit Center 9349 is at 0.968834 4.721119 -2.329796 ESP Fit Center 9350 is at 0.564831 4.787352 -2.329796 ESP Fit Center 9351 is at 0.156036 4.765187 -2.329796 ESP Fit Center 9352 is at -0.912169 4.198861 -2.329796 ESP Fit Center 9353 is at -1.159925 3.872944 -2.329796 ESP Fit Center 9354 is at -1.331826 3.501386 -2.329796 ESP Fit Center 9355 is at 1.179459 4.280857 -2.565921 ESP Fit Center 9356 is at 0.779469 4.423014 -2.565921 ESP Fit Center 9357 is at 0.355959 4.451982 -2.565921 ESP Fit Center 9358 is at -0.059662 4.365615 -2.565921 ESP Fit Center 9359 is at -0.436570 4.170318 -2.565921 ESP Fit Center 9360 is at -0.746810 3.880574 -2.565921 ESP Fit Center 9361 is at -0.967373 3.517873 -2.565921 ESP Fit Center 9362 is at -1.081902 3.109114 -2.565921 ESP Fit Center 9363 is at 1.059934 3.931941 -2.754296 ESP Fit Center 9364 is at 0.669877 4.073910 -2.754296 ESP Fit Center 9365 is at 0.254787 4.073910 -2.754296 ESP Fit Center 9366 is at -0.135270 3.931941 -2.754296 ESP Fit Center 9367 is at -0.453247 3.665126 -2.754296 ESP Fit Center 9368 is at -0.660792 3.305648 -2.754296 ESP Fit Center 9369 is at -0.732871 2.896864 -2.754296 ESP Fit Center 9370 is at 1.059934 1.861788 -2.754296 ESP Fit Center 9371 is at 1.271722 2.896864 -2.891414 ESP Fit Center 9372 is at 1.163284 3.301560 -2.891414 ESP Fit Center 9373 is at 0.867027 3.597817 -2.891414 ESP Fit Center 9374 is at 0.462332 3.706255 -2.891414 ESP Fit Center 9375 is at 0.057637 3.597817 -2.891414 ESP Fit Center 9376 is at -0.238621 3.301560 -2.891414 ESP Fit Center 9377 is at -0.347058 2.896864 -2.891414 ESP Fit Center 9378 is at -0.238621 2.492169 -2.891414 ESP Fit Center 9379 is at 0.057637 2.195912 -2.891414 ESP Fit Center 9380 is at 0.462332 2.087474 -2.891414 ESP Fit Center 9381 is at 0.867027 2.195912 -2.891414 ESP Fit Center 9382 is at 1.163284 2.492169 -2.891414 ESP Fit Center 9383 is at 0.870832 2.896864 -2.974720 ESP Fit Center 9384 is at 0.666582 3.250636 -2.974720 ESP Fit Center 9385 is at 0.258082 3.250636 -2.974720 ESP Fit Center 9386 is at 0.053832 2.896864 -2.974720 ESP Fit Center 9387 is at 0.258082 2.543093 -2.974720 ESP Fit Center 9388 is at 0.666582 2.543093 -2.974720 ESP Fit Center 9389 is at 0.462332 2.896864 -3.002662 ESP Fit Center 9390 is at 1.711917 0.421660 3.224922 ESP Fit Center 9391 is at 2.120417 0.421660 3.196980 ESP Fit Center 9392 is at 1.916167 0.775431 3.196980 ESP Fit Center 9393 is at 1.507667 0.775431 3.196980 ESP Fit Center 9394 is at 1.303417 0.421660 3.196980 ESP Fit Center 9395 is at 1.507667 0.067888 3.196980 ESP Fit Center 9396 is at 1.916167 0.067888 3.196980 ESP Fit Center 9397 is at 2.521307 0.421660 3.113674 ESP Fit Center 9398 is at 2.412870 0.826355 3.113674 ESP Fit Center 9399 is at 2.116612 1.122612 3.113674 ESP Fit Center 9400 is at 1.711917 1.231050 3.113674 ESP Fit Center 9401 is at 1.307222 1.122612 3.113674 ESP Fit Center 9402 is at 1.010964 0.826355 3.113674 ESP Fit Center 9403 is at 0.902527 0.421660 3.113674 ESP Fit Center 9404 is at 1.010964 0.016965 3.113674 ESP Fit Center 9405 is at 1.307222 -0.279293 3.113674 ESP Fit Center 9406 is at 1.711917 -0.387731 3.113674 ESP Fit Center 9407 is at 2.116612 -0.279293 3.113674 ESP Fit Center 9408 is at 2.412870 0.016965 3.113674 ESP Fit Center 9409 is at 1.114315 1.456736 2.976556 ESP Fit Center 9410 is at 1.114315 -0.613417 2.976556 ESP Fit Center 9411 is at 1.189923 -1.047091 -2.338336 ESP Fit Center 9412 is at 1.114315 -0.613417 -2.526711 ESP Fit Center 9413 is at 1.504372 -0.755386 -2.526711 ESP Fit Center 9414 is at 1.919462 -0.755386 -2.526711 ESP Fit Center 9415 is at 1.307222 1.122612 -2.663829 ESP Fit Center 9416 is at 1.307222 -0.279293 -2.663829 ESP Fit Center 9417 is at 1.711917 -0.387731 -2.663829 ESP Fit Center 9418 is at 2.116612 -0.279293 -2.663829 ESP Fit Center 9419 is at 2.120417 0.421660 -2.747135 ESP Fit Center 9420 is at 1.916167 0.775431 -2.747135 ESP Fit Center 9421 is at 1.507667 0.775431 -2.747135 ESP Fit Center 9422 is at 1.303417 0.421660 -2.747135 ESP Fit Center 9423 is at 1.507667 0.067888 -2.747135 ESP Fit Center 9424 is at 1.916167 0.067888 -2.747135 ESP Fit Center 9425 is at 1.711917 0.421660 -2.775078 ESP Fit Center 9426 is at 1.838039 2.803644 3.055435 ESP Fit Center 9427 is at 2.246539 2.803644 3.027492 ESP Fit Center 9428 is at 2.042289 3.157416 3.027492 ESP Fit Center 9429 is at 1.633789 3.157416 3.027492 ESP Fit Center 9430 is at 1.429539 2.803644 3.027492 ESP Fit Center 9431 is at 1.633789 2.449873 3.027492 ESP Fit Center 9432 is at 2.042289 2.449873 3.027492 ESP Fit Center 9433 is at 2.647430 2.803644 2.944186 ESP Fit Center 9434 is at 2.538992 3.208339 2.944186 ESP Fit Center 9435 is at 2.242734 3.504597 2.944186 ESP Fit Center 9436 is at 1.838039 3.613035 2.944186 ESP Fit Center 9437 is at 1.433344 3.504597 2.944186 ESP Fit Center 9438 is at 1.137087 3.208339 2.944186 ESP Fit Center 9439 is at 1.028649 2.803644 2.944186 ESP Fit Center 9440 is at 1.137087 2.398949 2.944186 ESP Fit Center 9441 is at 1.433344 2.102692 2.944186 ESP Fit Center 9442 is at 2.961163 3.212428 2.807068 ESP Fit Center 9443 is at 2.753618 3.571906 2.807068 ESP Fit Center 9444 is at 2.435641 3.838721 2.807068 ESP Fit Center 9445 is at 2.045584 3.980690 2.807068 ESP Fit Center 9446 is at 1.630494 3.980690 2.807068 ESP Fit Center 9447 is at 1.240438 3.838721 2.807068 ESP Fit Center 9448 is at 3.338988 3.224190 2.618693 ESP Fit Center 9449 is at 3.169867 3.613547 2.618693 ESP Fit Center 9450 is at 2.901970 3.942836 2.618693 ESP Fit Center 9451 is at 2.555167 4.187637 2.618693 ESP Fit Center 9452 is at 2.155177 4.329793 2.618693 ESP Fit Center 9453 is at 1.731666 4.358762 2.618693 ESP Fit Center 9454 is at 1.316045 4.272395 2.618693 ESP Fit Center 9455 is at 3.687040 3.210640 2.382568 ESP Fit Center 9456 is at 3.556319 3.598605 2.382568 ESP Fit Center 9457 is at 3.345254 3.949399 2.382568 ESP Fit Center 9458 is at 3.063712 4.246618 2.382568 ESP Fit Center 9459 is at 2.724860 4.476366 2.382568 ESP Fit Center 9460 is at 2.344541 4.627899 2.382568 ESP Fit Center 9461 is at 1.940539 4.694131 2.382568 ESP Fit Center 9462 is at 1.531743 4.671967 2.382568 ESP Fit Center 9463 is at 3.873493 3.618517 2.103094 ESP Fit Center 9464 is at 3.682494 3.989003 2.103094 ESP Fit Center 9465 is at 2.354943 4.934349 2.103094 ESP Fit Center 9466 is at 1.942363 4.993669 2.103094 ESP Fit Center 9467 is at 1.526013 4.973836 2.103094 ESP Fit Center 9468 is at 4.148947 3.620140 1.785476 ESP Fit Center 9469 is at 1.942059 5.252346 1.785476 ESP Fit Center 9470 is at 1.526730 5.234703 1.785476 ESP Fit Center 9471 is at 4.371326 3.626759 1.435630 ESP Fit Center 9472 is at 1.421352 5.434506 1.435630 ESP Fit Center 9473 is at 1.324591 5.583405 1.060073 ESP Fit Center 9474 is at 1.421352 5.434506 -1.324761 ESP Fit Center 9475 is at 4.253695 3.217850 -1.674606 ESP Fit Center 9476 is at 4.148947 3.620140 -1.674606 ESP Fit Center 9477 is at 1.526730 5.234703 -1.674606 ESP Fit Center 9478 is at 3.990926 3.218579 -1.992225 ESP Fit Center 9479 is at 3.873493 3.618517 -1.992225 ESP Fit Center 9480 is at 1.942363 4.993669 -1.992225 ESP Fit Center 9481 is at 1.526013 4.973836 -1.992225 ESP Fit Center 9482 is at 3.731303 2.803644 -2.271699 ESP Fit Center 9483 is at 3.687040 3.210640 -2.271699 ESP Fit Center 9484 is at 3.556319 3.598605 -2.271699 ESP Fit Center 9485 is at 3.345254 3.949399 -2.271699 ESP Fit Center 9486 is at 3.063712 4.246618 -2.271699 ESP Fit Center 9487 is at 2.724860 4.476366 -2.271699 ESP Fit Center 9488 is at 2.344541 4.627899 -2.271699 ESP Fit Center 9489 is at 1.940539 4.694131 -2.271699 ESP Fit Center 9490 is at 1.531743 4.671967 -2.271699 ESP Fit Center 9491 is at 3.396791 2.803644 -2.507824 ESP Fit Center 9492 is at 3.338988 3.224190 -2.507824 ESP Fit Center 9493 is at 3.169867 3.613547 -2.507824 ESP Fit Center 9494 is at 2.901970 3.942836 -2.507824 ESP Fit Center 9495 is at 2.555167 4.187637 -2.507824 ESP Fit Center 9496 is at 2.155177 4.329793 -2.507824 ESP Fit Center 9497 is at 1.731666 4.358762 -2.507824 ESP Fit Center 9498 is at 3.033243 2.803644 -2.696199 ESP Fit Center 9499 is at 2.961163 3.212428 -2.696199 ESP Fit Center 9500 is at 2.753618 3.571906 -2.696199 ESP Fit Center 9501 is at 2.435641 3.838721 -2.696199 ESP Fit Center 9502 is at 2.045584 3.980690 -2.696199 ESP Fit Center 9503 is at 1.630494 3.980690 -2.696199 ESP Fit Center 9504 is at 1.240438 1.768568 -2.696199 ESP Fit Center 9505 is at 2.961163 2.394861 -2.696199 ESP Fit Center 9506 is at 2.647430 2.803644 -2.833317 ESP Fit Center 9507 is at 2.538992 3.208339 -2.833317 ESP Fit Center 9508 is at 2.242734 3.504597 -2.833317 ESP Fit Center 9509 is at 1.838039 3.613035 -2.833317 ESP Fit Center 9510 is at 1.433344 3.504597 -2.833317 ESP Fit Center 9511 is at 1.433344 2.102692 -2.833317 ESP Fit Center 9512 is at 1.838039 1.994254 -2.833317 ESP Fit Center 9513 is at 2.242734 2.102692 -2.833317 ESP Fit Center 9514 is at 2.538992 2.398949 -2.833317 ESP Fit Center 9515 is at 2.246539 2.803644 -2.916623 ESP Fit Center 9516 is at 2.042289 3.157416 -2.916623 ESP Fit Center 9517 is at 1.633789 3.157416 -2.916623 ESP Fit Center 9518 is at 1.429539 2.803644 -2.916623 ESP Fit Center 9519 is at 1.633789 2.449873 -2.916623 ESP Fit Center 9520 is at 2.042289 2.449873 -2.916623 ESP Fit Center 9521 is at 1.838039 2.803644 -2.944565 ESP Fit Center 9522 is at 2.476204 1.574963 3.166848 ESP Fit Center 9523 is at 2.884704 1.574963 3.138906 ESP Fit Center 9524 is at 2.680454 1.928735 3.138906 ESP Fit Center 9525 is at 2.271954 1.928735 3.138906 ESP Fit Center 9526 is at 2.067705 1.574963 3.138906 ESP Fit Center 9527 is at 2.271954 1.221192 3.138906 ESP Fit Center 9528 is at 2.680454 1.221192 3.138906 ESP Fit Center 9529 is at 3.285595 1.574963 3.055600 ESP Fit Center 9530 is at 3.177157 1.979659 3.055600 ESP Fit Center 9531 is at 2.880900 2.275916 3.055600 ESP Fit Center 9532 is at 2.476204 2.384354 3.055600 ESP Fit Center 9533 is at 2.071509 2.275916 3.055600 ESP Fit Center 9534 is at 1.775252 1.979659 3.055600 ESP Fit Center 9535 is at 1.666814 1.574963 3.055600 ESP Fit Center 9536 is at 2.880900 0.874011 3.055600 ESP Fit Center 9537 is at 3.177157 1.170268 3.055600 ESP Fit Center 9538 is at 3.671408 1.574963 2.918482 ESP Fit Center 9539 is at 3.599328 1.983747 2.918482 ESP Fit Center 9540 is at 3.391783 2.343225 2.918482 ESP Fit Center 9541 is at 3.073806 2.610040 2.918482 ESP Fit Center 9542 is at 1.353081 1.983747 2.918482 ESP Fit Center 9543 is at 4.034956 1.574963 2.730106 ESP Fit Center 9544 is at 3.977154 1.995510 2.730106 ESP Fit Center 9545 is at 3.808032 2.384866 2.730106 ESP Fit Center 9546 is at 3.540135 2.714155 2.730106 ESP Fit Center 9547 is at 3.193332 2.958956 2.730106 ESP Fit Center 9548 is at 4.325205 1.981959 2.493982 ESP Fit Center 9549 is at 4.194484 2.369924 2.493982 ESP Fit Center 9550 is at 3.983419 2.720718 2.493982 ESP Fit Center 9551 is at 3.701877 3.017937 2.493982 ESP Fit Center 9552 is at 4.320659 2.760323 2.214508 ESP Fit Center 9553 is at 4.062997 3.087967 2.214508 ESP Fit Center 9554 is at 4.383100 3.114674 1.896889 ESP Fit Center 9555 is at 4.359693 3.458452 1.547043 ESP Fit Center 9556 is at 4.615883 2.770260 -1.563193 ESP Fit Center 9557 is at 4.383100 3.114674 -1.563193 ESP Fit Center 9558 is at 4.511658 2.389836 -1.880811 ESP Fit Center 9559 is at 4.320659 2.760323 -1.880811 ESP Fit Center 9560 is at 4.194484 2.369924 -2.160286 ESP Fit Center 9561 is at 3.983419 2.720718 -2.160286 ESP Fit Center 9562 is at 3.977154 1.995510 -2.396410 ESP Fit Center 9563 is at 3.808032 2.384866 -2.396410 ESP Fit Center 9564 is at 3.599328 1.983747 -2.584786 ESP Fit Center 9565 is at 3.391783 2.343225 -2.584786 ESP Fit Center 9566 is at 3.285595 1.574963 -2.721904 ESP Fit Center 9567 is at 3.177157 1.979659 -2.721904 ESP Fit Center 9568 is at 2.880900 2.275916 -2.721904 ESP Fit Center 9569 is at 1.666814 1.574963 -2.721904 ESP Fit Center 9570 is at 1.775252 1.170268 -2.721904 ESP Fit Center 9571 is at 2.071509 0.874011 -2.721904 ESP Fit Center 9572 is at 2.476204 0.765573 -2.721904 ESP Fit Center 9573 is at 2.884704 1.574963 -2.805210 ESP Fit Center 9574 is at 2.680454 1.928735 -2.805210 ESP Fit Center 9575 is at 2.271954 1.928735 -2.805210 ESP Fit Center 9576 is at 2.067705 1.574963 -2.805210 ESP Fit Center 9577 is at 2.271954 1.221192 -2.805210 ESP Fit Center 9578 is at 2.680454 1.221192 -2.805210 ESP Fit Center 9579 is at 2.476204 1.574963 -2.833152 ESP Fit Center 9580 is at 1.981021 -0.478368 3.102963 ESP Fit Center 9581 is at 1.772362 -0.839776 3.102963 ESP Fit Center 9582 is at 1.364366 -0.839776 3.009840 ESP Fit Center 9583 is at 1.474937 -1.252433 3.009840 ESP Fit Center 9584 is at 1.777023 -1.554519 3.009840 ESP Fit Center 9585 is at 0.974806 -0.839776 2.856949 ESP Fit Center 9586 is at 1.048072 -1.255287 2.856949 ESP Fit Center 9587 is at 1.259032 -1.620682 2.856949 ESP Fit Center 9588 is at 1.582243 -1.891888 2.856949 ESP Fit Center 9589 is at 1.074364 -1.955093 2.647705 ESP Fit Center 9590 is at 1.401032 -2.205754 2.647705 ESP Fit Center 9591 is at 1.781446 -2.363327 2.647705 ESP Fit Center 9592 is at 1.120909 -2.416096 2.386782 ESP Fit Center 9593 is at 1.484758 -2.608997 2.386782 ESP Fit Center 9594 is at 1.095116 -2.735616 2.080008 ESP Fit Center 9595 is at 1.473687 -2.908504 2.080008 ESP Fit Center 9596 is at 1.479623 -3.158357 1.734236 ESP Fit Center 9597 is at 1.384244 -3.318654 1.357191 ESP Fit Center 9598 is at 1.466334 -3.471993 0.957295 ESP Fit Center 9599 is at 1.568364 -3.561941 0.543481 ESP Fit Center 9600 is at 1.568364 -3.561941 0.124992 ESP Fit Center 9601 is at 1.981021 -3.624139 0.124992 ESP Fit Center 9602 is at 1.466334 -3.471993 -0.288822 ESP Fit Center 9603 is at 1.876618 -3.551563 -0.288822 ESP Fit Center 9604 is at 1.384244 -3.318654 -0.688718 ESP Fit Center 9605 is at 1.781942 -3.414133 -0.688718 ESP Fit Center 9606 is at 1.479623 -3.158357 -1.065764 ESP Fit Center 9607 is at 1.881678 -3.245007 -1.065764 ESP Fit Center 9608 is at 1.473687 -2.908504 -1.411535 ESP Fit Center 9609 is at 1.120909 -2.416096 -1.718309 ESP Fit Center 9610 is at 1.484758 -2.608997 -1.718309 ESP Fit Center 9611 is at 1.401032 -2.205754 -1.979232 ESP Fit Center 9612 is at 1.259032 -1.620682 -2.188476 ESP Fit Center 9613 is at 1.582243 -1.891888 -2.188476 ESP Fit Center 9614 is at 1.474937 -1.252433 -2.341367 ESP Fit Center 9615 is at 4.600831 2.657194 2.036172 ESP Fit Center 9616 is at 4.645743 3.004449 1.740355 ESP Fit Center 9617 is at 4.647294 3.293614 1.397665 ESP Fit Center 9618 is at 4.856043 3.366823 1.018513 ESP Fit Center 9619 is at 4.856043 3.366823 -0.623183 ESP Fit Center 9620 is at 4.647294 3.293614 -1.002335 ESP Fit Center 9621 is at 4.645743 3.004449 -1.345025 ESP Fit Center 9622 is at 3.561128 -1.078519 3.565698 ESP Fit Center 9623 is at 3.969628 -1.078519 3.537756 ESP Fit Center 9624 is at 3.356878 -0.724748 3.537756 ESP Fit Center 9625 is at 3.152628 -1.078519 3.537756 ESP Fit Center 9626 is at 3.356878 -1.432291 3.537756 ESP Fit Center 9627 is at 3.765378 -1.432291 3.537756 ESP Fit Center 9628 is at 2.860175 -0.673824 3.454450 ESP Fit Center 9629 is at 2.751737 -1.078519 3.454450 ESP Fit Center 9630 is at 2.860175 -1.483214 3.454450 ESP Fit Center 9631 is at 3.156433 -1.779472 3.454450 ESP Fit Center 9632 is at 3.965823 -1.779472 3.454450 ESP Fit Center 9633 is at 4.262080 -1.483214 3.454450 ESP Fit Center 9634 is at 2.645549 -0.310257 3.317332 ESP Fit Center 9635 is at 2.438004 -0.669736 3.317332 ESP Fit Center 9636 is at 2.365924 -1.078519 3.317332 ESP Fit Center 9637 is at 2.438004 -1.487303 3.317332 ESP Fit Center 9638 is at 2.645549 -1.846781 3.317332 ESP Fit Center 9639 is at 4.476707 -1.846781 3.317332 ESP Fit Center 9640 is at 4.684251 -1.487303 3.317332 ESP Fit Center 9641 is at 2.351986 -0.094810 3.128956 ESP Fit Center 9642 is at 2.131423 -0.457511 3.128956 ESP Fit Center 9643 is at 2.016894 -0.866269 3.128956 ESP Fit Center 9644 is at 2.016894 -1.290769 3.128956 ESP Fit Center 9645 is at 2.131423 -1.699528 3.128956 ESP Fit Center 9646 is at 2.351986 -2.062229 3.128956 ESP Fit Center 9647 is at 4.892956 -1.888422 3.128956 ESP Fit Center 9648 is at 5.062077 -1.499065 3.128956 ESP Fit Center 9649 is at 1.938871 -2.054599 2.892832 ESP Fit Center 9650 is at 5.279407 -1.873480 2.892832 ESP Fit Center 9651 is at 5.410128 -1.485515 2.892832 ESP Fit Center 9652 is at 5.596582 -1.893392 2.613357 ESP Fit Center 9653 is at 5.714014 -1.493454 2.613357 ESP Fit Center 9654 is at 2.092502 -3.622254 -0.044670 ESP Fit Center 9655 is at 2.268603 -3.592496 -0.438941 ESP Fit Center 9656 is at 2.648415 -3.753899 -0.438941 ESP Fit Center 9657 is at 1.890779 -0.933739 -2.480177 ESP Fit Center 9658 is at 2.229163 -0.523890 -2.797796 ESP Fit Center 9659 is at 2.150279 -0.933180 -2.797796 ESP Fit Center 9660 is at 2.538702 -0.537069 -3.077270 ESP Fit Center 9661 is at 2.450694 -0.936893 -3.077270 ESP Fit Center 9662 is at 2.903154 -0.520583 -3.313395 ESP Fit Center 9663 is at 2.788626 -0.929341 -3.313395 ESP Fit Center 9664 is at 5.455983 -0.732807 -3.501770 ESP Fit Center 9665 is at 5.248438 -0.373329 -3.501770 ESP Fit Center 9666 is at 3.209735 -0.732807 -3.501770 ESP Fit Center 9667 is at 3.137656 -1.141591 -3.501770 ESP Fit Center 9668 is at 5.248438 -1.909853 -3.501770 ESP Fit Center 9669 is at 5.142249 -1.141591 -3.638888 ESP Fit Center 9670 is at 5.033812 -0.736896 -3.638888 ESP Fit Center 9671 is at 4.737554 -0.440638 -3.638888 ESP Fit Center 9672 is at 3.631907 -0.736896 -3.638888 ESP Fit Center 9673 is at 3.523469 -1.141591 -3.638888 ESP Fit Center 9674 is at 4.737554 -1.842544 -3.638888 ESP Fit Center 9675 is at 5.033812 -1.546286 -3.638888 ESP Fit Center 9676 is at 4.741359 -1.141591 -3.722194 ESP Fit Center 9677 is at 4.537109 -0.787820 -3.722194 ESP Fit Center 9678 is at 4.128609 -0.787820 -3.722194 ESP Fit Center 9679 is at 3.924359 -1.141591 -3.722194 ESP Fit Center 9680 is at 4.128609 -1.495362 -3.722194 ESP Fit Center 9681 is at 4.537109 -1.495362 -3.722194 ESP Fit Center 9682 is at 4.332859 -1.141591 -3.750136 ESP Fit Center 9683 is at 3.602397 -2.038022 3.465549 ESP Fit Center 9684 is at 4.019152 -2.038022 3.429088 ESP Fit Center 9685 is at 3.185641 -2.038022 3.429088 ESP Fit Center 9686 is at 3.394019 -2.398943 3.429088 ESP Fit Center 9687 is at 3.810774 -2.398943 3.429088 ESP Fit Center 9688 is at 4.423245 -2.038022 3.320811 ESP Fit Center 9689 is at 2.781548 -2.038022 3.320811 ESP Fit Center 9690 is at 2.891521 -2.448446 3.320811 ESP Fit Center 9691 is at 3.191972 -2.748898 3.320811 ESP Fit Center 9692 is at 3.602397 -2.858871 3.320811 ESP Fit Center 9693 is at 4.012821 -2.748898 3.320811 ESP Fit Center 9694 is at 4.313272 -2.448446 3.320811 ESP Fit Center 9695 is at 4.802397 -2.038022 3.144010 ESP Fit Center 9696 is at 2.474765 -2.448446 3.144010 ESP Fit Center 9697 is at 2.683143 -2.809367 3.144010 ESP Fit Center 9698 is at 3.002397 -3.077253 3.144010 ESP Fit Center 9699 is at 3.394019 -3.219792 3.144010 ESP Fit Center 9700 is at 3.810774 -3.219792 3.144010 ESP Fit Center 9701 is at 4.202397 -3.077253 3.144010 ESP Fit Center 9702 is at 4.521650 -2.809367 3.144010 ESP Fit Center 9703 is at 4.730028 -2.448446 3.144010 ESP Fit Center 9704 is at 2.074075 -2.248085 2.904056 ESP Fit Center 9705 is at 2.187424 -2.652632 2.904056 ESP Fit Center 9706 is at 2.405714 -3.011595 2.904056 ESP Fit Center 9707 is at 2.712757 -3.298354 2.904056 ESP Fit Center 9708 is at 3.085781 -3.491639 2.904056 ESP Fit Center 9709 is at 3.497120 -3.577116 2.904056 ESP Fit Center 9710 is at 3.916266 -3.548446 2.904056 ESP Fit Center 9711 is at 4.312134 -3.407754 2.904056 ESP Fit Center 9712 is at 4.655365 -3.165476 2.904056 ESP Fit Center 9713 is at 4.920501 -2.839579 2.904056 ESP Fit Center 9714 is at 5.087880 -2.454235 2.904056 ESP Fit Center 9715 is at 1.874765 -2.666829 2.608239 ESP Fit Center 9716 is at 2.066347 -3.048298 2.608239 ESP Fit Center 9717 is at 2.340737 -3.375304 2.608239 ESP Fit Center 9718 is at 2.683143 -3.630216 2.608239 ESP Fit Center 9719 is at 3.075107 -3.799292 2.608239 ESP Fit Center 9720 is at 3.495497 -3.873418 2.608239 ESP Fit Center 9721 is at 3.921650 -3.848598 2.608239 ESP Fit Center 9722 is at 4.330592 -3.726169 2.608239 ESP Fit Center 9723 is at 4.700277 -3.512731 2.608239 ESP Fit Center 9724 is at 5.010774 -3.219792 2.608239 ESP Fit Center 9725 is at 5.245346 -2.863143 2.608239 ESP Fit Center 9726 is at 5.391346 -2.462011 2.608239 ESP Fit Center 9727 is at 1.785101 -3.046703 2.265549 ESP Fit Center 9728 is at 2.025347 -3.391874 2.265549 ESP Fit Center 9729 is at 2.330158 -3.681619 2.265549 ESP Fit Center 9730 is at 2.687055 -3.904074 2.265549 ESP Fit Center 9731 is at 3.081425 -4.050133 2.265549 ESP Fit Center 9732 is at 3.497124 -4.113815 2.265549 ESP Fit Center 9733 is at 3.917133 -4.092515 2.265549 ESP Fit Center 9734 is at 4.324257 -3.987103 2.265549 ESP Fit Center 9735 is at 4.701828 -3.801896 2.265549 ESP Fit Center 9736 is at 5.034387 -3.544476 2.265549 ESP Fit Center 9737 is at 5.308321 -3.225381 2.265549 ESP Fit Center 9738 is at 5.512415 -2.857675 2.265549 ESP Fit Center 9739 is at 5.638311 -2.456413 2.265549 ESP Fit Center 9740 is at 1.829641 -3.432133 1.886397 ESP Fit Center 9741 is at 2.125514 -3.742436 1.886397 ESP Fit Center 9742 is at 2.474765 -3.991137 1.886397 ESP Fit Center 9743 is at 2.864773 -4.169247 1.886397 ESP Fit Center 9744 is at 3.281439 -4.270329 1.886397 ESP Fit Center 9745 is at 3.709706 -4.290730 1.886397 ESP Fit Center 9746 is at 4.134095 -4.229712 1.886397 ESP Fit Center 9747 is at 4.539266 -4.089481 1.886397 ESP Fit Center 9748 is at 4.910577 -3.875105 1.886397 ESP Fit Center 9749 is at 5.234607 -3.594331 1.886397 ESP Fit Center 9750 is at 5.499644 -3.257309 1.886397 ESP Fit Center 9751 is at 1.690254 -3.427275 1.482305 ESP Fit Center 9752 is at 1.969043 -3.746376 1.482305 ESP Fit Center 9753 is at 2.300330 -4.010568 1.482305 ESP Fit Center 9754 is at 2.673467 -4.211362 1.482305 ESP Fit Center 9755 is at 3.076460 -4.342302 1.482305 ESP Fit Center 9756 is at 3.496357 -4.399181 1.482305 ESP Fit Center 9757 is at 3.919662 -4.380170 1.482305 ESP Fit Center 9758 is at 4.332770 -4.285881 1.482305 ESP Fit Center 9759 is at 4.722403 -4.119344 1.482305 ESP Fit Center 9760 is at 5.076039 -3.885911 1.482305 ESP Fit Center 9761 is at 1.763890 -3.580712 1.065549 ESP Fit Center 9762 is at 2.059706 -3.876529 1.065549 ESP Fit Center 9763 is at 2.402397 -4.116483 1.065549 ESP Fit Center 9764 is at 2.781548 -4.293285 1.065549 ESP Fit Center 9765 is at 3.185641 -4.401561 1.065549 ESP Fit Center 9766 is at 3.602397 -4.438022 1.065549 ESP Fit Center 9767 is at 4.019152 -4.401561 1.065549 ESP Fit Center 9768 is at 4.423245 -4.293285 1.065549 ESP Fit Center 9769 is at 4.802397 -4.116483 1.065549 ESP Fit Center 9770 is at 1.969043 -3.746376 0.648793 ESP Fit Center 9771 is at 2.300330 -4.010568 0.648793 ESP Fit Center 9772 is at 2.673467 -4.211362 0.648793 ESP Fit Center 9773 is at 3.076460 -4.342302 0.648793 ESP Fit Center 9774 is at 3.496357 -4.399181 0.648793 ESP Fit Center 9775 is at 3.919662 -4.380170 0.648793 ESP Fit Center 9776 is at 4.332770 -4.285881 0.648793 ESP Fit Center 9777 is at 2.125514 -3.742436 0.244701 ESP Fit Center 9778 is at 2.474765 -3.991137 0.244701 ESP Fit Center 9779 is at 2.864773 -4.169247 0.244701 ESP Fit Center 9780 is at 3.281439 -4.270329 0.244701 ESP Fit Center 9781 is at 3.709706 -4.290730 0.244701 ESP Fit Center 9782 is at 4.134095 -4.229712 0.244701 ESP Fit Center 9783 is at 2.687055 -3.904074 -0.134451 ESP Fit Center 9784 is at 3.081425 -4.050133 -0.134451 ESP Fit Center 9785 is at 3.497124 -4.113815 -0.134451 ESP Fit Center 9786 is at 3.917133 -4.092515 -0.134451 ESP Fit Center 9787 is at 3.976192 -0.332219 3.625981 ESP Fit Center 9788 is at 4.392948 -0.332219 3.589520 ESP Fit Center 9789 is at 4.184570 0.028702 3.589520 ESP Fit Center 9790 is at 3.767814 0.028702 3.589520 ESP Fit Center 9791 is at 3.559436 -0.332219 3.589520 ESP Fit Center 9792 is at 3.767814 -0.693140 3.589520 ESP Fit Center 9793 is at 4.184570 -0.693140 3.589520 ESP Fit Center 9794 is at 4.797040 -0.332219 3.481244 ESP Fit Center 9795 is at 4.687068 0.078205 3.481244 ESP Fit Center 9796 is at 4.386616 0.378657 3.481244 ESP Fit Center 9797 is at 3.976192 0.488629 3.481244 ESP Fit Center 9798 is at 3.565768 0.378657 3.481244 ESP Fit Center 9799 is at 3.265317 0.078205 3.481244 ESP Fit Center 9800 is at 3.155344 -0.332219 3.481244 ESP Fit Center 9801 is at 4.386616 -1.043094 3.481244 ESP Fit Center 9802 is at 4.687068 -0.742643 3.481244 ESP Fit Center 9803 is at 5.176192 -0.332219 3.304442 ESP Fit Center 9804 is at 5.103823 0.078205 3.304442 ESP Fit Center 9805 is at 4.895445 0.439126 3.304442 ESP Fit Center 9806 is at 4.576192 0.707012 3.304442 ESP Fit Center 9807 is at 4.184570 0.849550 3.304442 ESP Fit Center 9808 is at 3.767814 0.849550 3.304442 ESP Fit Center 9809 is at 3.376192 0.707012 3.304442 ESP Fit Center 9810 is at 3.056939 0.439126 3.304442 ESP Fit Center 9811 is at 2.848561 0.078205 3.304442 ESP Fit Center 9812 is at 4.895445 -1.103564 3.304442 ESP Fit Center 9813 is at 5.103823 -0.742643 3.304442 ESP Fit Center 9814 is at 5.518882 -0.332219 3.064488 ESP Fit Center 9815 is at 5.461675 0.083994 3.064488 ESP Fit Center 9816 is at 5.294297 0.469338 3.064488 ESP Fit Center 9817 is at 5.029160 0.795235 3.064488 ESP Fit Center 9818 is at 4.685930 1.037513 3.064488 ESP Fit Center 9819 is at 4.290062 1.178205 3.064488 ESP Fit Center 9820 is at 3.870915 1.206875 3.064488 ESP Fit Center 9821 is at 3.459577 1.121398 3.064488 ESP Fit Center 9822 is at 3.086553 0.928113 3.064488 ESP Fit Center 9823 is at 2.779510 0.641354 3.064488 ESP Fit Center 9824 is at 5.294297 -1.133776 3.064488 ESP Fit Center 9825 is at 5.461675 -0.748432 3.064488 ESP Fit Center 9826 is at 4.704387 1.355928 2.768672 ESP Fit Center 9827 is at 4.295445 1.478357 2.768672 ESP Fit Center 9828 is at 5.619142 -1.157339 2.768672 ESP Fit Center 9829 is at 5.765142 -0.756208 2.768672 ESP Fit Center 9830 is at 5.745139 -2.209727 2.320705 ESP Fit Center 9831 is at 5.952684 -2.577382 2.183587 ESP Fit Center 9832 is at 6.342741 -2.435413 2.183587 ESP Fit Center 9833 is at 5.328451 -4.031199 -1.948242 ESP Fit Center 9834 is at 5.745139 -4.063993 -1.948242 ESP Fit Center 9835 is at 6.954413 -3.773671 -1.948242 ESP Fit Center 9836 is at 7.310796 -3.555280 -1.948242 ESP Fit Center 9837 is at 5.433830 -3.831395 -2.298088 ESP Fit Center 9838 is at 5.849158 -3.849038 -2.298088 ESP Fit Center 9839 is at 6.261495 -3.796236 -2.298088 ESP Fit Center 9840 is at 6.658976 -3.674509 -2.298088 ESP Fit Center 9841 is at 7.030169 -3.487358 -2.298088 ESP Fit Center 9842 is at 7.364393 -3.240167 -2.298088 ESP Fit Center 9843 is at 5.433112 -3.570528 -2.615706 ESP Fit Center 9844 is at 5.849463 -3.590361 -2.615706 ESP Fit Center 9845 is at 6.262042 -3.531041 -2.615706 ESP Fit Center 9846 is at 6.655940 -3.394712 -2.615706 ESP Fit Center 9847 is at 7.016918 -3.186301 -2.615706 ESP Fit Center 9848 is at 7.331931 -2.913341 -2.615706 ESP Fit Center 9849 is at 5.438843 -3.268660 -2.895181 ESP Fit Center 9850 is at 5.847638 -3.290824 -2.895181 ESP Fit Center 9851 is at 6.251641 -3.224591 -2.895181 ESP Fit Center 9852 is at 6.631960 -3.073058 -2.895181 ESP Fit Center 9853 is at 6.970812 -2.843311 -2.895181 ESP Fit Center 9854 is at 7.252353 -2.546091 -2.895181 ESP Fit Center 9855 is at 7.463419 -2.195298 -2.895181 ESP Fit Center 9856 is at 7.303891 -1.400337 -3.131305 ESP Fit Center 9857 is at 7.246088 -0.979791 -3.131305 ESP Fit Center 9858 is at 7.076967 -0.590434 -3.131305 ESP Fit Center 9859 is at 6.809070 -0.261145 -3.131305 ESP Fit Center 9860 is at 6.462266 -0.016344 -3.131305 ESP Fit Center 9861 is at 6.062276 0.125812 -3.131305 ESP Fit Center 9862 is at 5.638766 -2.955455 -3.131305 ESP Fit Center 9863 is at 6.062276 -2.926486 -3.131305 ESP Fit Center 9864 is at 6.462266 -2.784330 -3.131305 ESP Fit Center 9865 is at 6.809070 -2.539529 -3.131305 ESP Fit Center 9866 is at 7.076967 -2.210239 -3.131305 ESP Fit Center 9867 is at 7.246088 -1.820883 -3.131305 ESP Fit Center 9868 is at 6.940342 -1.400337 -3.319681 ESP Fit Center 9869 is at 6.868263 -0.991553 -3.319681 ESP Fit Center 9870 is at 6.660718 -0.632075 -3.319681 ESP Fit Center 9871 is at 6.342741 -0.365260 -3.319681 ESP Fit Center 9872 is at 5.952684 -0.223291 -3.319681 ESP Fit Center 9873 is at 5.537594 -2.577382 -3.319681 ESP Fit Center 9874 is at 5.952684 -2.577382 -3.319681 ESP Fit Center 9875 is at 6.342741 -2.435413 -3.319681 ESP Fit Center 9876 is at 6.660718 -2.168599 -3.319681 ESP Fit Center 9877 is at 6.868263 -1.809120 -3.319681 ESP Fit Center 9878 is at 6.554529 -1.400337 -3.456798 ESP Fit Center 9879 is at 6.446091 -0.995642 -3.456798 ESP Fit Center 9880 is at 6.149834 -0.699384 -3.456798 ESP Fit Center 9881 is at 5.745139 -0.590947 -3.456798 ESP Fit Center 9882 is at 5.340444 -2.101289 -3.456798 ESP Fit Center 9883 is at 5.745139 -2.209727 -3.456798 ESP Fit Center 9884 is at 6.149834 -2.101289 -3.456798 ESP Fit Center 9885 is at 6.446091 -1.805032 -3.456798 ESP Fit Center 9886 is at 6.153639 -1.400337 -3.540104 ESP Fit Center 9887 is at 5.949389 -1.046566 -3.540104 ESP Fit Center 9888 is at 5.540889 -1.046566 -3.540104 ESP Fit Center 9889 is at 5.540889 -1.754108 -3.540104 ESP Fit Center 9890 is at 5.949389 -1.754108 -3.540104 ESP Fit Center 9891 is at 5.745139 -1.400337 -3.568047 ESP Fit Center 9892 is at 4.948385 1.733017 -2.494151 ESP Fit Center 9893 is at 4.541262 1.838428 -2.494151 ESP Fit Center 9894 is at 4.121253 1.859729 -2.494151 ESP Fit Center 9895 is at 5.324405 1.258644 -2.836842 ESP Fit Center 9896 is at 4.954720 1.472082 -2.836842 ESP Fit Center 9897 is at 4.545778 1.594511 -2.836842 ESP Fit Center 9898 is at 4.119625 1.619332 -2.836842 ESP Fit Center 9899 is at 3.699235 1.545205 -2.836842 ESP Fit Center 9900 is at 3.307272 1.376129 -2.836842 ESP Fit Center 9901 is at 2.964865 1.121217 -2.836842 ESP Fit Center 9902 is at 2.690475 0.794211 -2.836842 ESP Fit Center 9903 is at 2.498894 0.412742 -2.836842 ESP Fit Center 9904 is at 2.400450 -0.002627 -2.836842 ESP Fit Center 9905 is at 5.712008 0.200148 -3.132658 ESP Fit Center 9906 is at 5.544630 0.585492 -3.132658 ESP Fit Center 9907 is at 5.279493 0.911389 -3.132658 ESP Fit Center 9908 is at 4.936263 1.153667 -3.132658 ESP Fit Center 9909 is at 4.540395 1.294359 -3.132658 ESP Fit Center 9910 is at 4.121248 1.323029 -3.132658 ESP Fit Center 9911 is at 3.709910 1.237552 -3.132658 ESP Fit Center 9912 is at 3.336886 1.044267 -3.132658 ESP Fit Center 9913 is at 3.029843 0.757509 -3.132658 ESP Fit Center 9914 is at 2.811552 0.398545 -3.132658 ESP Fit Center 9915 is at 2.698204 -0.006002 -3.132658 ESP Fit Center 9916 is at 5.354156 0.194359 -3.372612 ESP Fit Center 9917 is at 5.145778 0.555280 -3.372612 ESP Fit Center 9918 is at 4.826525 0.823166 -3.372612 ESP Fit Center 9919 is at 4.434903 0.965705 -3.372612 ESP Fit Center 9920 is at 4.018147 0.965705 -3.372612 ESP Fit Center 9921 is at 3.626525 0.823166 -3.372612 ESP Fit Center 9922 is at 3.307272 0.555280 -3.372612 ESP Fit Center 9923 is at 3.098894 0.194359 -3.372612 ESP Fit Center 9924 is at 3.026525 -0.216065 -3.372612 ESP Fit Center 9925 is at 5.047373 -0.216065 -3.549414 ESP Fit Center 9926 is at 4.937401 0.194359 -3.549414 ESP Fit Center 9927 is at 4.636949 0.494811 -3.549414 ESP Fit Center 9928 is at 4.226525 0.604784 -3.549414 ESP Fit Center 9929 is at 3.816101 0.494811 -3.549414 ESP Fit Center 9930 is at 3.515650 0.194359 -3.549414 ESP Fit Center 9931 is at 3.405677 -0.216065 -3.549414 ESP Fit Center 9932 is at 4.643281 -0.216065 -3.657690 ESP Fit Center 9933 is at 4.434903 0.144856 -3.657690 ESP Fit Center 9934 is at 4.018147 0.144856 -3.657690 ESP Fit Center 9935 is at 3.809769 -0.216065 -3.657690 ESP Fit Center 9936 is at 4.226525 -0.216065 -3.694151 ESP Fit Center 9937 is at 2.445566 -3.638633 -0.543618 ESP Fit Center 9938 is at 2.794818 -3.887334 -0.543618 ESP Fit Center 9939 is at 3.184825 -4.065444 -0.543618 ESP Fit Center 9940 is at 3.601492 -4.166527 -0.543618 ESP Fit Center 9941 is at 4.029759 -4.186928 -0.543618 ESP Fit Center 9942 is at 2.010306 -3.323473 -0.947711 ESP Fit Center 9943 is at 2.289096 -3.642573 -0.947711 ESP Fit Center 9944 is at 2.620383 -3.906766 -0.947711 ESP Fit Center 9945 is at 2.993519 -4.107559 -0.947711 ESP Fit Center 9946 is at 3.396512 -4.238500 -0.947711 ESP Fit Center 9947 is at 3.816409 -4.295378 -0.947711 ESP Fit Center 9948 is at 4.239714 -4.276368 -0.947711 ESP Fit Center 9949 is at 1.843988 -3.134220 -1.364466 ESP Fit Center 9950 is at 2.083942 -3.476910 -1.364466 ESP Fit Center 9951 is at 2.379759 -3.772726 -1.364466 ESP Fit Center 9952 is at 2.722449 -4.012681 -1.364466 ESP Fit Center 9953 is at 3.101601 -4.189482 -1.364466 ESP Fit Center 9954 is at 3.505693 -4.297758 -1.364466 ESP Fit Center 9955 is at 3.922449 -4.334220 -1.364466 ESP Fit Center 9956 is at 4.339205 -4.297758 -1.364466 ESP Fit Center 9957 is at 4.743297 -4.189482 -1.364466 ESP Fit Center 9958 is at 1.792974 -2.959721 -1.781222 ESP Fit Center 9959 is at 2.010306 -3.323473 -1.781222 ESP Fit Center 9960 is at 2.289096 -3.642573 -1.781222 ESP Fit Center 9961 is at 2.620383 -3.906766 -1.781222 ESP Fit Center 9962 is at 2.993519 -4.107559 -1.781222 ESP Fit Center 9963 is at 3.396512 -4.238500 -1.781222 ESP Fit Center 9964 is at 3.816409 -4.295378 -1.781222 ESP Fit Center 9965 is at 4.239714 -4.276368 -1.781222 ESP Fit Center 9966 is at 4.652823 -4.182079 -1.781222 ESP Fit Center 9967 is at 1.677399 -2.148596 -2.185315 ESP Fit Center 9968 is at 1.758541 -2.569601 -2.185315 ESP Fit Center 9969 is at 1.917892 -2.967641 -2.185315 ESP Fit Center 9970 is at 2.149693 -3.328330 -2.185315 ESP Fit Center 9971 is at 2.445566 -3.638633 -2.185315 ESP Fit Center 9972 is at 2.794818 -3.887334 -2.185315 ESP Fit Center 9973 is at 3.184825 -4.065444 -2.185315 ESP Fit Center 9974 is at 3.601492 -4.166527 -2.185315 ESP Fit Center 9975 is at 4.029759 -4.186928 -2.185315 ESP Fit Center 9976 is at 4.454147 -4.125910 -2.185315 ESP Fit Center 9977 is at 4.859319 -3.985678 -2.185315 ESP Fit Center 9978 is at 1.939308 -1.312005 -2.564466 ESP Fit Center 9979 is at 1.854652 -1.723945 -2.564466 ESP Fit Center 9980 is at 1.854652 -2.144494 -2.564466 ESP Fit Center 9981 is at 1.939308 -2.556434 -2.564466 ESP Fit Center 9982 is at 2.105154 -2.942901 -2.564466 ESP Fit Center 9983 is at 2.345400 -3.288072 -2.564466 ESP Fit Center 9984 is at 2.650211 -3.577816 -2.564466 ESP Fit Center 9985 is at 3.007107 -3.800271 -2.564466 ESP Fit Center 9986 is at 3.401477 -3.946330 -2.564466 ESP Fit Center 9987 is at 3.817177 -4.010013 -2.564466 ESP Fit Center 9988 is at 4.237186 -3.988713 -2.564466 ESP Fit Center 9989 is at 4.644309 -3.883301 -2.564466 ESP Fit Center 9990 is at 5.021880 -3.698094 -2.564466 ESP Fit Center 9991 is at 2.194818 -1.305413 -2.907156 ESP Fit Center 9992 is at 2.096374 -1.720782 -2.907156 ESP Fit Center 9993 is at 2.096374 -2.147657 -2.907156 ESP Fit Center 9994 is at 2.194818 -2.563026 -2.907156 ESP Fit Center 9995 is at 2.386399 -2.944496 -2.907156 ESP Fit Center 9996 is at 2.660789 -3.271501 -2.907156 ESP Fit Center 9997 is at 3.003196 -3.526413 -2.907156 ESP Fit Center 9998 is at 3.395159 -3.695490 -2.907156 ESP Fit Center 9999 is at 3.815549 -3.769616 -2.907156 ESP Fit Center **** is at 4.241702 -3.744795 -2.907156 ESP Fit Center **** is at 4.650644 -3.622366 -2.907156 ESP Fit Center **** is at 5.020329 -3.408929 -2.907156 ESP Fit Center **** is at 2.507476 -1.319610 -3.202973 ESP Fit Center **** is at 2.394127 -1.724157 -3.202973 ESP Fit Center **** is at 2.394127 -2.144283 -3.202973 ESP Fit Center **** is at 2.507476 -2.548829 -3.202973 ESP Fit Center **** is at 2.725767 -2.907793 -3.202973 ESP Fit Center **** is at 3.032810 -3.194551 -3.202973 ESP Fit Center **** is at 3.405833 -3.387837 -3.202973 ESP Fit Center **** is at 3.817172 -3.473314 -3.202973 ESP Fit Center **** is at 4.236319 -3.444643 -3.202973 ESP Fit Center **** is at 4.632187 -3.303952 -3.202973 ESP Fit Center **** is at 4.975417 -3.061673 -3.202973 ESP Fit Center **** is at 3.003196 -1.162875 -3.442927 ESP Fit Center **** is at 2.794818 -1.523796 -3.442927 ESP Fit Center **** is at 2.722449 -1.934220 -3.442927 ESP Fit Center **** is at 2.794818 -2.344644 -3.442927 ESP Fit Center **** is at 3.003196 -2.705565 -3.442927 ESP Fit Center **** is at 3.322449 -2.973450 -3.442927 ESP Fit Center **** is at 3.714071 -3.115989 -3.442927 ESP Fit Center **** is at 4.130827 -3.115989 -3.442927 ESP Fit Center **** is at 4.522449 -2.973450 -3.442927 ESP Fit Center **** is at 4.841702 -2.705565 -3.442927 ESP Fit Center **** is at 5.050080 -2.344644 -3.442927 ESP Fit Center **** is at 4.743297 -1.934220 -3.619728 ESP Fit Center **** is at 3.211573 -1.523796 -3.619728 ESP Fit Center **** is at 3.101601 -1.934220 -3.619728 ESP Fit Center **** is at 3.211573 -2.344644 -3.619728 ESP Fit Center **** is at 3.512025 -2.645095 -3.619728 ESP Fit Center **** is at 3.922449 -2.755068 -3.619728 ESP Fit Center **** is at 4.332873 -2.645095 -3.619728 ESP Fit Center **** is at 4.633324 -2.344644 -3.619728 ESP Fit Center **** is at 4.339205 -1.934220 -3.728005 ESP Fit Center **** is at 4.130827 -1.573299 -3.728005 ESP Fit Center **** is at 3.714071 -1.573299 -3.728005 ESP Fit Center **** is at 3.505693 -1.934220 -3.728005 ESP Fit Center **** is at 3.714071 -2.295141 -3.728005 ESP Fit Center **** is at 4.130827 -2.295141 -3.728005 ESP Fit Center **** is at 3.922449 -1.934220 -3.764466 ESP Fit Center **** is at 5.990036 -3.144791 1.969441 ESP Fit Center **** is at 6.400460 -3.034818 1.969441 ESP Fit Center **** is at 5.781658 -3.505712 1.792640 ESP Fit Center **** is at 6.198414 -3.505712 1.792640 ESP Fit Center **** is at 6.590036 -3.363173 1.792640 ESP Fit Center **** is at 5.473420 -3.777559 1.552686 ESP Fit Center **** is at 5.884759 -3.863036 1.552686 ESP Fit Center **** is at 6.303906 -3.834366 1.552686 ESP Fit Center **** is at 6.699774 -3.693674 1.552686 ESP Fit Center **** is at 7.043004 -3.451396 1.552686 ESP Fit Center **** is at 5.462746 -4.085212 1.256869 ESP Fit Center **** is at 5.883136 -4.159338 1.256869 ESP Fit Center **** is at 6.309289 -4.134518 1.256869 ESP Fit Center **** is at 6.718231 -4.012089 1.256869 ESP Fit Center **** is at 7.087916 -3.798651 1.256869 ESP Fit Center **** is at 5.074694 -4.189994 0.914179 ESP Fit Center **** is at 5.469064 -4.336053 0.914179 ESP Fit Center **** is at 5.884764 -4.399736 0.914179 ESP Fit Center **** is at 6.304773 -4.378435 0.914179 ESP Fit Center **** is at 6.711896 -4.273023 0.914179 ESP Fit Center **** is at 7.089467 -4.087816 0.914179 ESP Fit Center **** is at 7.422027 -3.830396 0.914179 ESP Fit Center **** is at 4.862405 -4.277057 0.535027 ESP Fit Center **** is at 5.252412 -4.455167 0.535027 ESP Fit Center **** is at 5.669079 -4.556249 0.535027 ESP Fit Center **** is at 6.097346 -4.576650 0.535027 ESP Fit Center **** is at 6.521734 -4.515632 0.535027 ESP Fit Center **** is at 6.926906 -4.375401 0.535027 ESP Fit Center **** is at 7.298216 -4.161025 0.535027 ESP Fit Center **** is at 7.622246 -3.880251 0.535027 ESP Fit Center **** is at 4.687970 -4.296488 0.130934 ESP Fit Center **** is at 5.061106 -4.497282 0.130934 ESP Fit Center **** is at 5.464099 -4.628222 0.130934 ESP Fit Center **** is at 5.883996 -4.685101 0.130934 ESP Fit Center **** is at 6.307301 -4.666090 0.130934 ESP Fit Center **** is at 6.720410 -4.571801 0.130934 ESP Fit Center **** is at 7.110043 -4.405264 0.130934 ESP Fit Center **** is at 7.463678 -4.171831 0.130934 ESP Fit Center **** is at 7.769949 -3.879006 0.130934 ESP Fit Center **** is at 4.447346 -4.162449 -0.285821 ESP Fit Center **** is at 4.790036 -4.402403 -0.285821 ESP Fit Center **** is at 5.169188 -4.579205 -0.285821 ESP Fit Center **** is at 5.573280 -4.687481 -0.285821 ESP Fit Center **** is at 5.990036 -4.723942 -0.285821 ESP Fit Center **** is at 6.406792 -4.687481 -0.285821 ESP Fit Center **** is at 6.810884 -4.579205 -0.285821 ESP Fit Center **** is at 7.190036 -4.402403 -0.285821 ESP Fit Center **** is at 7.532726 -4.162449 -0.285821 ESP Fit Center **** is at 4.687970 -4.296488 -0.702577 ESP Fit Center **** is at 5.061106 -4.497282 -0.702577 ESP Fit Center **** is at 5.464099 -4.628222 -0.702577 ESP Fit Center **** is at 5.883996 -4.685101 -0.702577 ESP Fit Center **** is at 6.307301 -4.666090 -0.702577 ESP Fit Center **** is at 6.720410 -4.571801 -0.702577 ESP Fit Center **** is at 7.110043 -4.405264 -0.702577 ESP Fit Center **** is at 7.463678 -4.171831 -0.702577 ESP Fit Center **** is at 4.862405 -4.277057 -1.106670 ESP Fit Center **** is at 5.252412 -4.455167 -1.106670 ESP Fit Center **** is at 5.669079 -4.556249 -1.106670 ESP Fit Center **** is at 6.097346 -4.576650 -1.106670 ESP Fit Center **** is at 6.521734 -4.515632 -1.106670 ESP Fit Center **** is at 6.926906 -4.375401 -1.106670 ESP Fit Center **** is at 7.298216 -4.161025 -1.106670 ESP Fit Center **** is at 7.622246 -3.880251 -1.106670 ESP Fit Center **** is at 5.074694 -4.189994 -1.485821 ESP Fit Center **** is at 5.469064 -4.336053 -1.485821 ESP Fit Center **** is at 5.884764 -4.399736 -1.485821 ESP Fit Center **** is at 6.304773 -4.378435 -1.485821 ESP Fit Center **** is at 6.711896 -4.273023 -1.485821 ESP Fit Center **** is at 7.089467 -4.087816 -1.485821 ESP Fit Center **** is at 7.422027 -3.830396 -1.485821 ESP Fit Center **** is at 5.883136 -4.159338 -1.828511 ESP Fit Center **** is at 6.309289 -4.134518 -1.828511 ESP Fit Center **** is at 6.718231 -4.012089 -1.828511 ESP Fit Center **** is at 7.087916 -3.798651 -1.828511 ESP Fit Center **** is at -4.355915 3.194569 1.546414 ESP Fit Center **** is at -4.767253 3.109092 1.546414 ESP Fit Center **** is at -3.931384 3.466051 1.250598 ESP Fit Center **** is at -4.357537 3.490871 1.250598 ESP Fit Center **** is at -4.777927 3.416745 1.250598 ESP Fit Center **** is at -5.169891 3.247669 1.250598 ESP Fit Center **** is at -3.935901 3.709968 0.907907 ESP Fit Center **** is at -4.355910 3.731268 0.907907 ESP Fit Center **** is at -4.771609 3.667586 0.907907 ESP Fit Center **** is at -5.165980 3.521527 0.907907 ESP Fit Center **** is at -5.522876 3.299072 0.907907 ESP Fit Center **** is at -3.718940 3.847165 0.528756 ESP Fit Center **** is at -4.143328 3.908183 0.528756 ESP Fit Center **** is at -4.571595 3.887782 0.528756 ESP Fit Center 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is at 5.257842 3.435968 1.097845 ESP Fit Center **** is at 6.273064 3.696051 0.703574 ESP Fit Center **** is at 5.863529 3.681750 0.703574 ESP Fit Center **** is at 5.459970 3.610592 0.703574 ESP Fit Center **** is at 5.070241 3.483961 0.703574 ESP Fit Center **** is at 6.275010 3.751771 0.297934 ESP Fit Center **** is at 5.857701 3.737199 0.297934 ESP Fit Center **** is at 5.446481 3.664690 0.297934 ESP Fit Center **** is at 5.049355 3.535656 0.297934 ESP Fit Center **** is at 6.275010 3.751771 -0.111521 ESP Fit Center **** is at 5.857701 3.737199 -0.111521 ESP Fit Center **** is at 5.446481 3.664690 -0.111521 ESP Fit Center **** is at 5.049355 3.535656 -0.111521 ESP Fit Center **** is at 6.680604 3.653217 -0.517162 ESP Fit Center **** is at 6.273064 3.696051 -0.517162 ESP Fit Center **** is at 5.863529 3.681750 -0.517162 ESP Fit Center **** is at 5.459970 3.610592 -0.517162 ESP Fit Center **** is at 5.070241 3.483961 -0.517162 ESP Fit Center **** is at 6.885543 3.495455 -0.911432 ESP Fit Center **** is at 6.479724 3.570413 -0.911432 ESP Fit Center **** is at 6.067315 3.585485 -0.911432 ESP Fit Center **** is at 5.657107 3.540350 -0.911432 ESP Fit Center **** is at 5.257842 3.435968 -0.911432 ESP Fit Center **** is at 4.878031 3.274565 -0.911432 ESP Fit Center **** is at 7.379830 3.133923 -1.286989 ESP Fit Center **** is at 6.993670 3.293875 -1.286989 ESP Fit Center **** is at 6.587243 3.391450 -1.286989 ESP Fit Center **** is at 6.170555 3.424244 -1.286989 ESP Fit Center **** is at 5.753868 3.391450 -1.286989 ESP Fit Center **** is at 5.347440 3.293875 -1.286989 ESP Fit Center **** is at 4.961281 3.133923 -1.286989 ESP Fit Center **** is at 8.481463 1.577084 -1.636835 ESP Fit Center **** is at 8.310234 1.955885 -1.636835 ESP Fit Center **** is at 8.077451 2.300299 -1.636835 ESP Fit Center **** is at 7.789809 2.600418 -1.636835 ESP Fit Center **** is at 7.455585 2.847609 -1.636835 ESP Fit Center **** is at 7.084393 3.034761 -1.636835 ESP Fit Center **** is at 6.686911 3.156488 -1.636835 ESP Fit Center **** is at 6.274575 3.209290 -1.636835 ESP Fit Center **** is at 5.859246 3.191647 -1.636835 ESP Fit Center **** is at 5.452873 3.104067 -1.636835 ESP Fit Center **** is at 5.067147 2.949069 -1.636835 ESP Fit Center **** is at 4.713163 2.731113 -1.636835 ESP Fit Center **** is at 8.206009 1.575461 -1.954453 ESP Fit Center **** is at 8.015010 1.945948 -1.954453 ESP Fit Center **** is at 7.757348 2.273592 -1.954453 ESP Fit Center **** is at 7.442335 2.546553 -1.954453 ESP Fit Center **** is at 7.081356 2.754964 -1.954453 ESP Fit Center **** is at 6.687459 2.891293 -1.954453 ESP Fit Center **** is at 6.274879 2.950613 -1.954453 ESP Fit Center **** is at 5.858529 2.930780 -1.954453 ESP Fit Center **** is at 5.453456 2.832510 -1.954453 ESP Fit Center **** is at 5.074301 2.659356 -1.954453 ESP Fit Center **** is at 4.734768 2.417575 -1.954453 ESP Fit Center **** is at 8.019556 1.167584 -2.233927 ESP Fit Center **** is at 7.888835 1.555549 -2.233927 ESP Fit Center **** is at 7.677769 1.906343 -2.233927 ESP Fit Center **** is at 7.396228 2.203562 -2.233927 ESP Fit Center **** is at 7.057376 2.433310 -2.233927 ESP Fit Center **** is at 6.677057 2.584843 -2.233927 ESP Fit Center **** is at 6.273054 2.651076 -2.233927 ESP Fit Center **** is at 5.864259 2.628911 -2.233927 ESP Fit Center **** is at 5.469786 2.519386 -2.233927 ESP Fit Center **** is at 5.108080 2.327622 -2.233927 ESP Fit Center **** is at 4.796054 2.062585 -2.233927 ESP Fit Center **** is at 7.671504 1.181135 -2.470052 ESP Fit Center **** is at 7.502383 1.570491 -2.470052 ESP Fit Center **** is at 7.234486 1.899780 -2.470052 ESP Fit Center **** is at 6.887682 2.144581 -2.470052 ESP Fit Center **** is at 6.487693 2.286738 -2.470052 ESP Fit Center **** is at 6.064182 2.315706 -2.470052 ESP Fit Center **** is at 5.648561 2.229339 -2.470052 ESP Fit Center **** is at 5.271654 2.034042 -2.470052 ESP Fit Center **** is at 4.961414 1.744298 -2.470052 ESP Fit Center **** is at 7.293679 1.169372 -2.658428 ESP Fit Center **** is at 7.086134 1.528850 -2.658428 ESP Fit Center **** is at 6.768157 1.795665 -2.658428 ESP Fit Center **** is at 6.378100 1.937634 -2.658428 ESP Fit Center **** is at 5.963010 1.937634 -2.658428 ESP Fit Center **** is at 5.572954 1.795665 -2.658428 ESP Fit Center **** is at 5.254976 1.528850 -2.658428 ESP Fit Center **** is at 6.871508 1.165284 -2.795545 ESP Fit Center **** is at 6.575250 1.461541 -2.795545 ESP Fit Center **** is at 6.170555 1.569979 -2.795545 ESP Fit Center **** is at 5.765860 1.461541 -2.795545 ESP Fit Center **** is at 6.579055 0.760588 -2.878851 ESP Fit Center **** is at 6.374805 1.114360 -2.878851 ESP Fit Center **** is at 5.966305 1.114360 -2.878851 ESP Fit Center **** is at 5.762055 0.760588 -2.878851 ESP Fit Center **** is at 6.170555 0.760588 -2.906794 ESP Fit Center **** is at 7.880206 -0.879850 3.075581 ESP Fit Center **** is at 8.288706 -0.879850 3.047638 ESP Fit Center **** is at 8.084456 -0.526079 3.047638 ESP Fit Center **** is at 7.675956 -0.526079 3.047638 ESP Fit Center **** is at 7.471706 -0.879850 3.047638 ESP Fit Center **** is at 7.675956 -1.233622 3.047638 ESP Fit Center **** is at 8.084456 -1.233622 3.047638 ESP Fit Center **** is at 8.689596 -0.879850 2.964333 ESP Fit Center **** is at 8.581158 -0.475155 2.964333 ESP Fit Center **** is at 8.284901 -0.178898 2.964333 ESP Fit Center **** is at 7.880206 -0.070460 2.964333 ESP Fit Center **** is at 7.475511 -0.178898 2.964333 ESP Fit Center **** is at 7.179253 -0.475155 2.964333 ESP Fit Center **** is at 7.070816 -0.879850 2.964333 ESP Fit Center **** is at 7.179253 -1.284545 2.964333 ESP Fit Center **** is at 7.475511 -1.580803 2.964333 ESP Fit Center **** is at 7.880206 -1.689241 2.964333 ESP Fit Center **** is at 8.284901 -1.580803 2.964333 ESP Fit Center **** is at 8.581158 -1.284545 2.964333 ESP Fit Center **** is at 9.075409 -0.879850 2.827215 ESP Fit Center **** is at 9.003330 -0.471067 2.827215 ESP Fit Center **** is at 8.795785 -0.111588 2.827215 ESP Fit Center **** is at 8.477807 0.155226 2.827215 ESP Fit Center **** is at 8.087751 0.297195 2.827215 ESP Fit Center **** is at 7.672661 0.297195 2.827215 ESP Fit Center **** is at 7.282604 0.155226 2.827215 ESP Fit Center **** is at 6.757082 -1.288634 2.827215 ESP Fit Center **** is at 6.964627 -1.648112 2.827215 ESP Fit Center **** is at 7.282604 -1.914927 2.827215 ESP Fit Center **** is at 7.672661 -2.056896 2.827215 ESP Fit Center **** is at 8.087751 -2.056896 2.827215 ESP Fit Center **** is at 8.477807 -1.914927 2.827215 ESP Fit Center **** is at 8.795785 -1.648112 2.827215 ESP Fit Center **** is at 9.003330 -1.288634 2.827215 ESP Fit Center **** is at 9.438958 -0.879850 2.638839 ESP Fit Center **** is at 9.381155 -0.459304 2.638839 ESP Fit Center **** is at 9.212034 -0.069948 2.638839 ESP Fit Center **** is at 8.944137 0.259342 2.638839 ESP Fit Center **** is at 8.597333 0.504142 2.638839 ESP Fit Center **** is at 8.197343 0.646299 2.638839 ESP Fit Center **** is at 7.773833 0.675268 2.638839 ESP Fit Center **** is at 6.671064 -1.863560 2.638839 ESP Fit Center **** is at 6.981304 -2.153304 2.638839 ESP Fit Center **** is at 7.358212 -2.348601 2.638839 ESP Fit Center **** is at 7.773833 -2.434968 2.638839 ESP Fit Center **** is at 8.197343 -2.405999 2.638839 ESP Fit Center **** is at 8.597333 -2.263843 2.638839 ESP Fit Center **** is at 8.944137 -2.019042 2.638839 ESP Fit Center **** is at 9.212034 -1.689753 2.638839 ESP Fit Center **** is at 9.381155 -1.300396 2.638839 ESP Fit Center **** is at 9.773470 -0.879850 2.402715 ESP Fit Center **** is at 9.729206 -0.472855 2.402715 ESP Fit Center **** is at 8.386708 0.944404 2.402715 ESP Fit Center **** is at 6.505705 -2.181847 2.402715 ESP Fit Center **** is at 6.817731 -2.446884 2.402715 ESP Fit Center **** is at 7.179437 -2.638648 2.402715 ESP Fit Center **** is at 7.573910 -2.748173 2.402715 ESP Fit Center **** is at 7.982705 -2.770337 2.402715 ESP Fit Center **** is at 8.386708 -2.704105 2.402715 ESP Fit Center **** is at 8.767027 -2.552572 2.402715 ESP Fit Center **** is at 9.105879 -2.322824 2.402715 ESP Fit Center **** is at 9.387420 -2.025605 2.402715 ESP Fit Center **** is at 9.598486 -1.674811 2.402715 ESP Fit Center **** is at 9.729206 -1.286846 2.402715 ESP Fit Center **** is at 10.072714 -0.879850 2.123240 ESP Fit Center **** is at 10.033092 -0.464915 2.123240 ESP Fit Center **** is at 6.444418 -2.536837 2.123240 ESP Fit Center **** is at 6.783952 -2.778618 2.123240 ESP Fit Center **** is at 7.163107 -2.951772 2.123240 ESP Fit Center **** is at 7.568179 -3.050042 2.123240 ESP Fit Center **** is at 7.984530 -3.069875 2.123240 ESP Fit Center **** is at 8.397109 -3.010555 2.123240 ESP Fit Center **** is at 8.791007 -2.874226 2.123240 ESP Fit Center **** is at 9.151985 -2.665814 2.123240 ESP Fit Center **** is at 9.466998 -2.392854 2.123240 ESP Fit Center **** is at 9.724661 -2.065210 2.123240 ESP Fit Center **** is at 9.915660 -1.694723 2.123240 ESP Fit Center **** is at 10.033092 -1.294785 2.123240 ESP Fit Center **** is at 10.331115 -0.879850 1.805622 ESP Fit Center **** is at 7.162524 -3.223329 1.805622 ESP Fit Center **** is at 7.568897 -3.310909 1.805622 ESP Fit Center **** is at 7.984225 -3.328552 1.805622 ESP Fit Center **** is at 8.396562 -3.275750 1.805622 ESP Fit Center **** is at 8.794043 -3.154022 1.805622 ESP Fit Center **** is at 9.165236 -2.966871 1.805622 ESP Fit Center **** is at 9.499460 -2.719680 1.805622 ESP Fit Center **** is at 9.787101 -2.419561 1.805622 ESP Fit Center **** is at 10.019885 -2.075147 1.805622 ESP Fit Center **** is at 10.191113 -1.696346 1.805622 ESP Fit Center **** is at 10.295861 -1.294056 1.805622 ESP Fit Center **** is at 10.543861 -0.879850 1.455776 ESP Fit Center **** is at 7.463518 -3.510712 1.455776 ESP Fit Center **** is at 7.880206 -3.543506 1.455776 ESP Fit Center **** is at 8.296893 -3.510712 1.455776 ESP Fit Center **** is at 8.703321 -3.413137 1.455776 ESP Fit Center **** is at 9.089480 -3.253185 1.455776 ESP Fit Center **** is at 9.445863 -3.034793 1.455776 ESP Fit Center **** is at 9.763695 -2.763339 1.455776 ESP Fit Center **** is at 10.035149 -2.445508 1.455776 ESP Fit Center **** is at 10.253540 -2.089125 1.455776 ESP Fit Center **** is at 10.413493 -1.702965 1.455776 ESP Fit Center **** is at 10.511067 -1.296538 1.455776 ESP Fit Center **** is at 10.706989 -0.879850 1.080219 ESP Fit Center **** is at 7.776966 -3.704747 1.080219 ESP Fit Center **** is at 8.189374 -3.689675 1.080219 ESP Fit Center **** is at 8.595194 -3.614717 1.080219 ESP Fit Center **** is at 8.985774 -3.481469 1.080219 ESP Fit Center **** is at 9.352791 -3.292773 1.080219 ESP Fit Center **** is at 9.688422 -3.052649 1.080219 ESP Fit Center **** is at 9.985515 -2.766216 1.080219 ESP Fit Center **** is at 10.237736 -2.439578 1.080219 ESP Fit Center **** is at 10.439711 -2.079697 1.080219 ESP Fit Center **** is at 10.587135 -1.694244 1.080219 ESP Fit Center **** is at 10.676865 -1.291433 1.080219 ESP Fit Center **** is at 10.817458 -0.879850 0.685949 ESP Fit Center **** is at 7.982714 -3.815313 0.685949 ESP Fit Center **** is at 8.390254 -3.772479 0.685949 ESP Fit Center **** is at 8.787867 -3.673343 0.685949 ESP Fit Center **** is at 9.167812 -3.519835 0.685949 ESP Fit Center **** is at 9.522696 -3.314943 0.685949 ESP Fit Center **** is at 9.845611 -3.062654 0.685949 ESP Fit Center **** is at 10.130272 -2.767880 0.685949 ESP Fit Center **** is at 10.371137 -2.436357 0.685949 ESP Fit Center **** is at 10.563519 -2.074538 0.685949 ESP Fit Center **** is at 10.703674 -1.689467 0.685949 ESP Fit Center **** is at 10.788873 -1.288637 0.685949 ESP Fit Center **** is at 10.873212 -0.879850 0.280308 ESP Fit Center **** is at 7.984660 -3.871033 0.280308 ESP Fit Center **** is at 8.399936 -3.827386 0.280308 ESP Fit Center **** is at 8.805096 -3.726368 0.280308 ESP Fit Center **** is at 9.192253 -3.569947 0.280308 ESP Fit Center **** is at 9.553874 -3.361165 0.280308 ESP Fit Center **** is at 9.882918 -3.104087 0.280308 ESP Fit Center **** is at 10.172982 -2.803718 0.280308 ESP Fit Center **** is at 10.418419 -2.465902 0.280308 ESP Fit Center **** is at 10.614453 -2.097216 0.280308 ESP Fit Center **** is at 10.757268 -1.704835 0.280308 ESP Fit Center **** is at 10.844084 -1.296396 0.280308 ESP Fit Center **** is at 10.873212 -0.879850 -0.129147 ESP Fit Center **** is at 10.418419 -2.465902 -0.129147 ESP Fit Center **** is at 10.614453 -2.097216 -0.129147 ESP Fit Center **** is at 10.757268 -1.704835 -0.129147 ESP Fit Center **** is at 10.844084 -1.296396 -0.129147 ESP Fit Center **** is at 10.817458 -0.879850 -0.534787 ESP Fit Center **** is at 10.563519 -2.074538 -0.534787 ESP Fit Center **** is at 10.703674 -1.689467 -0.534787 ESP Fit Center **** is at 10.788873 -1.288637 -0.534787 ESP Fit Center **** is at 10.706989 -0.879850 -0.929058 ESP Fit Center **** is at 10.676865 -0.468267 -0.929058 ESP Fit Center **** is at 10.587135 -1.694244 -0.929058 ESP Fit Center **** is at 10.676865 -1.291433 -0.929058 ESP Fit Center **** is at 10.543861 -0.879850 -1.304614 ESP Fit Center **** is at 10.511067 -0.463163 -1.304614 ESP Fit Center **** is at 10.413493 -0.056735 -1.304614 ESP Fit Center **** is at 8.703321 1.653437 -1.304614 ESP Fit Center **** is at 10.511067 -1.296538 -1.304614 ESP Fit Center **** is at 10.331115 -0.879850 -1.654460 ESP Fit Center **** is at 10.295861 -0.465645 -1.654460 ESP Fit Center **** is at 10.191113 -0.063355 -1.654460 ESP Fit Center **** is at 10.019885 0.315446 -1.654460 ESP Fit Center **** is at 9.787101 0.659860 -1.654460 ESP Fit Center **** is at 9.499460 0.959980 -1.654460 ESP Fit Center **** is at 9.165236 1.207171 -1.654460 ESP Fit Center **** is at 8.794043 1.394322 -1.654460 ESP Fit Center **** is at 10.072714 -0.879850 -1.972079 ESP Fit Center **** is at 10.033092 -0.464915 -1.972079 ESP Fit Center **** is at 9.915660 -0.064977 -1.972079 ESP Fit Center **** is at 9.724661 0.305509 -1.972079 ESP Fit Center **** is at 9.466998 0.633153 -1.972079 ESP Fit Center **** is at 9.151985 0.906114 -1.972079 ESP Fit Center **** is at 8.791007 1.114525 -1.972079 ESP Fit Center **** is at 8.397109 1.250854 -1.972079 ESP Fit Center **** is at 9.729206 -0.472855 -2.251553 ESP Fit Center **** is at 9.598486 -0.084889 -2.251553 ESP Fit Center **** is at 9.387420 0.265904 -2.251553 ESP Fit Center **** is at 9.105879 0.563124 -2.251553 ESP Fit Center **** is at 8.767027 0.792871 -2.251553 ESP Fit Center **** is at 8.386708 0.944404 -2.251553 ESP Fit Center **** is at 9.381155 -0.459304 -2.487678 ESP Fit Center **** is at 9.212034 -0.069948 -2.487678 ESP Fit Center **** is at 8.944137 0.259342 -2.487678 ESP Fit Center **** is at 8.597333 0.504142 -2.487678 ESP Fit Center **** is at 8.197343 0.646299 -2.487678 ESP Fit Center **** is at 9.003330 -0.471067 -2.676053 ESP Fit Center **** is at 8.795785 -0.111588 -2.676053 ESP Fit Center **** is at 8.477807 0.155226 -2.676053 ESP Fit Center **** is at 8.087751 0.297195 -2.676053 ESP Fit Center **** is at 8.581158 -0.475155 -2.813171 ESP Fit Center **** is at 8.284901 -0.178898 -2.813171 ESP Fit Center **** is at 7.880206 -0.070460 -2.813171 ESP Fit Center **** is at 8.084456 -0.526079 -2.896477 ESP Fit Center **** is at 7.880206 -0.879850 -2.924419 ESP Fit Center **** is at 7.736003 1.389337 2.581350 ESP Fit Center **** is at 7.626030 1.799761 2.581350 ESP Fit Center **** is at 7.325579 2.100212 2.581350 ESP Fit Center **** is at 8.115155 1.389337 2.404548 ESP Fit Center **** is at 8.042786 1.799761 2.404548 ESP Fit Center **** is at 7.834408 2.160682 2.404548 ESP Fit Center **** is at 7.515155 2.428567 2.404548 ESP Fit Center **** is at 7.123533 2.571106 2.404548 ESP Fit Center **** is at 8.457845 1.389337 2.164594 ESP Fit Center **** is at 8.400638 1.805550 2.164594 ESP Fit Center **** is at 8.233259 2.190894 2.164594 ESP Fit Center **** is at 7.968123 2.516790 2.164594 ESP Fit Center **** is at 7.624893 2.759069 2.164594 ESP Fit Center **** is at 7.229025 2.899760 2.164594 ESP Fit Center **** is at 6.809878 2.928431 2.164594 ESP Fit Center **** is at 8.704104 1.813326 1.868778 ESP Fit Center **** is at 8.558105 2.214457 1.868778 ESP Fit Center **** is at 8.323533 2.571106 1.868778 ESP Fit Center **** is at 8.013035 2.864046 1.868778 ESP Fit Center **** is at 7.643350 3.077483 1.868778 ESP Fit Center **** is at 7.234408 3.199912 1.868778 ESP Fit Center **** is at 6.808255 3.224733 1.868778 ESP Fit Center **** is at 8.825173 2.208990 1.526087 ESP Fit Center **** is at 8.621080 2.576695 1.526087 ESP Fit Center **** is at 8.347146 2.895790 1.526087 ESP Fit Center **** is at 8.014586 3.153211 1.526087 ESP Fit Center **** is at 7.637015 3.338418 1.526087 ESP Fit Center **** is at 7.229892 3.443830 1.526087 ESP Fit Center **** is at 6.809883 3.465130 1.526087 ESP Fit Center **** is at 6.394183 3.401447 1.526087 ESP Fit Center **** is at 9.008868 2.227533 1.146936 ESP Fit Center **** is at 8.812402 2.608624 1.146936 ESP Fit Center **** is at 8.547365 2.945646 1.146936 ESP Fit Center **** is at 8.223335 3.226419 1.146936 ESP Fit Center **** is at 7.852025 3.440796 1.146936 ESP Fit Center **** is at 7.446853 3.581027 1.146936 ESP Fit Center **** is at 7.022465 3.642045 1.146936 ESP Fit Center **** is at 6.594198 3.621644 1.146936 ESP Fit Center **** is at 9.127982 2.219825 0.742843 ESP Fit Center **** is at 8.944132 2.601594 0.742843 ESP Fit Center **** is at 8.695068 2.944400 0.742843 ESP Fit Center **** is at 8.388797 3.237226 0.742843 ESP Fit Center **** is at 8.035162 3.470658 0.742843 ESP Fit Center **** is at 7.645529 3.637196 0.742843 ESP Fit Center **** is at 7.232420 3.731485 0.742843 ESP Fit Center **** is at 6.809115 3.750495 0.742843 ESP Fit Center **** is at 6.389218 3.693617 0.742843 ESP Fit Center **** is at 9.170417 2.210185 0.326087 ESP Fit Center **** is at 8.993616 2.589337 0.326087 ESP Fit Center **** is at 8.753662 2.932027 0.326087 ESP Fit Center **** is at 8.457845 3.227843 0.326087 ESP Fit Center **** is at 8.115155 3.467798 0.326087 ESP Fit Center **** is at 7.736003 3.644599 0.326087 ESP Fit Center **** is at 7.331911 3.752875 0.326087 ESP Fit Center **** is at 6.915155 3.789337 0.326087 ESP Fit Center **** is at 6.498399 3.752875 0.326087 ESP Fit Center **** is at 9.127982 2.219825 -0.090668 ESP Fit Center **** is at 8.944132 2.601594 -0.090668 ESP Fit Center **** is at 8.695068 2.944400 -0.090668 ESP Fit Center **** is at 8.388797 3.237226 -0.090668 ESP Fit Center **** is at 8.035162 3.470658 -0.090668 ESP Fit Center **** is at 7.645529 3.637196 -0.090668 ESP Fit Center **** is at 7.232420 3.731485 -0.090668 ESP Fit Center **** is at 6.809115 3.750495 -0.090668 ESP Fit Center **** is at 9.008868 2.227533 -0.494761 ESP Fit Center **** is at 8.812402 2.608624 -0.494761 ESP Fit Center **** is at 8.547365 2.945646 -0.494761 ESP Fit Center **** is at 8.223335 3.226419 -0.494761 ESP Fit Center **** is at 7.852025 3.440796 -0.494761 ESP Fit Center **** is at 7.446853 3.581027 -0.494761 ESP Fit Center **** is at 7.022465 3.642045 -0.494761 ESP Fit Center **** is at 8.825173 2.208990 -0.873913 ESP Fit Center **** is at 8.621080 2.576695 -0.873913 ESP Fit Center **** is at 8.347146 2.895790 -0.873913 ESP Fit Center **** is at 8.014586 3.153211 -0.873913 ESP Fit Center **** is at 7.637015 3.338418 -0.873913 ESP Fit Center **** is at 7.229892 3.443830 -0.873913 ESP Fit Center **** is at 8.704104 1.813326 -1.216603 ESP Fit Center **** is at 8.558105 2.214457 -1.216603 ESP Fit Center **** is at 8.323533 2.571106 -1.216603 ESP Fit Center **** is at 8.013035 2.864046 -1.216603 ESP Fit Center **** is at 7.643350 3.077483 -1.216603 ESP Fit Center **** is at 8.090038 -3.897378 -0.190030 ESP Fit Center **** is at 8.513344 -3.878367 -0.190030 ESP Fit Center **** is at 8.926452 -3.784078 -0.190030 ESP Fit Center **** is at 9.316085 -3.617541 -0.190030 ESP Fit Center **** is at 9.669720 -3.384108 -0.190030 ESP Fit Center **** is at 9.975992 -3.091283 -0.190030 ESP Fit Center **** is at 10.225055 -2.748477 -0.190030 ESP Fit Center **** is at 7.779322 -3.899758 -0.606786 ESP Fit Center **** is at 8.196078 -3.936219 -0.606786 ESP Fit Center **** is at 8.612834 -3.899758 -0.606786 ESP Fit Center **** is at 9.016926 -3.791482 -0.606786 ESP Fit Center **** is at 9.396078 -3.614680 -0.606786 ESP Fit Center **** is at 9.738768 -3.374726 -0.606786 ESP Fit Center **** is at 10.034585 -3.078910 -0.606786 ESP Fit Center **** is at 10.274539 -2.736219 -0.606786 ESP Fit Center **** is at 10.451340 -2.357068 -0.606786 ESP Fit Center **** is at 8.090038 -3.897378 -1.023542 ESP Fit Center **** is at 8.513344 -3.878367 -1.023542 ESP Fit Center **** is at 8.926452 -3.784078 -1.023542 ESP Fit Center **** is at 9.316085 -3.617541 -1.023542 ESP Fit Center **** is at 9.669720 -3.384108 -1.023542 ESP Fit Center **** is at 9.975992 -3.091283 -1.023542 ESP Fit Center **** is at 10.225055 -2.748477 -1.023542 ESP Fit Center **** is at 10.408905 -2.366707 -1.023542 ESP Fit Center **** is at 10.521634 -1.958245 -1.023542 ESP Fit Center **** is at 10.451340 -1.536219 -1.427634 ESP Fit Center **** is at 7.875121 -3.768526 -1.427634 ESP Fit Center **** is at 8.303388 -3.788927 -1.427634 ESP Fit Center **** is at 8.727776 -3.727909 -1.427634 ESP Fit Center **** is at 9.132948 -3.587678 -1.427634 ESP Fit Center **** is at 9.504258 -3.373302 -1.427634 ESP Fit Center **** is at 9.828288 -3.092529 -1.427634 ESP Fit Center **** is at 10.093325 -2.755506 -1.427634 ESP Fit Center **** is at 10.289791 -2.374416 -1.427634 ESP Fit Center **** is at 10.410585 -1.963031 -1.427634 ESP Fit Center **** is at 10.274539 -1.536219 -1.806786 ESP Fit Center **** is at 10.231993 -1.117828 -1.806786 ESP Fit Center **** is at 7.675107 -3.548330 -1.806786 ESP Fit Center **** is at 8.090806 -3.612013 -1.806786 ESP Fit Center **** is at 8.510815 -3.590712 -1.806786 ESP Fit Center **** is at 8.917938 -3.485301 -1.806786 ESP Fit Center **** is at 9.295509 -3.300093 -1.806786 ESP Fit Center **** is at 9.628069 -3.042673 -1.806786 ESP Fit Center **** is at 9.902003 -2.723578 -1.806786 ESP Fit Center **** is at 10.106096 -2.355873 -1.806786 ESP Fit Center **** is at 10.231993 -1.954610 -1.806786 ESP Fit Center **** is at 10.034585 -1.536219 -2.149476 ESP Fit Center **** is at 9.985027 -1.112231 -2.149476 ESP Fit Center **** is at 7.668788 -3.297489 -2.149476 ESP Fit Center **** is at 8.089178 -3.371616 -2.149476 ESP Fit Center **** is at 8.515331 -3.346795 -2.149476 ESP Fit Center **** is at 8.924273 -3.224366 -2.149476 ESP Fit Center **** is at 9.293958 -3.010928 -2.149476 ESP Fit Center **** is at 9.604456 -2.717989 -2.149476 ESP Fit Center **** is at 9.839028 -2.361340 -2.149476 ESP Fit Center **** is at 9.985027 -1.960208 -2.149476 ESP Fit Center **** is at 9.738768 -1.536219 -2.445293 ESP Fit Center **** is at 9.681561 -1.120007 -2.445293 ESP Fit Center **** is at 9.514183 -0.734662 -2.445293 ESP Fit Center **** is at 7.679462 -2.989836 -2.445293 ESP Fit Center **** is at 8.090801 -3.075313 -2.445293 ESP Fit Center **** is at 8.509948 -3.046643 -2.445293 ESP Fit Center **** is at 8.905816 -2.905951 -2.445293 ESP Fit Center **** is at 9.249046 -2.663673 -2.445293 ESP Fit Center **** is at 9.514183 -2.337776 -2.445293 ESP Fit Center **** is at 9.681561 -1.952432 -2.445293 ESP Fit Center **** is at 9.396078 -1.536219 -2.685247 ESP Fit Center **** is at 9.323709 -1.125795 -2.685247 ESP Fit Center **** is at 9.115331 -0.764874 -2.685247 ESP Fit Center **** is at 7.596078 -2.575450 -2.685247 ESP Fit Center **** is at 7.987700 -2.717989 -2.685247 ESP Fit Center **** is at 8.404456 -2.717989 -2.685247 ESP Fit Center **** is at 8.796078 -2.575450 -2.685247 ESP Fit Center **** is at 9.115331 -2.307564 -2.685247 ESP Fit Center **** is at 9.323709 -1.946644 -2.685247 ESP Fit Center **** is at 9.016926 -1.536219 -2.862048 ESP Fit Center **** is at 8.906954 -1.125795 -2.862048 ESP Fit Center **** is at 8.606502 -0.825344 -2.862048 ESP Fit Center **** is at 7.785654 -2.247095 -2.862048 ESP Fit Center **** is at 8.196078 -2.357068 -2.862048 ESP Fit Center **** is at 8.606502 -2.247095 -2.862048 ESP Fit Center **** is at 8.906954 -1.946644 -2.862048 ESP Fit Center **** is at 8.612834 -1.536219 -2.970325 ESP Fit Center **** is at 8.404456 -1.175298 -2.970325 ESP Fit Center **** is at 7.987700 -1.175298 -2.970325 ESP Fit Center **** is at 7.779322 -1.536219 -2.970325 ESP Fit Center **** is at 7.987700 -1.897140 -2.970325 ESP Fit Center **** is at 8.404456 -1.897140 -2.970325 ESP Fit Center **** is at 8.196078 -1.536219 -3.006786 ESP Fit Center **** is at 9.268153 0.240188 2.508305 ESP Fit Center **** is at 8.967702 0.540640 2.508305 ESP Fit Center **** is at 9.757278 -0.170236 2.331504 ESP Fit Center **** is at 9.684909 0.240188 2.331504 ESP Fit Center **** is at 9.476531 0.601109 2.331504 ESP Fit Center **** is at 9.157278 0.868995 2.331504 ESP Fit Center **** is at 8.765656 1.011534 2.331504 ESP Fit Center **** is at 10.099968 -0.170236 2.091550 ESP Fit Center **** is at 10.042761 0.245977 2.091550 ESP Fit Center **** is at 9.875382 0.631321 2.091550 ESP Fit Center **** is at 9.610246 0.957218 2.091550 ESP Fit Center **** is at 9.267016 1.199496 2.091550 ESP Fit Center **** is at 8.871148 1.340188 2.091550 ESP Fit Center **** is at 10.395785 -0.170236 1.795733 ESP Fit Center **** is at 10.346227 0.253753 1.795733 ESP Fit Center **** is at 10.200228 0.654885 1.795733 ESP Fit Center **** is at 9.965656 1.011534 1.795733 ESP Fit Center **** is at 9.655158 1.304473 1.795733 ESP Fit Center **** is at 9.285473 1.517911 1.795733 ESP Fit Center **** is at 8.876531 1.640340 1.795733 ESP Fit Center **** is at 10.346227 -0.594225 1.795733 ESP Fit Center **** is at 10.635739 -0.170236 1.453043 ESP Fit Center **** is at 10.593193 0.248155 1.453043 ESP Fit Center **** is at 10.467296 0.649418 1.453043 ESP Fit Center **** is at 10.263203 1.017123 1.453043 ESP Fit Center **** is at 9.989269 1.336218 1.453043 ESP Fit Center **** is at 9.656709 1.593638 1.453043 ESP Fit Center **** is at 9.279138 1.778845 1.453043 ESP Fit Center **** is at 10.593193 -0.588627 1.453043 ESP Fit Center **** is at 10.812540 -0.170236 1.073891 ESP Fit Center **** is at 10.771785 0.256575 1.073891 ESP Fit Center **** is at 10.650991 0.667961 1.073891 ESP Fit Center **** is at 10.454525 1.049051 1.073891 ESP Fit Center **** is at 10.189488 1.386073 1.073891 ESP Fit Center **** is at 9.865458 1.666847 1.073891 ESP Fit Center **** is at 9.494148 1.881223 1.073891 ESP Fit Center **** is at 10.771785 -0.597047 1.073891 ESP Fit Center **** is at 10.920817 -0.170236 0.669799 ESP Fit Center **** is at 10.882834 0.251790 0.669799 ESP Fit Center **** is at 10.770105 0.660252 0.669799 ESP Fit Center **** is at 10.586255 1.042022 0.669799 ESP Fit Center **** is at 10.337191 1.384828 0.669799 ESP Fit Center **** is at 10.030920 1.677653 0.669799 ESP Fit Center **** is at 9.677285 1.911086 0.669799 ESP Fit Center **** is at 9.287652 2.077623 0.669799 ESP Fit Center **** is at 10.882834 -0.592262 0.669799 ESP Fit Center **** is at 10.957278 -0.170236 0.253043 ESP Fit Center **** is at 10.920817 0.246520 0.253043 ESP Fit Center **** is at 10.812540 0.650613 0.253043 ESP Fit Center **** is at 10.635739 1.029764 0.253043 ESP Fit Center **** is at 10.395785 1.372455 0.253043 ESP Fit Center **** is at 10.099968 1.668271 0.253043 ESP Fit Center **** is at 9.757278 1.908225 0.253043 ESP Fit Center **** is at 9.378126 2.085027 0.253043 ESP Fit Center **** is at 10.920817 -0.586991 0.253043 ESP Fit Center **** is at 10.920817 -0.170236 -0.163713 ESP Fit Center **** is at 10.882834 0.251790 -0.163713 ESP Fit Center **** is at 10.770105 0.660252 -0.163713 ESP Fit Center **** is at 10.586255 1.042022 -0.163713 ESP Fit Center **** is at 10.337191 1.384828 -0.163713 ESP Fit Center **** is at 10.030920 1.677653 -0.163713 ESP Fit Center **** is at 9.677285 1.911086 -0.163713 ESP Fit Center **** is at 9.287652 2.077623 -0.163713 ESP Fit Center **** is at 10.882834 -0.592262 -0.163713 ESP Fit Center **** is at 10.812540 -0.170236 -0.567805 ESP Fit Center **** is at 10.771785 0.256575 -0.567805 ESP Fit Center **** is at 10.650991 0.667961 -0.567805 ESP Fit Center **** is at 10.454525 1.049051 -0.567805 ESP Fit Center **** is at 10.189488 1.386073 -0.567805 ESP Fit Center **** is at 9.865458 1.666847 -0.567805 ESP Fit Center **** is at 9.494148 1.881223 -0.567805 ESP Fit Center **** is at 9.088976 2.021454 -0.567805 ESP Fit Center **** is at 10.635739 -0.170236 -0.946957 ESP Fit Center **** is at 10.593193 0.248155 -0.946957 ESP Fit Center **** is at 10.467296 0.649418 -0.946957 ESP Fit Center **** is at 10.263203 1.017123 -0.946957 ESP Fit Center **** is at 9.989269 1.336218 -0.946957 ESP Fit Center **** is at 9.656709 1.593638 -0.946957 ESP Fit Center **** is at 9.279138 1.778845 -0.946957 ESP Fit Center **** is at 10.346227 0.253753 -1.289647 ESP Fit Center **** is at 10.200228 0.654885 -1.289647 ESP Fit Center **** is at 9.965656 1.011534 -1.289647 ESP Fit Center **** is at 9.655158 1.304473 -1.289647 ESP Fit Center **** is at 9.285473 1.517911 -1.289647 ESP Fit Center **** is at 8.876531 1.640340 -1.289647 ESP Fit Center **** is at 9.875382 0.631321 -1.585464 ESP Fit Center **** is at 9.610246 0.957218 -1.585464 ESP Fit Center **** is at 9.267016 1.199496 -1.585464 Entering OneElI... OneElI was handed 2147227668 working-precision words. Calculate electrostatic properties NBasis = 411 MinDer = 0 MaxDer = 0 NGrid = 11021 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 2 Levels= 1 BoxLen= 22.46 SMaxX= 30.59 Shift= 14.416257 5.003654 3.892142 Box 1 Number 0 centers from 1 to 108: Box 2 Number 4 centers from 109 to 136: ShPair: Thresh= 1.00D-06 NBox= 2 BxSize= 2.25D+01 RnKept= 1.24D+01 NSMCal= 9316 NSMKep= 3271 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs PRISM was handed 178659438 working-precision words and 3271 shell-pairs IPart= 9 NShTot= 2898523 NBatch= 2922 AvBLen= 992.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 10 NShTot= 2876481 NBatch= 2897 AvBLen= 992.9 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 3019754 NBatch= 3051 AvBLen= 989.8 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 11 NShTot= 2799334 NBatch= 2822 AvBLen= 992.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 2 NShTot= 3118943 NBatch= 3156 AvBLen= 988.3 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 7 NShTot= 2964649 NBatch= 2996 AvBLen= 989.5 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 8 NShTot= 2942607 NBatch= 2974 AvBLen= 989.4 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 6 NShTot= 2986691 NBatch= 3018 AvBLen= 989.6 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 3 NShTot= 3074859 NBatch= 3109 AvBLen= 989.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 1 NShTot= 3140985 NBatch= 3184 AvBLen= 986.5 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 4 NShTot= 3041796 NBatch= 3072 AvBLen= 990.2 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 0 NShTot= 3185069 NBatch= 3275 AvBLen= 972.5 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 10978 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00145 RRMS= 0.06929: ESP charges: 1 1 C 0.649311 2 C -0.342979 3 O -0.721591 4 N -0.893947 5 C 0.085147 6 C -0.123343 7 N -0.501528 8 C 1.044058 9 H -0.011509 10 H 0.092305 11 H 0.088257 12 H 0.115345 13 H 0.434336 14 C 0.738184 15 O -0.674044 16 N -0.489132 17 O -0.392147 18 H 0.366570 19 C -0.130822 20 C 0.471685 21 C -0.451237 22 C 0.378541 23 C -0.045302 24 C -0.407444 25 O -0.413804 26 H 0.220295 27 C 0.166748 28 C 0.141302 29 H 0.050536 30 H 0.056045 31 N -0.822139 32 H 0.065650 33 H 0.055065 34 H 0.411481 35 H 0.241030 36 H 0.217335 37 H 0.156560 38 C 0.950890 39 N -0.891722 40 N -1.062546 41 H 0.346599 42 H 0.409684 43 H 0.422277 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.637802 2 C -0.047072 3 O -0.287256 4 N -0.893947 5 C 0.085147 6 C 0.117687 7 N -0.501528 8 C 1.044058 14 C 0.738184 15 O -0.674044 16 N -0.122561 17 O -0.392147 19 C -0.130822 20 C 0.471685 21 C -0.233902 22 C 0.378541 23 C 0.111258 24 C -0.187149 25 O -0.413804 27 C 0.273329 28 C 0.262017 31 N -0.410657 38 C 0.950890 39 N -0.545123 40 N -0.230585 Charge= 0.00000 Dipole= 8.0083 2.1305 -1.4043 Tot= 8.4050 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.627487 2 Atom -14.740885 3 Atom -22.293629 4 Atom -18.375041 5 Atom -14.657428 6 Atom -14.663569 7 Atom -18.291590 8 Atom -14.596202 9 Atom -1.116688 10 Atom -1.119880 11 Atom -1.119649 12 Atom -1.117784 13 Atom -0.977379 14 Atom -14.613478 15 Atom -22.379755 16 Atom -18.293170 17 Atom -22.254658 18 Atom -1.001060 19 Atom -14.675972 20 Atom -14.649093 21 Atom -14.731018 22 Atom -14.649633 23 Atom -14.722232 24 Atom -14.734138 25 Atom -22.271912 26 Atom -1.102918 27 Atom -14.666899 28 Atom -14.688091 29 Atom -1.107871 30 Atom -1.109848 31 Atom -18.310081 32 Atom -1.111873 33 Atom -1.108866 34 Atom -1.010411 35 Atom -1.062467 36 Atom -1.098775 37 Atom -1.103580 38 Atom -14.601599 39 Atom -18.387512 40 Atom -18.307926 41 Atom -1.059324 42 Atom -1.002290 43 Atom -1.005230 44 Fit 0.000142 45 Fit 0.005981 46 Fit -0.003572 47 Fit -0.001489 48 Fit -0.001617 49 Fit -0.001373 50 Fit -0.001165 51 Fit -0.001786 52 Fit -0.001956 53 Fit -0.000860 54 Fit -0.001606 55 Fit -0.001865 56 Fit -0.002276 57 Fit -0.000969 58 Fit -0.001279 59 Fit -0.002088 60 Fit -0.003078 61 Fit -0.000871 62 Fit 0.000789 63 Fit -0.001298 64 Fit -0.004126 65 Fit 0.003313 66 Fit -0.003661 67 Fit -0.006051 68 Fit -0.006638 69 Fit -0.005682 70 Fit -0.008813 71 Fit -0.011537 72 Fit -0.001454 73 Fit -0.004173 74 Fit -0.020333 75 Fit -0.018667 76 Fit 0.003323 77 Fit -0.009422 78 Fit -0.018218 79 Fit -0.023053 80 Fit -0.024685 81 Fit -0.020289 82 Fit -0.027227 83 Fit -0.030960 84 Fit -0.032404 85 Fit -0.031610 86 Fit -0.027949 87 Fit -0.018467 88 Fit -0.027417 89 Fit -0.032528 90 Fit -0.035437 91 Fit -0.036784 92 Fit -0.036679 93 Fit -0.034907 94 Fit -0.031073 95 Fit -0.024866 96 Fit -0.019793 97 Fit -0.027952 98 Fit -0.032860 99 Fit -0.035869 100 Fit -0.037600 101 Fit -0.038238 102 Fit -0.037681 103 Fit -0.035662 104 Fit -0.031878 105 Fit -0.026135 106 Fit -0.018396 107 Fit -0.008651 108 Fit -0.011313 109 Fit -0.020751 110 Fit -0.026966 111 Fit -0.031040 112 Fit -0.033720 113 Fit -0.035409 114 Fit -0.036208 115 Fit -0.035992 116 Fit -0.034488 117 Fit -0.031381 118 Fit -0.026414 119 Fit -0.019460 120 Fit -0.010541 121 Fit 0.000296 122 Fit -0.004706 123 Fit -0.012678 124 Fit -0.018975 125 Fit -0.023546 126 Fit -0.026765 127 Fit -0.028993 128 Fit -0.030404 129 Fit -0.030957 130 Fit -0.030429 131 Fit -0.028491 132 Fit -0.024809 133 Fit -0.019144 134 Fit -0.011435 135 Fit -0.001858 136 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