Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/ros/g16/l1.exe "/home/ros/tmp/Gau-1811875.inp" -scrdir="/home/ros/tmp/" Entering Link 1 = /home/ros/g16/l1.exe PID= 1811877. 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 6.923 -5.056 1.928 O 6.637 -6.459 1.859 N 2.988 -0.737 0.229 C 4.287 -1.24 0.509 C 4.569 -2.607 0.925 N 3.696 -3.706 1.138 C 4.443 -4.681 1.509 N 5.781 -4.27 1.551 C 5.798 -2.971 1.176 N 6.867 -2.112 1.058 C 6.634 -0.908 0.689 N 5.292 -0.457 0.408 H 7.77 -4.796 1.277 H 2.899 0.222 -0.001 C 1.803 -1.573 0.3 H 4.098 -5.655 1.752 H 7.443 -0.229 0.59 H 7.2 -4.796 2.96 H 5.908 -6.688 2.488 C 0.504 -0.733 0.353 C 0.352 0.141 -0.904 C -0.949 0.945 -0.788 O -1.105 1.767 -1.944 H 1.778 -2.227 -0.584 H 1.866 -2.207 1.194 H -0.359 -1.411 0.419 H 0.529 -0.088 1.241 H 1.204 0.83 -0.98 H 0.314 -0.498 -1.797 H -1.8 0.253 -0.71 H -0.908 1.577 0.111 H -1.137 1.197 -2.75 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 estimate D2E/DX2 ! ! R2 R(1,8) 1.4367 estimate D2E/DX2 ! ! R3 R(1,13) 1.0995 estimate D2E/DX2 ! ! R4 R(1,18) 1.0997 estimate D2E/DX2 ! ! R5 R(2,19) 0.9897 estimate D2E/DX2 ! ! R6 R(3,4) 1.4208 estimate D2E/DX2 ! ! R7 R(3,14) 0.9902 estimate D2E/DX2 ! ! R8 R(3,15) 1.452 estimate D2E/DX2 ! ! R9 R(4,5) 1.4565 estimate D2E/DX2 ! ! R10 R(4,12) 1.278 estimate D2E/DX2 ! ! R11 R(5,6) 1.4196 estimate D2E/DX2 ! ! R12 R(5,9) 1.3061 estimate D2E/DX2 ! ! R13 R(6,7) 1.2831 estimate D2E/DX2 ! ! R14 R(7,8) 1.4003 estimate D2E/DX2 ! ! R15 R(7,16) 1.0615 estimate D2E/DX2 ! ! R16 R(8,9) 1.3522 estimate D2E/DX2 ! ! R17 R(9,10) 1.3764 estimate D2E/DX2 ! ! R18 R(10,11) 1.2807 estimate D2E/DX2 ! ! R19 R(11,12) 1.4434 estimate D2E/DX2 ! ! R20 R(11,17) 1.0608 estimate D2E/DX2 ! ! R21 R(15,20) 1.5478 estimate D2E/DX2 ! ! R22 R(15,24) 1.0999 estimate D2E/DX2 ! ! R23 R(15,25) 1.0978 estimate D2E/DX2 ! ! R24 R(20,21) 1.5385 estimate D2E/DX2 ! ! R25 R(20,26) 1.0995 estimate D2E/DX2 ! ! R26 R(20,27) 1.0978 estimate D2E/DX2 ! ! R27 R(21,22) 1.5338 estimate D2E/DX2 ! ! R28 R(21,28) 1.0984 estimate D2E/DX2 ! ! R29 R(21,29) 1.0987 estimate D2E/DX2 ! ! R30 R(22,23) 1.427 estimate D2E/DX2 ! ! R31 R(22,30) 1.0996 estimate D2E/DX2 ! ! R32 R(22,31) 1.0997 estimate D2E/DX2 ! ! R33 R(23,32) 0.9877 estimate D2E/DX2 ! ! A1 A(2,1,8) 111.36 estimate D2E/DX2 ! ! A2 A(2,1,13) 110.8942 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.0757 estimate D2E/DX2 ! ! A4 A(8,1,13) 109.1237 estimate D2E/DX2 ! ! A5 A(8,1,18) 108.4891 estimate D2E/DX2 ! ! A6 A(13,1,18) 107.8001 estimate D2E/DX2 ! ! A7 A(1,2,19) 110.0488 estimate D2E/DX2 ! ! A8 A(4,3,14) 118.0865 estimate D2E/DX2 ! ! A9 A(4,3,15) 122.1869 estimate D2E/DX2 ! ! A10 A(14,3,15) 119.7117 estimate D2E/DX2 ! ! A11 A(3,4,5) 124.4421 estimate D2E/DX2 ! ! A12 A(3,4,12) 119.109 estimate D2E/DX2 ! ! A13 A(5,4,12) 116.4459 estimate D2E/DX2 ! ! A14 A(4,5,6) 130.5712 estimate D2E/DX2 ! ! A15 A(4,5,9) 119.9107 estimate D2E/DX2 ! ! A16 A(6,5,9) 109.5158 estimate D2E/DX2 ! ! A17 A(5,6,7) 105.8807 estimate D2E/DX2 ! ! A18 A(6,7,8) 109.9941 estimate D2E/DX2 ! ! A19 A(6,7,16) 125.0462 estimate D2E/DX2 ! ! A20 A(8,7,16) 124.9594 estimate D2E/DX2 ! ! A21 A(1,8,7) 127.3583 estimate D2E/DX2 ! ! A22 A(1,8,9) 126.0411 estimate D2E/DX2 ! ! A23 A(7,8,9) 106.5983 estimate D2E/DX2 ! ! A24 A(5,9,8) 108.011 estimate D2E/DX2 ! ! A25 A(5,9,10) 122.7104 estimate D2E/DX2 ! ! A26 A(8,9,10) 129.2781 estimate D2E/DX2 ! ! A27 A(9,10,11) 118.0423 estimate D2E/DX2 ! ! A28 A(10,11,12) 121.2663 estimate D2E/DX2 ! ! A29 A(10,11,17) 119.3343 estimate D2E/DX2 ! ! A30 A(12,11,17) 119.3993 estimate D2E/DX2 ! ! A31 A(4,12,11) 121.6228 estimate D2E/DX2 ! ! A32 A(3,15,20) 111.9712 estimate D2E/DX2 ! ! A33 A(3,15,24) 108.7599 estimate D2E/DX2 ! ! A34 A(3,15,25) 108.9963 estimate D2E/DX2 ! ! A35 A(20,15,24) 109.3372 estimate D2E/DX2 ! ! A36 A(20,15,25) 109.493 estimate D2E/DX2 ! ! A37 A(24,15,25) 108.2049 estimate D2E/DX2 ! ! A38 A(15,20,21) 111.2987 estimate D2E/DX2 ! ! A39 A(15,20,26) 109.0345 estimate D2E/DX2 ! ! A40 A(15,20,27) 109.1131 estimate D2E/DX2 ! ! A41 A(21,20,26) 108.7726 estimate D2E/DX2 ! ! A42 A(21,20,27) 109.2298 estimate D2E/DX2 ! ! A43 A(26,20,27) 109.3677 estimate D2E/DX2 ! ! A44 A(20,21,22) 108.6506 estimate D2E/DX2 ! ! A45 A(20,21,28) 109.6487 estimate D2E/DX2 ! ! A46 A(20,21,29) 109.6985 estimate D2E/DX2 ! ! A47 A(22,21,28) 109.5349 estimate D2E/DX2 ! ! A48 A(22,21,29) 109.6938 estimate D2E/DX2 ! ! A49 A(28,21,29) 109.5977 estimate D2E/DX2 ! ! A50 A(21,22,23) 109.4761 estimate D2E/DX2 ! ! A51 A(21,22,30) 109.3863 estimate D2E/DX2 ! ! A52 A(21,22,31) 109.3577 estimate D2E/DX2 ! ! A53 A(23,22,30) 109.5945 estimate D2E/DX2 ! ! A54 A(23,22,31) 109.5894 estimate D2E/DX2 ! ! A55 A(30,22,31) 109.4228 estimate D2E/DX2 ! ! A56 A(22,23,32) 109.4008 estimate D2E/DX2 ! ! D1 D(8,1,2,19) -61.5338 estimate D2E/DX2 ! ! D2 D(13,1,2,19) 176.742 estimate D2E/DX2 ! ! D3 D(18,1,2,19) 58.1717 estimate D2E/DX2 ! ! D4 D(2,1,8,7) 18.9021 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -161.7324 estimate D2E/DX2 ! ! D6 D(13,1,8,7) 141.6488 estimate D2E/DX2 ! ! D7 D(13,1,8,9) -38.9858 estimate D2E/DX2 ! ! D8 D(18,1,8,7) -101.1505 estimate D2E/DX2 ! ! D9 D(18,1,8,9) 78.2149 estimate D2E/DX2 ! ! D10 D(14,3,4,5) 176.8412 estimate D2E/DX2 ! ! D11 D(14,3,4,12) -2.5005 estimate D2E/DX2 ! ! D12 D(15,3,4,5) -1.7525 estimate D2E/DX2 ! ! D13 D(15,3,4,12) 178.9058 estimate D2E/DX2 ! ! D14 D(4,3,15,20) 163.7093 estimate D2E/DX2 ! ! D15 D(4,3,15,24) -75.352 estimate D2E/DX2 ! ! D16 D(4,3,15,25) 42.4148 estimate D2E/DX2 ! ! D17 D(14,3,15,20) -14.8622 estimate D2E/DX2 ! ! D18 D(14,3,15,24) 106.0765 estimate D2E/DX2 ! ! D19 D(14,3,15,25) -136.1567 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 0.237 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -179.1429 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 179.5946 estimate D2E/DX2 ! ! D23 D(12,4,5,9) 0.2147 estimate D2E/DX2 ! ! D24 D(3,4,12,11) 179.5376 estimate D2E/DX2 ! ! D25 D(5,4,12,11) 0.144 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.3773 estimate D2E/DX2 ! ! D27 D(9,5,6,7) 0.0524 estimate D2E/DX2 ! ! D28 D(4,5,9,8) 179.3894 estimate D2E/DX2 ! ! D29 D(4,5,9,10) -0.3804 estimate D2E/DX2 ! ! D30 D(6,5,9,8) -0.1109 estimate D2E/DX2 ! ! D31 D(6,5,9,10) -179.8807 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 0.0265 estimate D2E/DX2 ! ! D33 D(5,6,7,16) 179.8152 estimate D2E/DX2 ! ! D34 D(6,7,8,1) 179.3714 estimate D2E/DX2 ! ! D35 D(6,7,8,9) -0.0932 estimate D2E/DX2 ! ! D36 D(16,7,8,1) -0.4175 estimate D2E/DX2 ! ! D37 D(16,7,8,9) -179.8822 estimate D2E/DX2 ! ! D38 D(1,8,9,5) -179.3499 estimate D2E/DX2 ! ! D39 D(1,8,9,10) 0.3998 estimate D2E/DX2 ! ! D40 D(7,8,9,5) 0.1238 estimate D2E/DX2 ! ! D41 D(7,8,9,10) 179.8735 estimate D2E/DX2 ! ! D42 D(5,9,10,11) 0.1592 estimate D2E/DX2 ! ! D43 D(8,9,10,11) -179.558 estimate D2E/DX2 ! ! D44 D(9,10,11,12) 0.2121 estimate D2E/DX2 ! ! D45 D(9,10,11,17) -179.9116 estimate D2E/DX2 ! ! D46 D(10,11,12,4) -0.3709 estimate D2E/DX2 ! ! D47 D(17,11,12,4) 179.7529 estimate D2E/DX2 ! ! D48 D(3,15,20,21) 60.7407 estimate D2E/DX2 ! ! D49 D(3,15,20,26) -179.267 estimate D2E/DX2 ! ! D50 D(3,15,20,27) -59.8716 estimate D2E/DX2 ! ! D51 D(24,15,20,21) -59.8632 estimate D2E/DX2 ! ! D52 D(24,15,20,26) 60.1291 estimate D2E/DX2 ! ! D53 D(24,15,20,27) 179.5245 estimate D2E/DX2 ! ! D54 D(25,15,20,21) -178.2516 estimate D2E/DX2 ! ! D55 D(25,15,20,26) -58.2593 estimate D2E/DX2 ! ! D56 D(25,15,20,27) 61.1361 estimate D2E/DX2 ! ! D57 D(15,20,21,22) -179.9608 estimate D2E/DX2 ! ! D58 D(15,20,21,28) -60.2751 estimate D2E/DX2 ! ! D59 D(15,20,21,29) 60.1305 estimate D2E/DX2 ! ! D60 D(26,20,21,22) 59.892 estimate D2E/DX2 ! ! D61 D(26,20,21,28) 179.5777 estimate D2E/DX2 ! ! D62 D(26,20,21,29) -60.0167 estimate D2E/DX2 ! ! D63 D(27,20,21,22) -59.4172 estimate D2E/DX2 ! ! D64 D(27,20,21,28) 60.2685 estimate D2E/DX2 ! ! D65 D(27,20,21,29) -179.3259 estimate D2E/DX2 ! ! D66 D(20,21,22,23) 179.7696 estimate D2E/DX2 ! ! D67 D(20,21,22,30) -60.1284 estimate D2E/DX2 ! ! D68 D(20,21,22,31) 59.6915 estimate D2E/DX2 ! ! D69 D(28,21,22,23) 60.0129 estimate D2E/DX2 ! ! D70 D(28,21,22,30) -179.8851 estimate D2E/DX2 ! ! D71 D(28,21,22,31) -60.0652 estimate D2E/DX2 ! ! D72 D(29,21,22,23) -60.3188 estimate D2E/DX2 ! ! D73 D(29,21,22,30) 59.7832 estimate D2E/DX2 ! ! D74 D(29,21,22,31) 179.6031 estimate D2E/DX2 ! ! D75 D(21,22,23,32) 59.7859 estimate D2E/DX2 ! ! D76 D(30,22,23,32) -60.1887 estimate D2E/DX2 ! ! D77 D(31,22,23,32) 179.7221 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= 176 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.923000 -5.056000 1.928000 2 8 0 6.637000 -6.459000 1.859000 3 7 0 2.988000 -0.737000 0.229000 4 6 0 4.287000 -1.240000 0.509000 5 6 0 4.569000 -2.607000 0.925000 6 7 0 3.696000 -3.706000 1.138000 7 6 0 4.443000 -4.681000 1.509000 8 7 0 5.781000 -4.270000 1.551000 9 6 0 5.798000 -2.971000 1.176000 10 7 0 6.867000 -2.112000 1.058000 11 6 0 6.634000 -0.908000 0.689000 12 7 0 5.292000 -0.457000 0.408000 13 1 0 7.770000 -4.796000 1.277000 14 1 0 2.899000 0.222000 -0.001000 15 6 0 1.803000 -1.573000 0.300000 16 1 0 4.098000 -5.655000 1.752000 17 1 0 7.443000 -0.229000 0.590000 18 1 0 7.200000 -4.796000 2.960000 19 1 0 5.908000 -6.688000 2.488000 20 6 0 0.504000 -0.733000 0.353000 21 6 0 0.352000 0.141000 -0.904000 22 6 0 -0.949000 0.945000 -0.788000 23 8 0 -1.105000 1.767000 -1.944000 24 1 0 1.778000 -2.227000 -0.584000 25 1 0 1.866000 -2.207000 1.194000 26 1 0 -0.359000 -1.411000 0.419000 27 1 0 0.529000 -0.088000 1.241000 28 1 0 1.204000 0.830000 -0.980000 29 1 0 0.314000 -0.498000 -1.797000 30 1 0 -1.800000 0.253000 -0.710000 31 1 0 -0.908000 1.577000 0.111000 32 1 0 -1.137000 1.197000 -2.750000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433515 0.000000 3 N 6.084783 6.979497 0.000000 4 C 4.850146 5.880728 1.420848 0.000000 5 C 3.541882 4.470669 2.545757 1.456458 0.000000 6 N 3.586102 4.092472 3.184730 2.612676 1.419612 7 C 2.542948 2.845597 4.394378 3.586756 2.158335 8 N 1.436694 2.370511 4.693679 3.535350 2.150904 9 C 2.485629 3.651925 3.712636 2.392566 1.306116 10 N 3.070370 4.426162 4.198155 2.778162 2.354468 11 C 4.338726 5.672963 3.678880 2.377190 2.684497 12 N 5.110906 6.319686 2.327844 1.278012 2.326482 13 H 1.099459 2.094751 6.359348 5.036492 3.893845 14 H 6.911650 7.878325 0.990203 2.079444 3.413154 15 C 6.402818 7.047768 1.451951 2.514921 3.018367 16 H 2.893165 2.665405 5.266721 4.590533 3.193129 17 H 5.035928 6.408814 4.498379 3.314969 3.745262 18 H 1.099706 2.072375 6.455601 5.209425 3.981847 19 H 2.001811 0.989709 7.003134 6.018703 4.570607 20 C 7.897627 8.524600 2.487096 3.820010 4.512570 21 C 8.843476 9.523413 3.000511 4.403176 5.355356 22 C 10.264358 10.925805 4.400384 5.819977 6.782286 23 O 11.224727 11.919247 5.267314 6.643261 7.717338 24 H 6.386267 6.891150 2.084507 2.909278 3.195491 25 H 5.850539 6.425276 2.085907 2.695469 2.745646 26 H 8.281946 8.746423 3.419471 4.650017 5.096237 27 H 8.126268 8.847555 2.737157 3.998186 4.771459 28 H 8.706803 9.524019 2.664550 4.000864 5.173511 29 H 8.850416 9.427629 3.363343 4.653271 5.473773 30 H 10.546813 11.083035 4.978631 6.384871 7.170564 31 H 10.422223 11.160637 4.532917 5.922999 6.940172 32 H 11.222624 11.844505 5.443383 6.780843 7.780391 6 7 8 9 10 6 N 0.000000 7 C 1.283072 0.000000 8 N 2.199066 1.400332 0.000000 9 C 2.227122 2.207037 1.352152 0.000000 10 N 3.549997 3.560750 2.465646 1.376432 0.000000 11 C 4.081942 4.439416 3.574031 2.278604 1.280651 12 N 3.692711 4.446929 4.010553 2.676949 2.375321 13 H 4.219585 3.337061 2.075542 2.688793 2.840286 14 H 4.166739 5.357560 5.558119 4.470434 4.723776 15 C 2.972437 4.253345 4.966215 4.322245 5.148707 16 H 2.082595 1.061485 2.188862 3.228875 4.549928 17 H 5.140996 5.446546 4.473863 3.250844 2.023979 18 H 4.097048 3.117639 2.067733 2.911853 3.306410 19 H 3.950667 2.670714 2.596309 3.943290 4.889208 20 C 4.432135 5.695504 6.464697 5.806239 6.548774 21 C 5.491039 6.768348 7.413365 6.608317 7.167334 22 C 6.849621 8.124146 8.829499 8.044524 8.593185 23 O 7.905824 9.180426 9.801907 8.935013 9.360098 24 H 2.971775 4.183897 4.975549 4.451015 5.348580 25 H 2.366228 3.586200 4.439667 4.005577 5.003751 26 H 4.714553 5.911024 6.866943 6.396507 7.287990 27 H 4.809410 6.040436 6.720768 6.006519 6.655848 28 H 5.592073 6.859837 7.305128 6.340408 6.699133 29 H 5.508486 6.743572 7.438090 6.710344 7.327880 30 H 7.021026 8.260954 9.112695 8.466450 9.156197 31 H 7.082488 8.351657 9.000207 8.172452 8.657722 32 H 7.906570 9.155674 9.810475 8.993327 9.461203 11 12 13 14 15 11 C 0.000000 12 N 1.443373 0.000000 13 H 4.093016 5.071742 0.000000 14 H 3.962729 2.520867 7.109167 0.000000 15 C 4.892045 3.664729 6.851813 2.124580 0.000000 16 H 5.485916 5.500107 3.800933 6.248979 4.902862 17 H 1.060812 2.170693 4.629945 4.604413 5.805173 18 H 4.538099 5.383316 1.776904 7.241992 6.825755 19 H 6.096874 6.597819 2.917744 7.937084 6.913870 20 C 6.141695 4.796264 8.375948 2.602569 1.547840 21 C 6.565179 5.146120 9.173737 2.703549 2.548100 22 C 7.944623 6.507388 10.641629 3.993645 3.885559 23 O 8.601188 7.169358 11.498410 4.711082 4.964635 24 H 5.190475 4.057728 6.779908 2.755745 1.099908 25 H 4.967520 3.926547 6.447249 2.897439 1.097798 26 H 7.016264 5.730972 8.847318 3.668467 2.171324 27 H 6.184507 4.849352 8.637050 2.693615 2.171125 28 H 5.940632 4.504959 8.936346 2.049666 2.787761 29 H 6.803727 5.444648 9.138611 3.228969 2.787500 30 H 8.627716 7.214602 11.001158 4.752288 4.163650 31 H 7.961851 6.531873 10.829698 4.042501 4.160257 32 H 8.754781 7.351239 11.465925 4.979651 5.061522 16 17 18 19 20 16 H 0.000000 17 H 6.479255 0.000000 18 H 3.437957 5.151062 0.000000 19 H 2.210178 6.904876 2.339169 0.000000 20 C 6.253009 6.961315 8.254746 8.320064 0.000000 21 C 7.394624 7.256116 9.284372 9.434513 1.538515 22 C 8.688142 8.585035 10.649544 10.770948 2.495751 23 O 9.788652 9.136382 11.665985 11.845329 3.757005 24 H 4.752944 6.120662 6.968341 6.811359 2.175565 25 H 4.145105 5.948128 6.186536 6.171836 2.176006 26 H 6.297085 7.892881 8.663336 8.450017 1.099459 27 H 6.632524 6.946012 8.344008 8.605153 1.097813 28 H 7.608829 6.520085 9.117428 9.522340 2.170221 29 H 7.314965 7.522817 9.408446 9.379241 2.171134 30 H 8.703580 9.346410 10.952685 10.854398 2.722238 31 H 8.947332 8.557469 10.699140 10.973523 2.718163 32 H 9.727442 9.316946 11.748435 11.800080 4.005795 21 22 23 24 25 21 C 0.000000 22 C 1.533777 0.000000 23 O 2.418331 1.427009 0.000000 24 H 2.782679 4.188046 5.110120 0.000000 25 H 3.493838 4.667725 5.870823 1.780289 0.000000 26 H 2.159758 2.712137 4.029884 2.497726 2.486939 27 H 2.164439 2.714482 4.031775 3.076678 2.505981 28 H 1.098363 2.164601 2.671843 3.135529 3.793137 29 H 1.098733 2.166910 2.676826 2.569846 3.778289 30 H 2.163628 1.099613 2.073156 4.355268 4.807949 31 H 2.163313 1.099685 2.073146 4.708294 4.815249 32 H 2.596146 1.987031 0.987704 4.991248 6.013349 26 27 28 29 30 26 H 0.000000 27 H 1.792919 0.000000 28 H 3.069569 2.496235 0.000000 29 H 2.489408 3.073072 1.795320 0.000000 30 H 2.473867 3.057274 3.070805 2.492903 0.000000 31 H 3.053590 2.472669 2.491753 3.072356 1.795183 32 H 4.177261 4.511636 2.957680 2.426239 2.343567 31 32 31 H 0.000000 32 H 2.895196 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.664071 -0.392383 -0.036280 2 8 0 5.252202 -1.627600 -0.464423 3 7 0 -1.339020 0.582861 0.154485 4 6 0 0.018783 0.996529 0.090770 5 6 0 1.155930 0.087329 0.051779 6 7 0 1.204477 -1.331420 0.061442 7 6 0 2.449309 -1.640370 0.026548 8 7 0 3.230293 -0.478485 -0.005359 9 6 0 2.370780 0.565212 0.010491 10 7 0 2.638878 1.915181 -0.005999 11 6 0 1.648173 2.726160 0.023696 12 7 0 0.288160 2.245760 0.077614 13 1 0 4.961115 0.433596 -0.698347 14 1 0 -2.036582 1.282104 0.224970 15 6 0 -1.721903 -0.817688 0.149528 16 1 0 2.831805 -2.630545 0.025645 17 1 0 1.831247 3.770970 0.010345 18 1 0 5.021195 -0.156350 0.976688 19 1 0 5.019625 -2.351643 0.168975 20 6 0 -3.180635 -1.020947 0.625552 21 6 0 -4.175096 -0.289017 -0.292246 22 6 0 -5.595832 -0.529213 0.233386 23 8 0 -6.533336 0.147314 -0.603127 24 1 0 -1.614195 -1.210234 -0.872286 25 1 0 -1.041397 -1.376503 0.805118 26 1 0 -3.414682 -2.095159 0.615595 27 1 0 -3.281890 -0.635744 1.648567 28 1 0 -3.958730 0.787811 -0.287038 29 1 0 -4.088637 -0.677335 -1.316428 30 1 0 -5.809098 -1.607939 0.229067 31 1 0 -5.674166 -0.145073 1.260813 32 1 0 -6.457528 -0.196598 -1.525915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1740075 0.1748064 0.1548010 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1175.3404819284 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.35D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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) = -809.330025663 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0024 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.60147 -20.55719 -15.63313 -15.57275 -15.56784 Alpha occ. eigenvalues -- -15.56624 -15.54545 -11.34697 -11.33757 -11.32077 Alpha occ. eigenvalues -- -11.31969 -11.30751 -11.27837 -11.25476 -11.25311 Alpha occ. eigenvalues -- -11.23332 -11.22865 -1.40153 -1.36331 -1.34401 Alpha occ. eigenvalues -- -1.29534 -1.24202 -1.19474 -1.15667 -1.06758 Alpha occ. eigenvalues -- -1.05185 -0.96418 -0.95975 -0.88891 -0.87220 Alpha occ. eigenvalues -- -0.85502 -0.81449 -0.80384 -0.75193 -0.73832 Alpha occ. eigenvalues -- -0.71639 -0.69044 -0.68197 -0.66176 -0.64525 Alpha occ. eigenvalues -- -0.64055 -0.63823 -0.62764 -0.61612 -0.60745 Alpha occ. eigenvalues -- -0.59891 -0.57865 -0.56763 -0.55411 -0.52860 Alpha occ. eigenvalues -- -0.52082 -0.50293 -0.49989 -0.49577 -0.47971 Alpha occ. eigenvalues -- -0.46793 -0.45946 -0.43995 -0.42315 -0.39482 Alpha occ. eigenvalues -- -0.38898 -0.35086 -0.32476 Alpha virt. eigenvalues -- 0.12815 0.15863 0.18002 0.20533 0.21405 Alpha virt. eigenvalues -- 0.22885 0.24816 0.25518 0.26611 0.28775 Alpha virt. eigenvalues -- 0.29754 0.29982 0.30734 0.30951 0.32211 Alpha virt. eigenvalues -- 0.32570 0.34472 0.34716 0.36732 0.36979 Alpha virt. eigenvalues -- 0.37804 0.39854 0.40190 0.40865 0.41708 Alpha virt. eigenvalues -- 0.42524 0.44475 0.45619 0.46846 0.48480 Alpha virt. eigenvalues -- 0.51661 0.52381 0.54575 0.58569 0.61662 Alpha virt. eigenvalues -- 0.61866 0.67437 0.70681 0.71214 0.71400 Alpha virt. eigenvalues -- 0.73541 0.74186 0.74957 0.76078 0.77096 Alpha virt. eigenvalues -- 0.78903 0.80700 0.81843 0.82074 0.82882 Alpha virt. eigenvalues -- 0.84608 0.85450 0.86743 0.88268 0.88935 Alpha virt. eigenvalues -- 0.89861 0.90350 0.93863 0.94478 0.95917 Alpha virt. eigenvalues -- 0.97399 0.98541 1.00248 1.00360 1.02971 Alpha virt. eigenvalues -- 1.03852 1.05312 1.06164 1.07051 1.07667 Alpha virt. eigenvalues -- 1.08049 1.09422 1.10504 1.10894 1.11970 Alpha virt. eigenvalues -- 1.12564 1.13017 1.14042 1.14555 1.15774 Alpha virt. eigenvalues -- 1.16395 1.17048 1.17708 1.18096 1.18612 Alpha virt. eigenvalues -- 1.19240 1.20870 1.21309 1.21999 1.22662 Alpha virt. eigenvalues -- 1.23838 1.25403 1.27087 1.28608 1.30868 Alpha virt. eigenvalues -- 1.31969 1.33410 1.34599 1.36985 1.39794 Alpha virt. eigenvalues -- 1.41030 1.42057 1.45733 1.47219 1.51098 Alpha virt. eigenvalues -- 1.51622 1.56150 1.56773 1.57582 1.59287 Alpha virt. eigenvalues -- 1.60766 1.62709 1.64503 1.65469 1.66993 Alpha virt. eigenvalues -- 1.67672 1.69054 1.73024 1.74725 1.75145 Alpha virt. eigenvalues -- 1.77064 1.80497 1.81648 1.82845 1.82983 Alpha virt. eigenvalues -- 1.84914 1.87043 1.91684 1.94261 1.97425 Alpha virt. eigenvalues -- 1.98100 1.98722 2.03293 2.04413 2.05489 Alpha virt. eigenvalues -- 2.06437 2.10541 2.11025 2.11710 2.15583 Alpha virt. eigenvalues -- 2.16792 2.19394 2.21991 2.23897 2.24977 Alpha virt. eigenvalues -- 2.25503 2.26596 2.28215 2.29994 2.31166 Alpha virt. eigenvalues -- 2.33806 2.33980 2.37493 2.38519 2.40528 Alpha virt. eigenvalues -- 2.41685 2.43769 2.45136 2.47432 2.47892 Alpha virt. eigenvalues -- 2.48750 2.52896 2.54668 2.56146 2.59370 Alpha virt. eigenvalues -- 2.59718 2.60439 2.61752 2.63341 2.65294 Alpha virt. eigenvalues -- 2.67312 2.68542 2.70280 2.74171 2.74254 Alpha virt. eigenvalues -- 2.74450 2.75245 2.77858 2.78625 2.80581 Alpha virt. eigenvalues -- 2.84526 2.85408 2.87272 2.89890 2.90587 Alpha virt. eigenvalues -- 2.93643 2.98598 3.00108 3.01870 3.03183 Alpha virt. eigenvalues -- 3.06156 3.08073 3.11175 3.15441 3.18178 Alpha virt. eigenvalues -- 3.21334 3.22881 3.24455 3.27706 3.34056 Alpha virt. eigenvalues -- 3.38152 3.42076 3.57822 3.71035 3.89427 Alpha virt. eigenvalues -- 4.13598 4.18605 4.38434 4.44334 4.53928 Alpha virt. eigenvalues -- 4.55300 4.59985 4.63175 4.67503 4.70234 Alpha virt. eigenvalues -- 4.73325 4.81442 4.83963 4.88917 4.90865 Alpha virt. eigenvalues -- 4.97613 5.14370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.613185 0.238303 0.000000 0.000009 0.004280 0.003883 2 O 0.238303 8.355044 -0.000000 0.000000 -0.000342 0.000429 3 N 0.000000 -0.000000 7.330493 0.334714 -0.071443 0.002817 4 C 0.000009 0.000000 0.334714 4.150449 0.429554 -0.029599 5 C 0.004280 -0.000342 -0.071443 0.429554 5.025844 0.380325 6 N 0.003883 0.000429 0.002817 -0.029599 0.380325 6.871568 7 C -0.017688 0.005551 -0.000033 0.002783 -0.116457 0.580074 8 N 0.156753 -0.051466 -0.000058 0.002509 -0.092587 -0.088498 9 C -0.025821 0.001877 0.002425 -0.053702 0.551489 -0.107246 10 N 0.001475 0.000036 -0.000220 -0.013866 -0.080667 0.005952 11 C 0.000033 0.000000 0.002570 -0.061768 -0.014703 0.000100 12 N 0.000020 0.000000 -0.091621 0.549653 -0.057586 0.004043 13 H 0.410351 -0.024704 0.000000 -0.000000 0.000302 -0.000119 14 H -0.000000 0.000000 0.315307 -0.016892 0.004345 -0.000158 15 C 0.000000 0.000000 0.188883 -0.030400 0.000133 -0.017392 16 H 0.000597 0.003098 -0.000000 -0.000001 0.003988 -0.029515 17 H -0.000006 -0.000000 -0.000029 0.001890 -0.000545 0.000006 18 H 0.419108 -0.039719 0.000000 0.000000 -0.000524 0.000029 19 H -0.017665 0.250201 0.000000 -0.000000 0.000016 0.000014 20 C -0.000000 0.000000 -0.045055 0.002068 -0.000111 0.000441 21 C 0.000000 0.000000 -0.003314 0.000198 -0.000018 -0.000008 22 C -0.000000 0.000000 0.000020 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.058868 -0.002600 0.000958 0.000628 25 H -0.000000 0.000000 -0.045063 -0.002321 -0.000603 0.000816 26 H -0.000000 0.000000 0.003369 -0.000015 0.000002 0.000009 27 H 0.000000 -0.000000 0.001094 -0.000276 0.000005 -0.000009 28 H 0.000000 0.000000 0.000637 0.000248 -0.000011 0.000000 29 H 0.000000 -0.000000 -0.000084 -0.000058 0.000003 -0.000001 30 H 0.000000 -0.000000 -0.000003 0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 0.000009 -0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.017688 0.156753 -0.025821 0.001475 0.000033 0.000020 2 O 0.005551 -0.051466 0.001877 0.000036 0.000000 0.000000 3 N -0.000033 -0.000058 0.002425 -0.000220 0.002570 -0.091621 4 C 0.002783 0.002509 -0.053702 -0.013866 -0.061768 0.549653 5 C -0.116457 -0.092587 0.551489 -0.080667 -0.014703 -0.057586 6 N 0.580074 -0.088498 -0.107246 0.005952 0.000100 0.004043 7 C 4.574957 0.335778 -0.083753 0.001937 -0.000066 -0.000413 8 N 0.335778 7.395352 0.317085 -0.055989 0.001428 0.000474 9 C -0.083753 0.317085 4.407898 0.409497 -0.071628 -0.042918 10 N 0.001937 -0.055989 0.409497 6.955204 0.530957 -0.086114 11 C -0.000066 0.001428 -0.071628 0.530957 4.503203 0.413767 12 N -0.000413 0.000474 -0.042918 -0.086114 0.413767 7.039446 13 H 0.001042 -0.045820 -0.000476 0.002369 -0.000015 0.000004 14 H 0.000004 0.000001 0.000006 0.000037 -0.000065 0.006695 15 C -0.000003 0.000004 -0.000214 0.000006 -0.000068 0.001997 16 H 0.402265 -0.046790 0.002854 -0.000007 0.000003 0.000001 17 H 0.000002 -0.000034 0.003409 -0.050975 0.416261 -0.041807 18 H 0.000370 -0.065547 -0.000286 0.000886 0.000001 -0.000001 19 H 0.002452 -0.002369 -0.000194 -0.000004 -0.000000 0.000000 20 C 0.000002 0.000000 0.000004 -0.000000 0.000001 -0.000072 21 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 23 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 24 H -0.000079 0.000002 -0.000005 -0.000002 0.000001 0.000004 25 H -0.000037 0.000022 0.000215 -0.000008 0.000002 0.000082 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000032 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 H -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 13 14 15 16 17 18 1 C 0.410351 -0.000000 0.000000 0.000597 -0.000006 0.419108 2 O -0.024704 0.000000 0.000000 0.003098 -0.000000 -0.039719 3 N 0.000000 0.315307 0.188883 -0.000000 -0.000029 0.000000 4 C -0.000000 -0.016892 -0.030400 -0.000001 0.001890 0.000000 5 C 0.000302 0.004345 0.000133 0.003988 -0.000545 -0.000524 6 N -0.000119 -0.000158 -0.017392 -0.029515 0.000006 0.000029 7 C 0.001042 0.000004 -0.000003 0.402265 0.000002 0.000370 8 N -0.045820 0.000001 0.000004 -0.046790 -0.000034 -0.065547 9 C -0.000476 0.000006 -0.000214 0.002854 0.003409 -0.000286 10 N 0.002369 0.000037 0.000006 -0.000007 -0.050975 0.000886 11 C -0.000015 -0.000065 -0.000068 0.000003 0.416261 0.000001 12 N 0.000004 0.006695 0.001997 0.000001 -0.041807 -0.000001 13 H 0.470829 -0.000000 0.000000 -0.000102 -0.000003 -0.040768 14 H -0.000000 0.311086 -0.020656 -0.000000 -0.000007 0.000000 15 C 0.000000 -0.020656 4.906698 -0.000001 0.000001 -0.000000 16 H -0.000102 -0.000000 -0.000001 0.438727 -0.000000 0.000182 17 H -0.000003 -0.000007 0.000001 -0.000000 0.443032 -0.000000 18 H -0.040768 0.000000 -0.000000 0.000182 -0.000000 0.553296 19 H 0.003817 -0.000000 0.000000 0.000206 0.000000 -0.005795 20 C 0.000000 -0.006937 0.346054 -0.000000 -0.000000 -0.000000 21 C 0.000000 0.002561 -0.052730 0.000000 -0.000000 -0.000000 22 C 0.000000 -0.000177 0.004090 -0.000000 -0.000000 0.000000 23 O 0.000000 -0.000001 -0.000055 -0.000000 0.000000 0.000000 24 H -0.000000 0.002214 0.408464 -0.000001 -0.000000 0.000000 25 H 0.000000 0.002072 0.416270 -0.000020 0.000000 0.000000 26 H -0.000000 0.000051 -0.037084 -0.000000 0.000000 0.000000 27 H -0.000000 0.001185 -0.038084 0.000000 -0.000000 0.000000 28 H 0.000000 0.002795 -0.005596 -0.000000 0.000000 0.000000 29 H -0.000000 0.000160 -0.002574 0.000000 -0.000000 0.000000 30 H -0.000000 -0.000002 -0.000211 -0.000000 0.000000 -0.000000 31 H -0.000000 0.000024 -0.000185 0.000000 0.000000 -0.000000 32 H 0.000000 0.000001 -0.000004 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.017665 -0.000000 0.000000 -0.000000 0.000000 -0.000000 2 O 0.250201 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 -0.045055 -0.003314 0.000020 0.000000 -0.058868 4 C -0.000000 0.002068 0.000198 0.000000 -0.000000 -0.002600 5 C 0.000016 -0.000111 -0.000018 0.000000 -0.000000 0.000958 6 N 0.000014 0.000441 -0.000008 0.000000 -0.000000 0.000628 7 C 0.002452 0.000002 -0.000000 0.000000 -0.000000 -0.000079 8 N -0.002369 0.000000 -0.000000 0.000000 0.000000 0.000002 9 C -0.000194 0.000004 -0.000000 0.000000 -0.000000 -0.000005 10 N -0.000004 -0.000000 0.000000 -0.000000 0.000000 -0.000002 11 C -0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000001 12 N 0.000000 -0.000072 -0.000003 -0.000000 0.000000 0.000004 13 H 0.003817 0.000000 0.000000 0.000000 0.000000 -0.000000 14 H -0.000000 -0.006937 0.002561 -0.000177 -0.000001 0.002214 15 C 0.000000 0.346054 -0.052730 0.004090 -0.000055 0.408464 16 H 0.000206 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.005795 -0.000000 -0.000000 0.000000 0.000000 0.000000 19 H 0.321857 0.000000 -0.000000 0.000000 0.000000 0.000000 20 C 0.000000 5.168177 0.303939 -0.057972 0.003459 -0.041250 21 C -0.000000 0.303939 5.197748 0.359226 -0.052554 -0.007703 22 C 0.000000 -0.057972 0.359226 4.759896 0.212484 -0.000184 23 O 0.000000 0.003459 -0.052554 0.212484 8.394698 -0.000000 24 H 0.000000 -0.041250 -0.007703 -0.000184 -0.000000 0.562414 25 H -0.000000 -0.033847 0.004197 -0.000047 0.000000 -0.034111 26 H 0.000000 0.399667 -0.041805 -0.003737 -0.000015 -0.000030 27 H -0.000000 0.390732 -0.044969 -0.004571 -0.000004 0.004464 28 H 0.000000 -0.036305 0.389709 -0.035432 0.002660 0.000328 29 H -0.000000 -0.038128 0.390975 -0.038397 -0.000218 0.003010 30 H 0.000000 0.000868 -0.057136 0.399841 -0.037757 0.000019 31 H -0.000000 -0.001436 -0.044542 0.400470 -0.029962 -0.000002 32 H 0.000000 -0.000024 -0.004344 -0.024729 0.255863 -0.000002 25 26 27 28 29 30 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 N -0.045063 0.003369 0.001094 0.000637 -0.000084 -0.000003 4 C -0.002321 -0.000015 -0.000276 0.000248 -0.000058 0.000000 5 C -0.000603 0.000002 0.000005 -0.000011 0.000003 -0.000000 6 N 0.000816 0.000009 -0.000009 0.000000 -0.000001 0.000000 7 C -0.000037 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000022 0.000000 -0.000000 0.000000 -0.000000 0.000000 9 C 0.000215 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 N -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000000 11 C 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 N 0.000082 0.000000 -0.000009 -0.000032 0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.002072 0.000051 0.001185 0.002795 0.000160 -0.000002 15 C 0.416270 -0.037084 -0.038084 -0.005596 -0.002574 -0.000211 16 H -0.000020 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C -0.033847 0.399667 0.390732 -0.036305 -0.038128 0.000868 21 C 0.004197 -0.041805 -0.044969 0.389709 0.390975 -0.057136 22 C -0.000047 -0.003737 -0.004571 -0.035432 -0.038397 0.399841 23 O 0.000000 -0.000015 -0.000004 0.002660 -0.000218 -0.037757 24 H -0.034111 -0.000030 0.004464 0.000328 0.003010 0.000019 25 H 0.490002 -0.002927 -0.003288 -0.000067 -0.000022 -0.000001 26 H -0.002927 0.530514 -0.022459 0.003814 -0.002064 0.002803 27 H -0.003288 -0.022459 0.542916 -0.001790 0.004178 0.000227 28 H -0.000067 0.003814 -0.001790 0.537000 -0.026333 0.004639 29 H -0.000022 -0.002064 0.004178 -0.026333 0.551932 -0.003848 30 H -0.000001 0.002803 0.000227 0.004639 -0.003848 0.587782 31 H 0.000004 0.000197 0.002486 -0.003750 0.004017 -0.034934 32 H 0.000000 0.000009 0.000004 -0.000358 0.003735 -0.004053 31 32 1 C 0.000000 0.000000 2 O -0.000000 0.000000 3 N 0.000009 0.000000 4 C -0.000000 -0.000000 5 C 0.000000 0.000000 6 N -0.000000 -0.000000 7 C -0.000000 -0.000000 8 N -0.000000 -0.000000 9 C 0.000000 0.000000 10 N 0.000000 0.000000 11 C -0.000000 -0.000000 12 N -0.000000 -0.000000 13 H -0.000000 0.000000 14 H 0.000024 0.000001 15 C -0.000185 -0.000004 16 H 0.000000 -0.000000 17 H 0.000000 -0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000000 20 C -0.001436 -0.000024 21 C -0.044542 -0.004344 22 C 0.400470 -0.024729 23 O -0.029962 0.255863 24 H -0.000002 -0.000002 25 H 0.000004 0.000000 26 H 0.000197 0.000009 27 H 0.002486 0.000004 28 H -0.003750 -0.000358 29 H 0.004017 0.003735 30 H -0.034934 -0.004053 31 H 0.531572 0.004813 32 H 0.004813 0.337212 Mulliken charges: 1 1 C 0.213182 2 O -0.738309 3 N -0.866546 4 C 0.737423 5 C 0.034351 6 N -0.578590 7 C 0.311312 8 N -0.760249 9 C 0.689481 10 N -0.620502 11 C 0.279985 12 N -0.695609 13 H 0.223293 14 H 0.396353 15 C -0.067345 16 H 0.224518 17 H 0.228805 18 H 0.178769 19 H 0.447464 20 C -0.354275 21 C -0.339428 22 C 0.029219 23 O -0.748599 24 H 0.162330 25 H 0.208677 26 H 0.169702 27 H 0.168169 28 H 0.167843 29 H 0.153716 30 H 0.141766 31 H 0.171217 32 H 0.431876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.615244 2 O -0.290845 3 N -0.470192 4 C 0.737423 5 C 0.034351 6 N -0.578590 7 C 0.535829 8 N -0.760249 9 C 0.689481 10 N -0.620502 11 C 0.508790 12 N -0.695609 15 C 0.303662 20 C -0.016405 21 C -0.017869 22 C 0.342203 23 O -0.316723 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147273221 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= 22.27 Shift= 12.346215 4.971009 2.883561 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.59D+01 RnKept= 2.12D+01 NSMCal= 4851 NSMKep= 3624 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= 36. PRISM was handed 2146949209 working-precision words and 3624 shell-pairs IPart= 0 NShTot= 3624 NBatch= 53 AvBLen= 68.4 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 37. Electronic moments (au): -126.00000000 0.73128596 -1.21204068 0.39773699 -5650.46277115 -861.53402165 -145.08185128 3.04088105 8.11844187 -1.63789125 14174.45346483 -1212.16395271 -15.25396424 -2121.07125727 4392.43944121 1782.55247838 356.75650496 71.57799093 -30.40413038 -386.44356346 -535143.09750998 -16121.53317445 -745.20278465 16995.37281451 -8730.65130904 -2183.73974355 -161.10061660 1.12355788 36.04117042 -24135.29565152 -8884.23710453 -789.08090616 -662.48431507 982.62250886 -143.93326377 Electronic spatial extent (au): = 6657.0786 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 126.00000000 -0.00000000 -0.00000000 -0.00000000 5568.87887546 789.80580724 71.73545285 -0.00000000 -0.00000000 -0.00000000 -13994.12172066 1187.08917738 1.56732918 2156.29869402 -4489.64350450 -1758.89474480 -393.82577054 -75.29744637 36.76921006 350.14858843 511930.26659266 13500.39488621 294.07767018 -16246.86448689 9748.01917076 1962.72863286 129.38811970 148.66712989 -26.39433420 20673.09105017 5985.78226455 182.12969336 548.56962215 -884.89439572 148.07861521 Total moments (au): -0.00000000 0.73128596 -1.21204068 0.39773699 -81.58389568 -71.72821441 -73.34639844 3.04088105 8.11844187 -1.63789125 180.33174417 -25.07477533 -13.68663506 35.22743676 -97.20406329 23.65773359 -37.06926558 -3.71945543 6.36507969 -36.29497503 -23212.83091732 -2621.13828824 -451.12511447 748.50832762 1017.36786172 -221.01111069 -31.71249689 149.79068777 9.64683622 -3462.20460135 -2898.45483998 -606.95121280 -113.91469292 97.72811314 4.14535144 Traceless Quadrup. (au): -6.03105950 3.82462176 2.20643774 3.04088105 8.11844187 -1.63789125 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8587 Y= -3.0807 Z= 1.0109 Tot= 3.7373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.7331 YY= -96.4769 ZZ= -98.6534 XY= 4.0901 XZ= 10.9196 YZ= -2.2030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1120 YY= 5.1442 ZZ= 2.9677 XY= 4.0901 XZ= 10.9196 YZ= -2.2030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 128.3532 YYY= -17.8473 ZZZ= -9.7416 XYY= 25.0735 XXY= -69.1861 XXZ= 16.8387 XZZ= -26.3845 YZZ= -2.6474 YYZ= 4.5304 XYZ= -25.8334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8743.0652 YYYY= -987.2464 ZZZZ= -169.9154 XXXY= 281.9241 XXXZ= 383.1895 YYYX= -83.2434 YYYZ= -11.9444 ZZZX= 56.4184 ZZZY= 3.6335 XXYY= -1304.0323 XXZZ= -1091.6971 YYZZ= -228.6069 XXYZ= -42.9057 YYXZ= 36.8091 ZZXY= 1.5613 N-N= 1.175340481928D+03 E-N=-4.245173193269D+03 KE= 8.074185213524D+02 Entering OneElI... OneElI was handed 2147312859 working-precision words. Calculate electrostatic properties NBasis = 285 MinDer = 0 MaxDer = 0 NGrid = 32 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 22.27 Shift= 12.346215 4.971009 2.883561 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.75D+01 NSMCal= 4851 NSMKep= 3224 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= 85. PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs PRISM was handed 178827462 working-precision words and 3224 shell-pairs IPart= 0 NShTot= 9376 NBatch= 293 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 11 NShTot= 8032 NBatch= 251 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 8 NShTot= 8256 NBatch= 258 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 6 NShTot= 8480 NBatch= 265 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 9 NShTot= 8192 NBatch= 256 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 10 NShTot= 8096 NBatch= 253 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 5 NShTot= 8608 NBatch= 269 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 7 NShTot= 8352 NBatch= 261 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 2 NShTot= 8928 NBatch= 279 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 4 NShTot= 8800 NBatch= 275 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 1 NShTot= 9184 NBatch= 287 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 3 NShTot= 8864 NBatch= 277 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1021. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.210091 -0.093299 0.303391 2 Atom 1.198862 -1.695210 0.496349 3 Atom -0.680291 -0.499871 1.180162 4 Atom 0.121028 0.324233 -0.445261 5 Atom 0.147158 -0.104895 -0.042263 6 Atom 0.492268 0.035699 -0.527968 7 Atom 0.132358 0.083758 -0.216116 8 Atom -0.379792 -0.426204 0.805996 9 Atom 0.201551 0.021145 -0.222696 10 Atom 0.917418 -0.421712 -0.495707 11 Atom 0.065905 0.349076 -0.414982 12 Atom 0.177460 0.169673 -0.347133 13 Atom 0.094228 -0.085376 -0.008852 14 Atom -0.136330 -0.134055 0.270385 15 Atom 0.097321 -0.237040 0.139719 16 Atom 0.087302 -0.276722 0.189420 17 Atom 0.154116 -0.333150 0.179034 18 Atom 0.089050 0.119063 -0.208113 19 Atom 0.168858 -0.123821 -0.045037 20 Atom -0.017672 0.011970 0.005702 21 Atom 0.022092 0.005768 -0.027860 22 Atom -0.058026 0.061371 -0.003345 23 Atom 0.725471 0.858791 -1.584262 24 Atom 0.140101 0.080289 -0.220390 25 Atom -0.014538 0.019933 -0.005395 26 Atom 0.119035 -0.266614 0.147579 27 Atom 0.137093 0.094506 -0.231598 28 Atom 0.121573 -0.269599 0.148026 29 Atom 0.136176 0.094724 -0.230900 30 Atom 0.123078 -0.264873 0.141795 31 Atom 0.133567 0.091960 -0.225527 32 Atom 0.193091 0.127328 -0.320419 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.151178 0.063627 -0.173110 2 Atom 0.570653 0.884410 0.554100 3 Atom -0.065141 0.121680 -0.055550 4 Atom -0.030627 -0.026649 -0.000435 5 Atom 0.033994 -0.008040 -0.000796 6 Atom 0.676342 -0.032449 -0.027363 7 Atom -0.203618 -0.008046 0.007907 8 Atom -0.001115 0.018580 0.022054 9 Atom 0.140584 -0.019316 -0.001597 10 Atom 0.404922 -0.047023 -0.014322 11 Atom -0.039057 -0.017507 -0.003514 12 Atom -0.779272 -0.019352 0.031101 13 Atom -0.079962 0.072059 0.183862 14 Atom 0.317882 0.037032 -0.033970 15 Atom -0.129341 0.037593 -0.012478 16 Atom 0.177283 -0.003120 0.000387 17 Atom -0.082611 0.001438 0.006226 18 Atom -0.024186 -0.123921 -0.082097 19 Atom -0.085651 0.109004 0.266344 20 Atom -0.001735 0.011566 0.014105 21 Atom -0.010628 -0.003111 0.007614 22 Atom 0.150122 -0.196527 0.157251 23 Atom 1.027055 -0.857433 -0.152932 24 Atom 0.006011 0.038929 -0.142594 25 Atom 0.118032 -0.156977 0.131309 26 Atom -0.087891 -0.001645 -0.002645 27 Atom 0.016148 0.037195 -0.140967 28 Atom -0.086956 -0.004053 -0.003050 29 Atom 0.012316 0.028204 -0.143911 30 Atom -0.077389 -0.006864 0.001136 31 Atom 0.016684 0.025303 -0.136181 32 Atom 0.042857 0.033614 -0.193437 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.7066 3.394 1.211 1.132 0.9564 0.2871 -0.0532 3 N(14) Bbb -0.4836 2.322 0.829 0.775 -0.2844 0.9573 0.0528 Bcc 1.1902 -5.716 -2.040 -1.907 0.0661 -0.0353 0.9972 Baa -0.5293 2.542 0.907 0.848 -0.0014 0.0501 0.9987 6 N(14) Bbb -0.4497 2.160 0.771 0.720 -0.5837 0.8109 -0.0415 Bcc 0.9790 -4.702 -1.678 -1.568 0.8120 0.5830 -0.0281 Baa -0.4266 2.049 0.731 0.683 0.0311 0.9993 -0.0183 8 N(14) Bbb -0.3800 1.825 0.651 0.609 0.9994 -0.0313 -0.0151 Bcc 0.8067 -3.874 -1.382 -1.292 0.0156 0.0179 0.9997 Baa -0.5347 2.568 0.916 0.857 -0.2675 0.9630 0.0311 10 N(14) Bbb -0.4973 2.388 0.852 0.797 0.0393 -0.0214 0.9990 Bcc 1.0319 -4.956 -1.768 -1.653 0.9627 0.2685 -0.0322 Baa -0.6060 2.910 1.038 0.971 0.7044 0.7090 -0.0325 12 N(14) Bbb -0.3478 1.671 0.596 0.557 0.0424 0.0037 0.9991 Bcc 0.9538 -4.581 -1.635 -1.528 0.7085 -0.7052 -0.0274 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 1 18:47:42 2024, MaxMem= 2147483648 cpu: 2.4 elap: 0.2 FitSet: NAtFit= 32 NAtPot= 32 NAtFrz= 0 MDM= 36 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 8 1.40 3 7 1.50 4 6 1.50 5 6 1.50 6 7 1.50 7 6 1.50 8 7 1.50 9 6 1.50 10 7 1.50 11 6 1.50 12 7 1.50 13 1 1.20 14 1 1.20 15 6 1.50 16 1 1.20 17 1 1.20 18 1 1.20 19 1 1.20 20 6 1.50 21 6 1.50 22 6 1.50 23 8 1.40 24 1 1.20 25 1 1.20 26 1 1.20 27 1 1.20 28 1 1.20 29 1 1.20 30 1 1.20 31 1 1.20 32 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 4.664071 -0.392383 -0.036280 Atomic Center 2 is at 5.252202 -1.627600 -0.464423 Atomic Center 3 is at -1.339020 0.582861 0.154485 Atomic Center 4 is at 0.018783 0.996529 0.090770 Atomic Center 5 is at 1.155930 0.087329 0.051779 Atomic Center 6 is at 1.204477 -1.331420 0.061442 Atomic Center 7 is at 2.449309 -1.640370 0.026548 Atomic Center 8 is at 3.230293 -0.478485 -0.005359 Atomic Center 9 is at 2.370780 0.565212 0.010491 Atomic Center 10 is at 2.638878 1.915181 -0.005999 Atomic Center 11 is at 1.648173 2.726160 0.023696 Atomic Center 12 is at 0.288160 2.245760 0.077614 Atomic Center 13 is at 4.961115 0.433596 -0.698347 Atomic Center 14 is at -2.036582 1.282104 0.224970 Atomic Center 15 is at -1.721903 -0.817688 0.149528 Atomic Center 16 is at 2.831805 -2.630545 0.025645 Atomic Center 17 is at 1.831247 3.770970 0.010345 Atomic Center 18 is at 5.021195 -0.156350 0.976688 Atomic Center 19 is at 5.019625 -2.351643 0.168975 Atomic Center 20 is at -3.180635 -1.020947 0.625552 Atomic Center 21 is at -4.175096 -0.289017 -0.292246 Atomic Center 22 is at -5.595832 -0.529213 0.233386 Atomic Center 23 is at -6.533336 0.147314 -0.603127 Atomic Center 24 is at -1.614195 -1.210234 -0.872286 Atomic Center 25 is at -1.041397 -1.376503 0.805118 Atomic Center 26 is at -3.414682 -2.095159 0.615595 Atomic Center 27 is at -3.281890 -0.635744 1.648567 Atomic Center 28 is at -3.958730 0.787811 -0.287038 Atomic Center 29 is at -4.088637 -0.677335 -1.316428 Atomic Center 30 is at -5.809098 -1.607939 0.229067 Atomic Center 31 is at -5.674166 -0.145073 1.260813 Atomic Center 32 is at -6.457528 -0.196598 -1.525915 ESP Fit Center 33 is at 4.344789 -1.514542 1.709806 ESP Fit Center 34 is at 4.769108 1.544919 0.767355 ESP Fit Center 35 is at 6.558858 -0.809457 0.767355 ESP Fit Center 36 is at 6.723720 -0.392383 0.373410 ESP Fit Center 37 is at 6.681558 0.022222 0.373410 ESP Fit Center 38 is at 6.556801 0.419852 0.373410 ESP Fit Center 39 is at 6.354555 0.784229 0.373410 ESP Fit Center 40 is at 6.083101 1.100436 0.373410 ESP Fit Center 41 is at 6.764071 -0.392383 -0.036280 ESP Fit Center 42 is at 6.723720 0.017307 -0.036280 ESP Fit Center 43 is at 6.604218 0.411252 -0.036280 ESP Fit Center 44 is at 6.681558 0.022222 -0.445970 ESP Fit Center 45 is at 3.968102 -0.794200 -1.976427 ESP Fit Center 46 is at 4.254381 -0.392383 -2.095929 ESP Fit Center 47 is at 4.459226 -0.747184 -2.095929 ESP Fit Center 48 is at 4.664071 -0.392383 -2.136280 ESP Fit Center 49 is at 6.049405 -1.627600 1.326126 ESP Fit Center 50 is at 6.404261 -1.627600 1.121250 ESP Fit Center 51 is at 6.326465 -1.211428 1.121250 ESP Fit Center 52 is at 6.708765 -1.627600 0.847073 ESP Fit Center 53 is at 6.649764 -1.217239 0.847073 ESP Fit Center 54 is at 6.649764 -2.037961 0.847073 ESP Fit Center 55 is at 6.949611 -1.627600 0.515577 ESP Fit Center 56 is at 6.896284 -1.205471 0.515577 ESP Fit Center 57 is at 6.739653 -0.809867 0.515577 ESP Fit Center 58 is at 6.739653 -2.445333 0.515577 ESP Fit Center 59 is at 6.896284 -2.049729 0.515577 ESP Fit Center 60 is at 7.116272 -1.627600 0.141250 ESP Fit Center 61 is at 7.069536 -1.212805 0.141250 ESP Fit Center 62 is at 6.931671 -0.818810 0.141250 ESP Fit Center 63 is at 6.709591 -2.789829 0.141250 ESP Fit Center 64 is at 6.931671 -2.436390 0.141250 ESP Fit Center 65 is at 7.069536 -2.042395 0.141250 ESP Fit Center 66 is at 7.201465 -1.627600 -0.259547 ESP Fit Center 67 is at 7.155892 -1.208566 -0.259547 ESP Fit Center 68 is at 7.021305 -0.809126 -0.259547 ESP Fit Center 69 is at 6.803996 -0.447956 -0.259547 ESP Fit Center 70 is at 6.514128 -3.113254 -0.259547 ESP Fit Center 71 is at 6.803996 -2.807244 -0.259547 ESP Fit Center 72 is at 7.021305 -2.446074 -0.259547 ESP Fit Center 73 is at 7.155892 -2.046634 -0.259547 ESP Fit Center 74 is at 7.201465 -1.627600 -0.669299 ESP Fit Center 75 is at 7.155892 -1.208566 -0.669299 ESP Fit Center 76 is at 7.021305 -0.809126 -0.669299 ESP Fit Center 77 is at 6.803996 -0.447956 -0.669299 ESP Fit Center 78 is at 6.165253 -3.349797 -0.669299 ESP Fit Center 79 is at 6.514128 -3.113254 -0.669299 ESP Fit Center 80 is at 6.803996 -2.807244 -0.669299 ESP Fit Center 81 is at 7.021305 -2.446074 -0.669299 ESP Fit Center 82 is at 7.155892 -2.046634 -0.669299 ESP Fit Center 83 is at 7.116272 -1.627600 -1.070096 ESP Fit Center 84 is at 7.069536 -1.212805 -1.070096 ESP Fit Center 85 is at 6.931671 -0.818810 -1.070096 ESP Fit Center 86 is at 6.709591 -0.465371 -1.070096 ESP Fit Center 87 is at 4.089972 -3.084989 -1.070096 ESP Fit Center 88 is at 5.252202 -3.491671 -1.070096 ESP Fit Center 89 is at 5.666996 -3.444935 -1.070096 ESP Fit Center 90 is at 6.060992 -3.307070 -1.070096 ESP Fit Center 91 is at 6.414431 -3.084989 -1.070096 ESP Fit Center 92 is at 6.709591 -2.789829 -1.070096 ESP Fit Center 93 is at 6.931671 -2.436390 -1.070096 ESP Fit Center 94 is at 7.069536 -2.042395 -1.070096 ESP Fit Center 95 is at 6.949611 -1.627600 -1.444423 ESP Fit Center 96 is at 6.896284 -1.205471 -1.444423 ESP Fit Center 97 is at 6.739653 -0.809867 -1.444423 ESP Fit Center 98 is at 6.489560 -0.465643 -1.444423 ESP Fit Center 99 is at 3.878968 -2.625312 -1.444423 ESP Fit Center 100 is at 4.170232 -2.935477 -1.444423 ESP Fit Center 101 is at 4.529480 -3.163462 -1.444423 ESP Fit Center 102 is at 4.934139 -3.294944 -1.444423 ESP Fit Center 103 is at 5.358783 -3.321660 -1.444423 ESP Fit Center 104 is at 5.776730 -3.241933 -1.444423 ESP Fit Center 105 is at 6.161719 -3.060770 -1.444423 ESP Fit Center 106 is at 6.489560 -2.789557 -1.444423 ESP Fit Center 107 is at 6.739653 -2.445333 -1.444423 ESP Fit Center 108 is at 6.896284 -2.049729 -1.444423 ESP Fit Center 109 is at 6.708765 -1.627600 -1.775919 ESP Fit Center 110 is at 6.649764 -1.217239 -1.775919 ESP Fit Center 111 is at 6.477541 -0.840122 -1.775919 ESP Fit Center 112 is at 6.206048 -0.526802 -1.775919 ESP Fit Center 113 is at 3.795638 -1.627600 -1.775919 ESP Fit Center 114 is at 3.854639 -2.037961 -1.775919 ESP Fit Center 115 is at 4.026862 -2.415078 -1.775919 ESP Fit Center 116 is at 4.298355 -2.728397 -1.775919 ESP Fit Center 117 is at 4.647123 -2.952537 -1.775919 ESP Fit Center 118 is at 5.044911 -3.069338 -1.775919 ESP Fit Center 119 is at 5.459492 -3.069338 -1.775919 ESP Fit Center 120 is at 5.857280 -2.952537 -1.775919 ESP Fit Center 121 is at 6.206048 -2.728397 -1.775919 ESP Fit Center 122 is at 6.477541 -2.415078 -1.775919 ESP Fit Center 123 is at 6.649764 -2.037961 -1.775919 ESP Fit Center 124 is at 6.404261 -1.627600 -2.050096 ESP Fit Center 125 is at 6.326465 -1.211428 -2.050096 ESP Fit Center 126 is at 6.103584 -0.851463 -2.050096 ESP Fit Center 127 is at 5.765719 -0.596319 -2.050096 ESP Fit Center 128 is at 4.272701 -1.021119 -2.050096 ESP Fit Center 129 is at 4.119758 -1.415910 -2.050096 ESP Fit Center 130 is at 4.119758 -1.839290 -2.050096 ESP Fit Center 131 is at 4.272701 -2.234081 -2.050096 ESP Fit Center 132 is at 4.557931 -2.546963 -2.050096 ESP Fit Center 133 is at 4.936926 -2.735680 -2.050096 ESP Fit Center 134 is at 5.358500 -2.774745 -2.050096 ESP Fit Center 135 is at 5.765719 -2.658881 -2.050096 ESP Fit Center 136 is at 6.103584 -2.403737 -2.050096 ESP Fit Center 137 is at 6.326465 -2.043772 -2.050096 ESP Fit Center 138 is at 6.049405 -1.627600 -2.254972 ESP Fit Center 139 is at 5.942600 -1.228998 -2.254972 ESP Fit Center 140 is at 5.650803 -0.937201 -2.254972 ESP Fit Center 141 is at 5.252202 -0.830396 -2.254972 ESP Fit Center 142 is at 4.853600 -0.937201 -2.254972 ESP Fit Center 143 is at 4.561803 -1.228998 -2.254972 ESP Fit Center 144 is at 4.454998 -1.627600 -2.254972 ESP Fit Center 145 is at 4.561803 -2.026202 -2.254972 ESP Fit Center 146 is at 4.853600 -2.317999 -2.254972 ESP Fit Center 147 is at 5.252202 -2.424804 -2.254972 ESP Fit Center 148 is at 5.650803 -2.317999 -2.254972 ESP Fit Center 149 is at 5.942600 -2.026202 -2.254972 ESP Fit Center 150 is at 5.659708 -1.627600 -2.381592 ESP Fit Center 151 is at 5.455955 -1.274689 -2.381592 ESP Fit Center 152 is at 5.048448 -1.274689 -2.381592 ESP Fit Center 153 is at 4.844695 -1.627600 -2.381592 ESP Fit Center 154 is at 5.048448 -1.980511 -2.381592 ESP Fit Center 155 is at 5.455955 -1.980511 -2.381592 ESP Fit Center 156 is at 5.252202 -1.627600 -2.424423 ESP Fit Center 157 is at -1.339020 0.582861 2.254485 ESP Fit Center 158 is at -0.929330 0.582861 2.214134 ESP Fit Center 159 is at -1.134175 0.937662 2.214134 ESP Fit Center 160 is at -1.543865 0.937662 2.214134 ESP Fit Center 161 is at -1.748710 0.582861 2.214134 ESP Fit Center 162 is at -1.543865 0.228059 2.214134 ESP Fit Center 163 is at -1.134175 0.228059 2.214134 ESP Fit Center 164 is at -0.535385 0.582861 2.094632 ESP Fit Center 165 is at -0.643051 0.984678 2.094632 ESP Fit Center 166 is at -0.937202 1.278829 2.094632 ESP Fit Center 167 is at -1.339020 1.386496 2.094632 ESP Fit Center 168 is at -1.740838 1.278829 2.094632 ESP Fit Center 169 is at -2.034989 0.984678 2.094632 ESP Fit Center 170 is at -2.142655 0.582861 2.094632 ESP Fit Center 171 is at -0.937202 -0.113108 2.094632 ESP Fit Center 172 is at -0.643051 0.181043 2.094632 ESP Fit Center 173 is at -1.231371 1.744581 1.900571 ESP Fit Center 174 is at -1.658302 1.705020 1.900571 ESP Fit Center 175 is at -2.042112 1.513905 1.900571 ESP Fit Center 176 is at -2.330966 1.197048 1.900571 ESP Fit Center 177 is at -0.476820 -0.203138 1.900571 ESP Fit Center 178 is at -1.127693 2.052671 1.639409 ESP Fit Center 179 is at -1.550347 2.052671 1.639409 ESP Fit Center 180 is at -1.549487 2.316216 -1.012213 ESP Fit Center 181 is at -1.550347 2.052671 -1.330439 ESP Fit Center 182 is at -1.955880 1.933595 -1.330439 ESP Fit Center 183 is at -1.231371 1.744581 -1.591601 ESP Fit Center 184 is at -1.658302 1.705020 -1.591601 ESP Fit Center 185 is at -2.042112 1.513905 -1.591601 ESP Fit Center 186 is at -2.330966 1.197048 -1.591601 ESP Fit Center 187 is at -2.485852 0.797241 -1.591601 ESP Fit Center 188 is at -2.485852 0.368481 -1.591601 ESP Fit Center 189 is at -0.476820 -0.203138 -1.591601 ESP Fit Center 190 is at -0.937202 1.278829 -1.785662 ESP Fit Center 191 is at -1.339020 1.386496 -1.785662 ESP Fit Center 192 is at -1.740838 1.278829 -1.785662 ESP Fit Center 193 is at -2.034989 0.984678 -1.785662 ESP Fit Center 194 is at -2.142655 0.582861 -1.785662 ESP Fit Center 195 is at -2.034989 0.181043 -1.785662 ESP Fit Center 196 is at -0.643051 0.181043 -1.785662 ESP Fit Center 197 is at -0.929330 0.582861 -1.905164 ESP Fit Center 198 is at -1.134175 0.937662 -1.905164 ESP Fit Center 199 is at -1.543865 0.937662 -1.905164 ESP Fit Center 200 is at -1.748710 0.582861 -1.905164 ESP Fit Center 201 is at -1.543865 0.228059 -1.905164 ESP Fit Center 202 is at -1.134175 0.228059 -1.905164 ESP Fit Center 203 is at -1.339020 0.582861 -1.945515 ESP Fit Center 204 is at 0.018783 0.996529 2.190770 ESP Fit Center 205 is at 0.428473 0.996529 2.150419 ESP Fit Center 206 is at 0.223628 1.351330 2.150419 ESP Fit Center 207 is at -0.186062 1.351330 2.150419 ESP Fit Center 208 is at -0.390907 0.996529 2.150419 ESP Fit Center 209 is at -0.186062 0.641727 2.150419 ESP Fit Center 210 is at 0.223628 0.641727 2.150419 ESP Fit Center 211 is at 0.822418 0.996529 2.030917 ESP Fit Center 212 is at 0.714752 1.398346 2.030917 ESP Fit Center 213 is at -0.383035 1.692497 2.030917 ESP Fit Center 214 is at -0.677185 1.398346 2.030917 ESP Fit Center 215 is at -0.383035 0.300560 2.030917 ESP Fit Center 216 is at 0.018783 0.192894 2.030917 ESP Fit Center 217 is at 0.420601 0.300560 2.030917 ESP Fit Center 218 is at 1.106696 1.417989 1.836857 ESP Fit Center 219 is at -0.300499 -0.125631 1.836857 ESP Fit Center 220 is at -0.973163 1.610716 -1.655316 ESP Fit Center 221 is at -0.300499 -0.125631 -1.655316 ESP Fit Center 222 is at 0.822418 0.996529 -1.849377 ESP Fit Center 223 is at 0.714752 1.398346 -1.849377 ESP Fit Center 224 is at -0.383035 1.692497 -1.849377 ESP Fit Center 225 is at -0.677185 1.398346 -1.849377 ESP Fit Center 226 is at -0.784852 0.996529 -1.849377 ESP Fit Center 227 is at -0.677185 0.594711 -1.849377 ESP Fit Center 228 is at -0.383035 0.300560 -1.849377 ESP Fit Center 229 is at 0.018783 0.192894 -1.849377 ESP Fit Center 230 is at 0.428473 0.996529 -1.968879 ESP Fit Center 231 is at 0.223628 1.351330 -1.968879 ESP Fit Center 232 is at -0.186062 1.351330 -1.968879 ESP Fit Center 233 is at -0.390907 0.996529 -1.968879 ESP Fit Center 234 is at -0.186062 0.641727 -1.968879 ESP Fit Center 235 is at 0.223628 0.641727 -1.968879 ESP Fit Center 236 is at 0.018783 0.996529 -2.009230 ESP Fit Center 237 is at 1.155930 0.087329 2.151779 ESP Fit Center 238 is at 1.565620 0.087329 2.111429 ESP Fit Center 239 is at 1.360775 0.442130 2.111429 ESP Fit Center 240 is at 0.951085 0.442130 2.111429 ESP Fit Center 241 is at 0.746241 0.087329 2.111429 ESP Fit Center 242 is at 0.951085 -0.267473 2.111429 ESP Fit Center 243 is at 1.360775 -0.267473 2.111429 ESP Fit Center 244 is at 1.557748 0.783297 1.991926 ESP Fit Center 245 is at 1.155930 0.890964 1.991926 ESP Fit Center 246 is at 0.352295 0.087329 1.991926 ESP Fit Center 247 is at 0.459962 -0.314489 1.991926 ESP Fit Center 248 is at 0.754113 -0.608640 1.991926 ESP Fit Center 249 is at 1.851899 -0.314489 1.991926 ESP Fit Center 250 is at 1.263579 1.249049 1.797866 ESP Fit Center 251 is at 0.163984 -0.526858 1.797866 ESP Fit Center 252 is at 1.263579 1.249049 -1.694307 ESP Fit Center 253 is at 0.009098 -0.127052 -1.694307 ESP Fit Center 254 is at 0.163984 -0.526858 -1.694307 ESP Fit Center 255 is at 1.155930 0.890964 -1.888368 ESP Fit Center 256 is at 0.754113 0.783297 -1.888368 ESP Fit Center 257 is at 0.352295 0.087329 -1.888368 ESP Fit Center 258 is at 0.459962 -0.314489 -1.888368 ESP Fit Center 259 is at 0.754113 -0.608640 -1.888368 ESP Fit Center 260 is at 1.557748 -0.608640 -1.888368 ESP Fit Center 261 is at 1.851899 -0.314489 -1.888368 ESP Fit Center 262 is at 1.565620 0.087329 -2.007870 ESP Fit Center 263 is at 1.360775 0.442130 -2.007870 ESP Fit Center 264 is at 0.951085 0.442130 -2.007870 ESP Fit Center 265 is at 0.746241 0.087329 -2.007870 ESP Fit Center 266 is at 0.951085 -0.267473 -2.007870 ESP Fit Center 267 is at 1.360775 -0.267473 -2.007870 ESP Fit Center 268 is at 1.155930 0.087329 -2.048221 ESP Fit Center 269 is at 1.204477 -1.331420 2.161442 ESP Fit Center 270 is at 1.614167 -1.331420 2.121091 ESP Fit Center 271 is at 1.409322 -0.976619 2.121091 ESP Fit Center 272 is at 0.999632 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0.587617 -2.682155 1.546367 ESP Fit Center 292 is at 0.993150 -2.801230 1.546367 ESP Fit Center 293 is at 1.415804 -2.801230 1.546367 ESP Fit Center 294 is at 0.212587 -2.768421 1.228140 ESP Fit Center 295 is at 0.585306 -2.964039 1.228140 ESP Fit Center 296 is at 0.994010 -3.064776 1.228140 ESP Fit Center 297 is at 1.414944 -3.064776 1.228140 ESP Fit Center 298 is at 0.115692 -2.937259 0.865078 ESP Fit Center 299 is at 0.486355 -3.133772 0.865078 ESP Fit Center 300 is at 0.890596 -3.246009 0.865078 ESP Fit Center 301 is at 1.309514 -3.268722 0.865078 ESP Fit Center 302 is at -0.056247 -2.960141 0.471132 ESP Fit Center 303 is at 0.297420 -3.180583 0.471132 ESP Fit Center 304 is at 0.688221 -3.325320 0.471132 ESP Fit Center 305 is at 1.100157 -3.388426 0.471132 ESP Fit Center 306 is at -0.280447 -2.816345 0.061442 ESP Fit Center 307 is at 0.037780 -3.077507 0.061442 ESP Fit Center 308 is at 0.400842 -3.271567 0.061442 ESP Fit Center 309 is at 0.794787 -3.391070 0.061442 ESP Fit Center 310 is at 1.204477 -3.431420 0.061442 ESP Fit Center 311 is at -0.358298 -2.673019 -0.348247 ESP Fit Center 312 is at -0.056247 -2.960141 -0.348247 ESP Fit Center 313 is at 0.297420 -3.180583 -0.348247 ESP Fit Center 314 is at 0.688221 -3.325320 -0.348247 ESP Fit Center 315 is at 1.100157 -3.388426 -0.348247 ESP Fit Center 316 is at -0.204061 -2.665658 -0.742193 ESP Fit Center 317 is at 0.115692 -2.937259 -0.742193 ESP Fit Center 318 is at 0.486355 -3.133772 -0.742193 ESP Fit Center 319 is at 0.890596 -3.246009 -0.742193 ESP Fit Center 320 is at 1.309514 -3.268722 -0.742193 ESP Fit Center 321 is at -0.102487 -2.489290 -1.105255 ESP Fit Center 322 is at 0.212587 -2.768421 -1.105255 ESP Fit Center 323 is at 0.585306 -2.964039 -1.105255 ESP Fit Center 324 is at 0.994010 -3.064776 -1.105255 ESP Fit Center 325 is at -0.044721 -2.134231 -1.423482 ESP Fit Center 326 is at 0.232058 -2.453651 -1.423482 ESP Fit Center 327 is at 0.587617 -2.682155 -1.423482 ESP Fit Center 328 is at 0.993150 -2.801230 -1.423482 ESP Fit Center 329 is at 1.415804 -2.801230 -1.423482 ESP Fit Center 330 is at 0.212531 -0.717233 -1.684644 ESP Fit Center 331 is at 0.057645 -1.117040 -1.684644 ESP Fit Center 332 is at 0.057645 -1.545801 -1.684644 ESP Fit Center 333 is at 0.212531 -1.945608 -1.684644 ESP Fit Center 334 is at 0.501385 -2.262465 -1.684644 ESP Fit Center 335 is at 0.885195 -2.453580 -1.684644 ESP Fit Center 336 is at 1.312126 -2.493141 -1.684644 ESP Fit Center 337 is at 1.900446 -0.929603 -1.878705 ESP Fit Center 338 is at 1.606295 -0.635452 -1.878705 ESP Fit Center 339 is at 0.508508 -0.929603 -1.878705 ESP Fit Center 340 is at 0.400842 -1.331420 -1.878705 ESP Fit Center 341 is at 0.508508 -1.733238 -1.878705 ESP Fit Center 342 is at 0.802659 -2.027389 -1.878705 ESP Fit Center 343 is at 1.204477 -2.135056 -1.878705 ESP Fit Center 344 is at 1.606295 -2.027389 -1.878705 ESP Fit Center 345 is at 1.614167 -1.331420 -1.998207 ESP Fit Center 346 is at 1.409322 -0.976619 -1.998207 ESP Fit Center 347 is at 0.999632 -0.976619 -1.998207 ESP Fit Center 348 is at 0.794787 -1.331420 -1.998207 ESP Fit Center 349 is at 0.999632 -1.686222 -1.998207 ESP Fit Center 350 is at 1.409322 -1.686222 -1.998207 ESP Fit Center 351 is at 1.204477 -1.331420 -2.038558 ESP Fit Center 352 is at 2.449309 -1.640370 2.126548 ESP Fit Center 353 is at 2.858999 -1.640370 2.086197 ESP Fit Center 354 is at 2.654154 -1.285568 2.086197 ESP Fit Center 355 is at 2.244465 -1.285568 2.086197 ESP Fit Center 356 is at 2.039620 -1.640370 2.086197 ESP Fit Center 357 is at 2.244465 -1.995171 2.086197 ESP Fit Center 358 is at 2.654154 -1.995171 2.086197 ESP Fit Center 359 is at 3.252945 -1.640370 1.966695 ESP Fit Center 360 is at 3.145278 -1.238552 1.966695 ESP Fit Center 361 is at 2.449309 -0.836735 1.966695 ESP Fit Center 362 is at 2.047492 -0.944401 1.966695 ESP Fit Center 363 is at 1.753341 -2.042187 1.966695 ESP Fit Center 364 is at 2.047492 -2.336338 1.966695 ESP Fit Center 365 is at 2.449309 -2.444005 1.966695 ESP Fit Center 366 is at 2.851127 -2.336338 1.966695 ESP Fit Center 367 is at 3.145278 -2.042187 1.966695 ESP Fit Center 368 is at 3.616007 -1.640370 1.772634 ESP Fit Center 369 is at 1.746217 -2.571414 1.772634 ESP Fit Center 370 is at 2.130027 -2.762529 1.772634 ESP Fit Center 371 is at 2.556959 -2.802090 1.772634 ESP Fit Center 372 is at 2.969351 -2.684755 1.772634 ESP Fit Center 373 is at 3.311509 -2.426369 1.772634 ESP Fit Center 374 is at 3.537222 -2.061830 1.772634 ESP Fit Center 375 is at 1.832450 -2.991104 1.511472 ESP Fit Center 376 is at 3.698507 -2.443180 1.511472 ESP Fit Center 377 is at 3.874084 -2.058721 1.511472 ESP Fit Center 378 is at 1.457419 -3.077371 -1.140150 ESP Fit Center 379 is at 1.476891 -2.762601 -1.458376 ESP Fit Center 380 is at 1.832450 -2.991104 -1.458376 ESP Fit Center 381 is at 3.698507 -2.443180 -1.458376 ESP Fit Center 382 is at 3.616007 -1.640370 -1.719538 ESP Fit Center 383 is at 1.746217 -2.571414 -1.719538 ESP Fit Center 384 is at 2.130027 -2.762529 -1.719538 ESP Fit Center 385 is at 2.556959 -2.802090 -1.719538 ESP Fit Center 386 is at 2.969351 -2.684755 -1.719538 ESP Fit Center 387 is at 3.311509 -2.426369 -1.719538 ESP Fit Center 388 is at 3.537222 -2.061830 -1.719538 ESP Fit Center 389 is at 3.252945 -1.640370 -1.913599 ESP Fit Center 390 is at 2.047492 -0.944401 -1.913599 ESP Fit Center 391 is at 1.753341 -2.042187 -1.913599 ESP Fit Center 392 is at 2.047492 -2.336338 -1.913599 ESP Fit Center 393 is at 2.449309 -2.444005 -1.913599 ESP Fit Center 394 is at 2.851127 -2.336338 -1.913599 ESP Fit Center 395 is at 3.145278 -2.042187 -1.913599 ESP Fit Center 396 is at 2.858999 -1.640370 -2.033101 ESP Fit Center 397 is at 2.654154 -1.285568 -2.033101 ESP Fit Center 398 is at 2.244465 -1.285568 -2.033101 ESP Fit Center 399 is at 2.039620 -1.640370 -2.033101 ESP Fit Center 400 is at 2.244465 -1.995171 -2.033101 ESP Fit Center 401 is at 2.654154 -1.995171 -2.033101 ESP Fit Center 402 is at 2.449309 -1.640370 -2.073452 ESP Fit Center 403 is at 3.230293 -0.478485 2.094641 ESP Fit Center 404 is at 3.639982 -0.478485 2.054290 ESP Fit Center 405 is at 3.435137 -0.123683 2.054290 ESP Fit Center 406 is at 3.025448 -0.123683 2.054290 ESP Fit Center 407 is at 2.820603 -0.478485 2.054290 ESP Fit Center 408 is at 3.025448 -0.833287 2.054290 ESP Fit Center 409 is at 3.435137 -0.833287 2.054290 ESP Fit Center 410 is at 3.632110 0.217483 1.934788 ESP Fit Center 411 is at 3.230293 0.325150 1.934788 ESP Fit Center 412 is at 2.426657 -0.478485 1.934788 ESP Fit Center 413 is at 3.632110 -1.174454 1.934788 ESP Fit Center 414 is at 3.750334 -1.522870 1.740727 ESP Fit Center 415 is at 3.750334 -1.522870 -1.751445 ESP Fit Center 416 is at 3.632110 0.217483 -1.945506 ESP Fit Center 417 is at 3.230293 0.325150 -1.945506 ESP Fit Center 418 is at 2.426657 -0.478485 -1.945506 ESP Fit Center 419 is at 2.534324 -0.880303 -1.945506 ESP Fit Center 420 is at 3.230293 -1.282120 -1.945506 ESP Fit Center 421 is at 3.632110 -1.174454 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0.967029 1.950638 ESP Fit Center 441 is at 2.370780 -0.238424 1.950638 ESP Fit Center 442 is at 3.458693 0.986671 1.756577 ESP Fit Center 443 is at 3.795555 0.983563 1.495416 ESP Fit Center 444 is at 3.458693 0.986671 -1.735595 ESP Fit Center 445 is at 1.378834 1.179399 -1.735595 ESP Fit Center 446 is at 3.174416 0.565212 -1.929656 ESP Fit Center 447 is at 3.066749 0.967029 -1.929656 ESP Fit Center 448 is at 1.968963 1.261180 -1.929656 ESP Fit Center 449 is at 1.674812 0.967029 -1.929656 ESP Fit Center 450 is at 1.968963 -0.130757 -1.929656 ESP Fit Center 451 is at 2.370780 -0.238424 -1.929656 ESP Fit Center 452 is at 2.780470 0.565212 -2.049158 ESP Fit Center 453 is at 2.575625 0.920013 -2.049158 ESP Fit Center 454 is at 2.165936 0.920013 -2.049158 ESP Fit Center 455 is at 1.961091 0.565212 -2.049158 ESP Fit Center 456 is at 2.165936 0.210410 -2.049158 ESP Fit Center 457 is at 2.575625 0.210410 -2.049158 ESP Fit Center 458 is at 2.370780 0.565212 -2.089509 ESP Fit Center 459 is at 2.638878 1.915181 2.094001 ESP Fit Center 460 is at 3.048568 1.915181 2.053651 ESP Fit Center 461 is at 2.843723 2.269983 2.053651 ESP Fit Center 462 is at 2.434033 2.269983 2.053651 ESP Fit Center 463 is at 2.229189 1.915181 2.053651 ESP Fit Center 464 is at 2.434033 1.560379 2.053651 ESP Fit Center 465 is at 2.843723 1.560379 2.053651 ESP Fit Center 466 is at 3.442513 1.915181 1.934149 ESP Fit Center 467 is at 3.334847 2.316999 1.934149 ESP Fit Center 468 is at 3.040696 2.611150 1.934149 ESP Fit Center 469 is at 2.638878 2.718816 1.934149 ESP Fit Center 470 is at 1.942910 1.513364 1.934149 ESP Fit Center 471 is at 3.040696 1.219213 1.934149 ESP Fit Center 472 is at 3.334847 1.513364 1.934149 ESP Fit Center 473 is at 3.805576 1.915181 1.740088 ESP Fit Center 474 is at 3.726791 2.336641 1.740088 ESP Fit Center 475 is at 3.501078 2.701180 1.740088 ESP Fit Center 476 is at 3.158920 2.959566 1.740088 ESP Fit Center 477 is at 3.501078 1.129182 1.740088 ESP Fit Center 478 is at 3.726791 1.493721 1.740088 ESP Fit Center 479 is at 4.123802 1.915181 1.478926 ESP Fit Center 480 is at 4.063653 2.333533 1.478926 ESP Fit Center 481 is at 3.888076 2.717992 1.478926 ESP Fit Center 482 is at 3.611297 3.037412 1.478926 ESP Fit Center 483 is at 3.255738 3.265916 1.478926 ESP Fit Center 484 is at 3.888076 1.112370 1.478926 ESP Fit Center 485 is at 4.063653 1.496830 1.478926 ESP Fit Center 486 is at 4.384964 1.915181 1.160699 ESP Fit Center 487 is at 4.334226 2.333047 1.160699 ESP Fit Center 488 is at 4.184961 2.726628 1.160699 ESP Fit Center 489 is at 3.945842 3.073050 1.160699 ESP Fit Center 490 is at 3.630768 3.352182 1.160699 ESP Fit Center 491 is at 3.258049 3.547800 1.160699 ESP Fit Center 492 is at 4.334226 1.497315 1.160699 ESP Fit Center 493 is at 4.579025 1.915181 0.797637 ESP Fit Center 494 is at 4.533666 2.332255 0.797637 ESP Fit Center 495 is at 4.399708 2.729828 0.797637 ESP Fit Center 496 is at 4.183416 3.089308 0.797637 ESP Fit Center 497 is at 3.894903 3.393888 0.797637 ESP Fit Center 498 is at 3.547659 3.629324 0.797637 ESP Fit Center 499 is at 4.698527 1.915181 0.403691 ESP Fit Center 500 is at 4.656366 2.329785 0.403691 ESP Fit Center 501 is at 4.531609 2.727416 0.403691 ESP Fit Center 502 is at 4.329363 3.091793 0.403691 ESP Fit Center 503 is at 4.057908 3.408000 0.403691 ESP Fit Center 504 is at 3.728358 3.663091 0.403691 ESP Fit Center 505 is at 4.698527 2.324871 -0.005999 ESP Fit Center 506 is at 4.579025 2.718816 -0.005999 ESP Fit Center 507 is at 4.384964 3.081879 -0.005999 ESP Fit Center 508 is at 4.123802 3.400105 -0.005999 ESP Fit Center 509 is at 3.805576 3.661267 -0.005999 ESP Fit Center 510 is at 4.656366 2.329785 -0.415688 ESP Fit Center 511 is at 4.531609 2.727416 -0.415688 ESP Fit Center 512 is at 4.329363 3.091793 -0.415688 ESP Fit Center 513 is at 4.057908 3.408000 -0.415688 ESP Fit Center 514 is at 3.728358 3.663091 -0.415688 ESP Fit Center 515 is at 4.533666 2.332255 -0.809634 ESP Fit Center 516 is at 4.399708 2.729828 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1.129182 -1.752085 ESP Fit Center 536 is at 3.726791 1.493721 -1.752085 ESP Fit Center 537 is at 3.442513 1.915181 -1.946146 ESP Fit Center 538 is at 3.334847 2.316999 -1.946146 ESP Fit Center 539 is at 3.040696 2.611150 -1.946146 ESP Fit Center 540 is at 2.638878 2.718816 -1.946146 ESP Fit Center 541 is at 1.835243 1.915181 -1.946146 ESP Fit Center 542 is at 1.942910 1.513364 -1.946146 ESP Fit Center 543 is at 3.040696 1.219213 -1.946146 ESP Fit Center 544 is at 3.334847 1.513364 -1.946146 ESP Fit Center 545 is at 3.048568 1.915181 -2.065648 ESP Fit Center 546 is at 2.843723 2.269983 -2.065648 ESP Fit Center 547 is at 2.434033 2.269983 -2.065648 ESP Fit Center 548 is at 2.229189 1.915181 -2.065648 ESP Fit Center 549 is at 2.434033 1.560379 -2.065648 ESP Fit Center 550 is at 2.843723 1.560379 -2.065648 ESP Fit Center 551 is at 2.638878 1.915181 -2.105999 ESP Fit Center 552 is at 1.648173 2.726160 2.123696 ESP Fit Center 553 is at 2.057862 2.726160 2.083345 ESP Fit Center 554 is at 1.853017 3.080962 2.083345 ESP Fit Center 555 is at 1.443328 3.080962 2.083345 ESP Fit Center 556 is at 1.238483 2.726160 2.083345 ESP Fit Center 557 is at 1.443328 2.371358 2.083345 ESP Fit Center 558 is at 1.853017 2.371358 2.083345 ESP Fit Center 559 is at 2.451808 2.726160 1.963843 ESP Fit Center 560 is at 2.344141 3.127978 1.963843 ESP Fit Center 561 is at 2.049990 3.422128 1.963843 ESP Fit Center 562 is at 1.648173 3.529795 1.963843 ESP Fit Center 563 is at 1.246355 3.422128 1.963843 ESP Fit Center 564 is at 0.952204 3.127978 1.963843 ESP Fit Center 565 is at 1.246355 2.030191 1.963843 ESP Fit Center 566 is at 1.648173 1.922525 1.963843 ESP Fit Center 567 is at 2.736086 3.147620 1.769782 ESP Fit Center 568 is at 2.510372 3.512159 1.769782 ESP Fit Center 569 is at 2.168214 3.770545 1.769782 ESP Fit Center 570 is at 1.755822 3.887880 1.769782 ESP Fit Center 571 is at 1.328891 3.848319 1.769782 ESP Fit Center 572 is at 0.945080 3.657205 1.769782 ESP Fit Center 573 is at 2.897370 3.528971 1.508620 ESP Fit Center 574 is at 2.620591 3.848391 1.508620 ESP Fit Center 575 is at 1.031313 4.076895 1.508620 ESP Fit Center 576 is at 0.675754 3.848391 1.508620 ESP Fit Center 577 is at 0.656283 4.163161 1.190393 ESP Fit Center 578 is at 0.656283 4.163161 -1.143002 ESP Fit Center 579 is at 2.897370 3.528971 -1.461229 ESP Fit Center 580 is at 1.031313 4.076895 -1.461229 ESP Fit Center 581 is at 0.675754 3.848391 -1.461229 ESP Fit Center 582 is at 2.736086 3.147620 -1.722391 ESP Fit Center 583 is at 2.510372 3.512159 -1.722391 ESP Fit Center 584 is at 2.168214 3.770545 -1.722391 ESP Fit Center 585 is at 1.755822 3.887880 -1.722391 ESP Fit Center 586 is at 1.328891 3.848319 -1.722391 ESP Fit Center 587 is at 0.945080 3.657205 -1.722391 ESP Fit Center 588 is at 0.656226 3.340347 -1.722391 ESP Fit Center 589 is at 1.328891 1.604000 -1.722391 ESP Fit Center 590 is at 2.344141 3.127978 -1.916451 ESP Fit Center 591 is at 2.049990 3.422128 -1.916451 ESP Fit Center 592 is at 1.648173 3.529795 -1.916451 ESP Fit Center 593 is at 1.246355 3.422128 -1.916451 ESP Fit Center 594 is at 0.952204 3.127978 -1.916451 ESP Fit Center 595 is at 0.844537 2.726160 -1.916451 ESP Fit Center 596 is at 0.952204 2.324342 -1.916451 ESP Fit Center 597 is at 1.246355 2.030191 -1.916451 ESP Fit Center 598 is at 1.648173 1.922525 -1.916451 ESP Fit Center 599 is at 2.057862 2.726160 -2.035954 ESP Fit Center 600 is at 1.853017 3.080962 -2.035954 ESP Fit Center 601 is at 1.443328 3.080962 -2.035954 ESP Fit Center 602 is at 1.238483 2.726160 -2.035954 ESP Fit Center 603 is at 1.443328 2.371358 -2.035954 ESP Fit Center 604 is at 1.853017 2.371358 -2.035954 ESP Fit Center 605 is at 1.648173 2.726160 -2.076304 ESP Fit Center 606 is at 0.288160 2.245760 2.177614 ESP Fit Center 607 is at 0.697850 2.245760 2.137263 ESP Fit Center 608 is at 0.493005 2.600561 2.137263 ESP Fit Center 609 is at 0.083315 2.600561 2.137263 ESP Fit Center 610 is at -0.121530 2.245760 2.137263 ESP Fit Center 611 is at 0.083315 1.890958 2.137263 ESP Fit Center 612 is at 0.493005 1.890958 2.137263 ESP Fit Center 613 is at 1.091795 2.245760 2.017761 ESP Fit Center 614 is at 0.984128 2.647577 2.017761 ESP Fit Center 615 is at 0.689977 2.941728 2.017761 ESP Fit Center 616 is at 0.288160 3.049395 2.017761 ESP Fit Center 617 is at -0.113658 2.941728 2.017761 ESP Fit Center 618 is at -0.407809 2.647577 2.017761 ESP Fit Center 619 is at -0.515475 2.245760 2.017761 ESP Fit Center 620 is at -0.407809 1.843942 2.017761 ESP Fit Center 621 is at 0.689977 1.549791 2.017761 ESP Fit Center 622 is at 0.984128 1.843942 2.017761 ESP Fit Center 623 is at 0.395809 3.407480 1.823700 ESP Fit Center 624 is at -0.031122 3.367919 1.823700 ESP Fit Center 625 is at -0.414932 3.176804 1.823700 ESP Fit Center 626 is at -0.703786 2.859947 1.823700 ESP Fit Center 627 is at -0.858672 2.460140 1.823700 ESP Fit Center 628 is at -0.858672 2.031380 1.823700 ESP Fit Center 629 is at 1.150360 1.459761 1.823700 ESP Fit Center 630 is at 0.499487 3.715570 1.562538 ESP Fit Center 631 is at 0.076833 3.715570 1.562538 ESP Fit Center 632 is at -0.328700 3.596494 1.562538 ESP Fit Center 633 is at -0.684259 3.367991 1.562538 ESP Fit Center 634 is at -0.961038 3.048570 1.562538 ESP Fit Center 635 is at -1.136614 2.664111 1.562538 ESP Fit Center 636 is at -1.196764 2.245760 1.562538 ESP Fit Center 637 is at 0.077692 3.979115 1.244312 ESP Fit Center 638 is at -0.331011 3.878379 1.244312 ESP Fit Center 639 is at -0.703730 3.682761 1.244312 ESP Fit Center 640 is at -1.018804 3.403629 1.244312 ESP Fit Center 641 is at -1.257923 3.057206 1.244312 ESP Fit Center 642 is at -1.407188 2.663626 1.244312 ESP Fit Center 643 is at 0.393197 4.183061 0.881249 ESP Fit Center 644 is at -0.025721 4.160348 0.881249 ESP Fit Center 645 is at -0.429963 4.048111 0.881249 ESP Fit Center 646 is at -0.800626 3.851598 0.881249 ESP Fit Center 647 is at -1.120378 3.579998 0.881249 ESP Fit Center 648 is at -1.374269 3.246010 0.881249 ESP Fit Center 649 is at -1.550427 2.865252 0.881249 ESP Fit Center 650 is at 0.183840 4.302765 0.487304 ESP Fit Center 651 is at -0.228096 4.239659 0.487304 ESP Fit Center 652 is at -0.618898 4.094922 0.487304 ESP Fit Center 653 is at -0.972564 3.874480 0.487304 ESP Fit Center 654 is at -1.274616 3.587359 0.487304 ESP Fit Center 655 is at -1.512687 3.245312 0.487304 ESP Fit Center 656 is at -0.121530 4.305409 0.077614 ESP Fit Center 657 is at -0.515475 4.185907 0.077614 ESP Fit Center 658 is at -0.878538 3.991846 0.077614 ESP Fit Center 659 is at -1.196764 3.730684 0.077614 ESP Fit Center 660 is at -1.457926 3.412457 0.077614 ESP Fit Center 661 is at -1.651987 3.049395 0.077614 ESP Fit Center 662 is at 0.183840 4.302765 -0.332076 ESP Fit Center 663 is at -0.228096 4.239659 -0.332076 ESP Fit Center 664 is at -0.618898 4.094922 -0.332076 ESP Fit Center 665 is at -0.972564 3.874480 -0.332076 ESP Fit Center 666 is at -1.274616 3.587359 -0.332076 ESP Fit Center 667 is at -1.512687 3.245312 -0.332076 ESP Fit Center 668 is at -1.677032 2.862343 -0.332076 ESP Fit Center 669 is at -0.025721 4.160348 -0.726021 ESP Fit Center 670 is at -0.429963 4.048111 -0.726021 ESP Fit Center 671 is at -0.800626 3.851598 -0.726021 ESP Fit Center 672 is at -1.120378 3.579998 -0.726021 ESP Fit Center 673 is at -1.374269 3.246010 -0.726021 ESP Fit Center 674 is at -1.550427 2.865252 -0.726021 ESP Fit Center 675 is at 0.077692 3.979115 -1.089083 ESP Fit Center 676 is at -0.331011 3.878379 -1.089083 ESP Fit Center 677 is at -0.703730 3.682761 -1.089083 ESP Fit Center 678 is at -1.018804 3.403629 -1.089083 ESP Fit Center 679 is at -1.257923 3.057206 -1.089083 ESP Fit Center 680 is at -1.407188 2.663626 -1.089083 ESP Fit Center 681 is at 0.076833 3.715570 -1.407310 ESP Fit Center 682 is at -0.328700 3.596494 -1.407310 ESP Fit Center 683 is at -0.684259 3.367991 -1.407310 ESP Fit Center 684 is at -0.961038 3.048570 -1.407310 ESP Fit Center 685 is at -1.136614 2.664111 -1.407310 ESP Fit Center 686 is at -1.196764 2.245760 -1.407310 ESP Fit Center 687 is at 0.395809 3.407480 -1.668472 ESP Fit Center 688 is at -0.031122 3.367919 -1.668472 ESP Fit Center 689 is at -0.414932 3.176804 -1.668472 ESP Fit Center 690 is at -0.703786 2.859947 -1.668472 ESP Fit Center 691 is at -0.858672 2.460140 -1.668472 ESP Fit Center 692 is at -0.858672 2.031380 -1.668472 ESP Fit Center 693 is at 1.150360 1.459761 -1.668472 ESP Fit Center 694 is at 0.689977 2.941728 -1.862533 ESP Fit Center 695 is at 0.288160 3.049395 -1.862533 ESP Fit Center 696 is at -0.113658 2.941728 -1.862533 ESP Fit Center 697 is at -0.407809 2.647577 -1.862533 ESP Fit Center 698 is at -0.515475 2.245760 -1.862533 ESP Fit Center 699 is at -0.407809 1.843942 -1.862533 ESP Fit Center 700 is at 0.689977 1.549791 -1.862533 ESP Fit Center 701 is at 0.984128 1.843942 -1.862533 ESP Fit Center 702 is at 0.697850 2.245760 -1.982035 ESP Fit Center 703 is at 0.493005 2.600561 -1.982035 ESP Fit Center 704 is at 0.083315 2.600561 -1.982035 ESP Fit Center 705 is at -0.121530 2.245760 -1.982035 ESP Fit Center 706 is at 0.083315 1.890958 -1.982035 ESP Fit Center 707 is at 0.493005 1.890958 -1.982035 ESP Fit Center 708 is at 0.288160 2.245760 -2.022386 ESP Fit Center 709 is at 5.490626 1.496996 0.489592 ESP Fit Center 710 is at 5.070725 1.616468 0.489592 ESP Fit Center 711 is at 6.351400 0.862442 0.141653 ESP Fit Center 712 is at 6.163229 1.253183 0.141653 ESP Fit Center 713 is at 5.868245 1.571101 0.141653 ESP Fit Center 714 is at 5.492658 1.787946 0.141653 ESP Fit Center 715 is at 5.069842 1.884451 0.141653 ESP Fit Center 716 is at 6.583871 0.433596 -0.263531 ESP Fit Center 717 is at 6.528577 0.853596 -0.263531 ESP Fit Center 718 is at 6.366463 1.244974 -0.263531 ESP Fit Center 719 is at 6.108577 1.581058 -0.263531 ESP Fit Center 720 is at 5.772493 1.838944 -0.263531 ESP Fit Center 721 is at 5.381115 2.001058 -0.263531 ESP Fit Center 722 is at 4.961115 2.056352 -0.263531 ESP Fit Center 723 is at 6.641115 0.433596 -0.698347 ESP Fit Center 724 is at 6.588335 0.851395 -0.698347 ESP Fit Center 725 is at 6.433311 1.242943 -0.698347 ESP Fit Center 726 is at 6.185783 1.583635 -0.698347 ESP Fit Center 727 is at 5.861304 1.852067 -0.698347 ESP Fit Center 728 is at 5.480264 2.031371 -0.698347 ESP Fit Center 729 is at 5.066604 2.110281 -0.698347 ESP Fit Center 730 is at 4.646315 2.083839 -0.698347 ESP Fit Center 731 is at 6.583871 0.433596 -1.133163 ESP Fit Center 732 is at 6.528577 0.853596 -1.133163 ESP Fit Center 733 is at 6.366463 1.244974 -1.133163 ESP Fit Center 734 is at 6.108577 1.581058 -1.133163 ESP Fit Center 735 is at 5.772493 1.838944 -1.133163 ESP Fit Center 736 is at 5.381115 2.001058 -1.133163 ESP Fit Center 737 is at 4.961115 2.056352 -1.133163 ESP Fit Center 738 is at 4.541115 2.001058 -1.133163 ESP Fit Center 739 is at 6.528577 0.013596 -1.133163 ESP Fit Center 740 is at 6.416038 0.433596 -1.538347 ESP Fit Center 741 is at 6.351400 0.862442 -1.538347 ESP Fit Center 742 is at 6.163229 1.253183 -1.538347 ESP Fit Center 743 is at 5.868245 1.571101 -1.538347 ESP Fit Center 744 is at 5.492658 1.787946 -1.538347 ESP Fit Center 745 is at 5.069842 1.884451 -1.538347 ESP Fit Center 746 is at 4.637365 1.852041 -1.538347 ESP Fit Center 747 is at 4.233654 1.693596 -1.538347 ESP Fit Center 748 is at 6.351400 0.004750 -1.538347 ESP Fit Center 749 is at 6.149055 0.433596 -1.886287 ESP Fit Center 750 is at 6.068836 0.862730 -1.886287 ESP Fit Center 751 is at 5.839013 1.233906 -1.886287 ESP Fit Center 752 is at 5.490626 1.496996 -1.886287 ESP Fit Center 753 is at 5.070725 1.616468 -1.886287 ESP Fit Center 754 is at 4.636020 1.576187 -1.886287 ESP Fit Center 755 is at 4.245222 1.381592 -1.886287 ESP Fit Center 756 is at 3.951109 1.058966 -1.886287 ESP Fit Center 757 is at 3.793403 0.651880 -1.886287 ESP Fit Center 758 is at 5.839013 -0.366713 -1.886287 ESP Fit Center 759 is at 6.068836 0.004463 -1.886287 ESP Fit Center 760 is at 5.801115 0.433596 -2.153270 ESP Fit Center 761 is at 5.688577 0.853596 -2.153270 ESP Fit Center 762 is at 5.381115 1.161058 -2.153270 ESP Fit Center 763 is at 4.961115 1.273596 -2.153270 ESP Fit Center 764 is at 4.541115 1.161058 -2.153270 ESP Fit Center 765 is at 4.233654 0.853596 -2.153270 ESP Fit Center 766 is at 4.121115 0.433596 -2.153270 ESP Fit Center 767 is at 4.233654 0.013596 -2.153270 ESP Fit Center 768 is at 4.541115 -0.293865 -2.153270 ESP Fit Center 769 is at 4.961115 -0.406404 -2.153270 ESP Fit Center 770 is at 5.381115 -0.293865 -2.153270 ESP Fit Center 771 is at 5.688577 0.013596 -2.153270 ESP Fit Center 772 is at 5.395931 0.433596 -2.321103 ESP Fit Center 773 is at 5.178523 0.810158 -2.321103 ESP Fit Center 774 is at 4.743707 0.810158 -2.321103 ESP Fit Center 775 is at 4.526299 0.433596 -2.321103 ESP Fit Center 776 is at 4.743707 0.057035 -2.321103 ESP Fit Center 777 is at 5.178523 0.057035 -2.321103 ESP Fit Center 778 is at 4.961115 0.433596 -2.378347 ESP Fit Center 779 is at -2.253990 1.658666 1.847726 ESP Fit Center 780 is at -2.471398 1.282104 1.847726 ESP Fit Center 781 is at -1.616582 2.009565 1.679893 ESP Fit Center 782 is at -2.036582 2.122104 1.679893 ESP Fit Center 783 is at -2.456582 2.009565 1.679893 ESP Fit Center 784 is at -2.764043 1.702104 1.679893 ESP Fit Center 785 is at -2.876582 1.282104 1.679893 ESP Fit Center 786 is at -1.507072 2.345504 1.412910 ESP Fit Center 787 is at -1.926973 2.464976 1.412910 ESP Fit Center 788 is at -2.361677 2.424694 1.412910 ESP Fit Center 789 is at -2.752475 2.230100 1.412910 ESP Fit Center 790 is at -3.046588 1.907473 1.412910 ESP Fit Center 791 is at -3.204294 1.500387 1.412910 ESP Fit Center 792 is at -3.204294 1.063821 1.412910 ESP Fit Center 793 is at -1.927855 2.732958 1.064970 ESP Fit Center 794 is at -2.360333 2.700549 1.064970 ESP Fit Center 795 is at -2.764043 2.542104 1.064970 ESP Fit Center 796 is at -3.103116 2.271703 1.064970 ESP Fit Center 797 is at -3.347422 1.913371 1.064970 ESP Fit Center 798 is at -2.036582 2.904859 0.659786 ESP Fit Center 799 is at -2.456582 2.849565 0.659786 ESP Fit Center 800 is at -2.847960 2.687451 0.659786 ESP Fit Center 801 is at -3.184043 2.429565 0.659786 ESP Fit Center 802 is at -3.441929 2.093482 0.659786 ESP Fit Center 803 is at -1.931094 2.958789 0.224970 ESP Fit Center 804 is at -2.351383 2.932346 0.224970 ESP Fit Center 805 is at -2.751891 2.802213 0.224970 ESP Fit Center 806 is at -3.107454 2.576566 0.224970 ESP Fit Center 807 is at -2.036582 2.904859 -0.209846 ESP Fit Center 808 is at -2.456582 2.849565 -0.209846 ESP Fit Center 809 is at -2.847960 2.687451 -0.209846 ESP Fit Center 810 is at -3.184043 2.429565 -0.209846 ESP Fit Center 811 is at -1.927855 2.732958 -0.615030 ESP Fit Center 812 is at -2.360333 2.700549 -0.615030 ESP Fit Center 813 is at -2.764043 2.542104 -0.615030 ESP Fit Center 814 is at -3.103116 2.271703 -0.615030 ESP Fit Center 815 is at -1.926973 2.464976 -0.962969 ESP Fit Center 816 is at -2.361677 2.424694 -0.962969 ESP Fit Center 817 is at -2.752475 2.230100 -0.962969 ESP Fit Center 818 is at -2.036582 2.122104 -1.229952 ESP Fit Center 819 is at -2.456582 2.009565 -1.229952 ESP Fit Center 820 is at -2.764043 1.702104 -1.229952 ESP Fit Center 821 is at -1.721903 -0.817688 2.249528 ESP Fit Center 822 is at -1.517059 -0.462887 2.209177 ESP Fit Center 823 is at -1.826223 -2.874694 0.559218 ESP Fit Center 824 is at -1.721903 -2.917688 0.149528 ESP Fit Center 825 is at -1.826223 -2.874694 -0.260162 ESP Fit Center 826 is at -1.410015 -2.853586 -0.260162 ESP Fit Center 827 is at -1.006576 -2.749129 -0.260162 ESP Fit Center 828 is at -2.424996 0.113356 -1.596558 ESP Fit Center 829 is at 2.614397 -3.007106 1.648401 ESP Fit Center 830 is at 3.049213 -3.007106 1.648401 ESP Fit Center 831 is at 3.671805 -2.630545 1.480568 ESP Fit Center 832 is at 2.411805 -3.358006 1.480568 ESP Fit Center 833 is at 2.831805 -3.470545 1.480568 ESP Fit Center 834 is at 3.251805 -3.358006 1.480568 ESP Fit Center 835 is at 3.559266 -3.050545 1.480568 ESP Fit Center 836 is at 1.821798 -3.255914 1.213585 ESP Fit Center 837 is at 2.115911 -3.578541 1.213585 ESP Fit Center 838 is at 2.506710 -3.773135 1.213585 ESP Fit Center 839 is at 2.941414 -3.813417 1.213585 ESP Fit Center 840 is at 3.361315 -3.693944 1.213585 ESP Fit Center 841 is at 3.709703 -3.430854 1.213585 ESP Fit Center 842 is at 1.765271 -3.620144 0.865645 ESP Fit Center 843 is at 2.104343 -3.890545 0.865645 ESP Fit Center 844 is at 2.508054 -4.048989 0.865645 ESP Fit Center 845 is at 2.940531 -4.081399 0.865645 ESP Fit Center 846 is at 3.363348 -3.984894 0.865645 ESP Fit Center 847 is at 3.738934 -3.768049 0.865645 ESP Fit Center 848 is at 1.426457 -3.441922 0.460461 ESP Fit Center 849 is at 1.684343 -3.778006 0.460461 ESP Fit Center 850 is at 2.020427 -4.035892 0.460461 ESP Fit Center 851 is at 2.411805 -4.198006 0.460461 ESP Fit Center 852 is at 2.831805 -4.253300 0.460461 ESP Fit Center 853 is at 3.251805 -4.198006 0.460461 ESP Fit Center 854 is at 3.643182 -4.035892 0.460461 ESP Fit Center 855 is at 3.979266 -3.778006 0.460461 ESP Fit Center 856 is at 1.472656 -3.618024 0.025645 ESP Fit Center 857 is at 1.760932 -3.925007 0.025645 ESP Fit Center 858 is at 2.116496 -4.150654 0.025645 ESP Fit Center 859 is at 2.517004 -4.280787 0.025645 ESP Fit Center 860 is at 2.937293 -4.307230 0.025645 ESP Fit Center 861 is at 3.350953 -4.228320 0.025645 ESP Fit Center 862 is at 3.731994 -4.049016 0.025645 ESP Fit Center 863 is at 4.056472 -3.780584 0.025645 ESP Fit Center 864 is at 1.426457 -3.441922 -0.409171 ESP Fit Center 865 is at 1.684343 -3.778006 -0.409171 ESP Fit Center 866 is at 2.020427 -4.035892 -0.409171 ESP Fit Center 867 is at 2.411805 -4.198006 -0.409171 ESP Fit Center 868 is at 2.831805 -4.253300 -0.409171 ESP Fit Center 869 is at 3.251805 -4.198006 -0.409171 ESP Fit Center 870 is at 3.643182 -4.035892 -0.409171 ESP Fit Center 871 is at 3.979266 -3.778006 -0.409171 ESP Fit Center 872 is at 1.765271 -3.620144 -0.814355 ESP Fit Center 873 is at 2.104343 -3.890545 -0.814355 ESP Fit Center 874 is at 2.508054 -4.048989 -0.814355 ESP Fit Center 875 is at 2.940531 -4.081399 -0.814355 ESP Fit Center 876 is at 3.363348 -3.984894 -0.814355 ESP Fit Center 877 is at 3.738934 -3.768049 -0.814355 ESP Fit Center 878 is at 4.033918 -3.450132 -0.814355 ESP Fit Center 879 is at 1.821798 -3.255914 -1.162294 ESP Fit Center 880 is at 2.115911 -3.578541 -1.162294 ESP Fit Center 881 is at 2.506710 -3.773135 -1.162294 ESP Fit Center 882 is at 2.941414 -3.813417 -1.162294 ESP Fit Center 883 is at 3.361315 -3.693944 -1.162294 ESP Fit Center 884 is at 3.709703 -3.430854 -1.162294 ESP Fit Center 885 is at 3.939525 -3.059678 -1.162294 ESP Fit Center 886 is at 3.671805 -2.630545 -1.429277 ESP Fit Center 887 is at 2.411805 -3.358006 -1.429277 ESP Fit Center 888 is at 2.831805 -3.470545 -1.429277 ESP Fit Center 889 is at 3.251805 -3.358006 -1.429277 ESP Fit Center 890 is at 3.559266 -3.050545 -1.429277 ESP Fit Center 891 is at 2.614397 -3.007106 -1.597110 ESP Fit Center 892 is at 3.049213 -3.007106 -1.597110 ESP Fit Center 893 is at 2.048655 4.147532 1.633100 ESP Fit Center 894 is at 1.613839 4.147532 1.633100 ESP Fit Center 895 is at 2.558708 4.190970 1.465267 ESP Fit Center 896 is at 2.251247 4.498432 1.465267 ESP Fit Center 897 is at 1.831247 4.610970 1.465267 ESP Fit Center 898 is at 1.411247 4.498432 1.465267 ESP Fit Center 899 is at 1.103785 4.190970 1.465267 ESP Fit Center 900 is at 2.938967 4.200103 1.198284 ESP Fit Center 901 is at 2.709144 4.571280 1.198284 ESP Fit Center 902 is at 2.360757 4.834370 1.198284 ESP Fit Center 903 is at 1.940856 4.953842 1.198284 ESP Fit Center 904 is at 1.506152 4.913561 1.198284 ESP Fit Center 905 is at 1.115353 4.718966 1.198284 ESP Fit Center 906 is at 0.821240 4.396340 1.198284 ESP Fit Center 907 is at 3.286169 3.770970 0.850345 ESP Fit Center 908 is at 3.221531 4.199816 0.850345 ESP Fit Center 909 is at 3.033360 4.590557 0.850345 ESP Fit Center 910 is at 2.738376 4.908475 0.850345 ESP Fit Center 911 is at 2.362790 5.125320 0.850345 ESP Fit Center 912 is at 1.939973 5.221825 0.850345 ESP Fit Center 913 is at 1.507496 5.189415 0.850345 ESP Fit Center 914 is at 1.103785 5.030970 0.850345 ESP Fit Center 915 is at 0.764713 4.760569 0.850345 ESP Fit Center 916 is at 0.520407 4.402238 0.850345 ESP Fit Center 917 is at 3.398708 4.190970 0.445161 ESP Fit Center 918 is at 3.236594 4.582348 0.445161 ESP Fit Center 919 is at 2.978708 4.918432 0.445161 ESP Fit Center 920 is at 2.642624 5.176318 0.445161 ESP Fit Center 921 is at 2.251247 5.338432 0.445161 ESP Fit Center 922 is at 1.831247 5.393726 0.445161 ESP Fit Center 923 is at 1.411247 5.338432 0.445161 ESP Fit Center 924 is at 1.019869 5.176318 0.445161 ESP Fit Center 925 is at 0.683785 4.918432 0.445161 ESP Fit Center 926 is at 0.425899 4.582348 0.445161 ESP Fit Center 927 is at 3.458466 4.188769 0.010345 ESP Fit Center 928 is at 3.303442 4.580316 0.010345 ESP Fit Center 929 is at 3.055914 4.921009 0.010345 ESP Fit Center 930 is at 2.731436 5.189441 0.010345 ESP Fit Center 931 is at 2.350395 5.368745 0.010345 ESP Fit Center 932 is at 1.936735 5.447655 0.010345 ESP Fit Center 933 is at 1.516446 5.421213 0.010345 ESP Fit Center 934 is at 1.115937 5.291080 0.010345 ESP Fit Center 935 is at 0.760374 5.065432 0.010345 ESP Fit Center 936 is at 0.472098 4.758449 0.010345 ESP Fit Center 937 is at 0.269222 4.389419 0.010345 ESP Fit Center 938 is at 3.398708 4.190970 -0.424471 ESP Fit Center 939 is at 3.236594 4.582348 -0.424471 ESP Fit Center 940 is at 2.978708 4.918432 -0.424471 ESP Fit Center 941 is at 2.642624 5.176318 -0.424471 ESP Fit Center 942 is at 2.251247 5.338432 -0.424471 ESP Fit Center 943 is at 1.831247 5.393726 -0.424471 ESP Fit Center 944 is at 1.411247 5.338432 -0.424471 ESP Fit Center 945 is at 1.019869 5.176318 -0.424471 ESP Fit Center 946 is at 0.683785 4.918432 -0.424471 ESP Fit Center 947 is at 0.425899 4.582348 -0.424471 ESP Fit Center 948 is at 3.286169 3.770970 -0.829655 ESP Fit Center 949 is at 3.221531 4.199816 -0.829655 ESP Fit Center 950 is at 3.033360 4.590557 -0.829655 ESP Fit Center 951 is at 2.738376 4.908475 -0.829655 ESP Fit Center 952 is at 2.362790 5.125320 -0.829655 ESP Fit Center 953 is at 1.939973 5.221825 -0.829655 ESP Fit Center 954 is at 1.507496 5.189415 -0.829655 ESP Fit Center 955 is at 1.103785 5.030970 -0.829655 ESP Fit Center 956 is at 0.764713 4.760569 -0.829655 ESP Fit Center 957 is at 0.520407 4.402238 -0.829655 ESP Fit Center 958 is at 3.019186 3.770970 -1.177595 ESP Fit Center 959 is at 2.938967 4.200103 -1.177595 ESP Fit Center 960 is at 2.709144 4.571280 -1.177595 ESP Fit Center 961 is at 2.360757 4.834370 -1.177595 ESP Fit Center 962 is at 1.940856 4.953842 -1.177595 ESP Fit Center 963 is at 1.506152 4.913561 -1.177595 ESP Fit Center 964 is at 1.115353 4.718966 -1.177595 ESP Fit Center 965 is at 0.821240 4.396340 -1.177595 ESP Fit Center 966 is at 2.558708 4.190970 -1.444578 ESP Fit Center 967 is at 2.251247 4.498432 -1.444578 ESP Fit Center 968 is at 1.831247 4.610970 -1.444578 ESP Fit Center 969 is at 1.411247 4.498432 -1.444578 ESP Fit Center 970 is at 1.103785 4.190970 -1.444578 ESP Fit Center 971 is at 2.048655 4.147532 -1.612411 ESP Fit Center 972 is at 1.613839 4.147532 -1.612411 ESP Fit Center 973 is at 5.021195 -0.156350 2.656688 ESP Fit Center 974 is at 5.456011 -0.156350 2.599443 ESP Fit Center 975 is at 5.238603 0.220211 2.599443 ESP Fit Center 976 is at 4.803787 0.220211 2.599443 ESP Fit Center 977 is at 4.586379 -0.156350 2.599443 ESP Fit Center 978 is at 4.803787 -0.532912 2.599443 ESP Fit Center 979 is at 5.238603 -0.532912 2.599443 ESP Fit Center 980 is at 5.861195 -0.156350 2.431610 ESP Fit Center 981 is at 5.748656 0.263650 2.431610 ESP Fit Center 982 is at 5.441195 0.571111 2.431610 ESP Fit Center 983 is at 5.021195 0.683650 2.431610 ESP Fit Center 984 is at 4.601195 0.571111 2.431610 ESP Fit Center 985 is at 4.293734 0.263650 2.431610 ESP Fit Center 986 is at 4.181195 -0.156350 2.431610 ESP Fit Center 987 is at 4.293734 -0.576350 2.431610 ESP Fit Center 988 is at 4.601195 -0.883812 2.431610 ESP Fit Center 989 is at 5.021195 -0.996350 2.431610 ESP Fit Center 990 is at 5.441195 -0.883812 2.431610 ESP Fit Center 991 is at 5.748656 -0.576350 2.431610 ESP Fit Center 992 is at 6.209134 -0.156350 2.164627 ESP Fit Center 993 is at 6.128916 0.272783 2.164627 ESP Fit Center 994 is at 5.899093 0.643959 2.164627 ESP Fit Center 995 is at 5.550705 0.907049 2.164627 ESP Fit Center 996 is at 5.130804 1.026521 2.164627 ESP Fit Center 997 is at 4.696100 0.986240 2.164627 ESP Fit Center 998 is at 4.305302 0.791646 2.164627 ESP Fit Center 999 is at 4.011189 0.469019 2.164627 ESP Fit Center 1000 is at 3.853483 0.061933 2.164627 ESP Fit Center 1001 is at 3.853483 -0.374634 2.164627 ESP Fit Center 1002 is at 4.011189 -0.781720 2.164627 ESP Fit Center 1003 is at 4.305302 -1.104347 2.164627 ESP Fit Center 1004 is at 4.696100 -1.298941 2.164627 ESP Fit Center 1005 is at 5.130804 -1.339222 2.164627 ESP Fit Center 1006 is at 5.550705 -1.219750 2.164627 ESP Fit Center 1007 is at 5.899093 -0.956660 2.164627 ESP Fit Center 1008 is at 6.128916 -0.585484 2.164627 ESP Fit Center 1009 is at 6.476118 -0.156350 1.816688 ESP Fit Center 1010 is at 6.411480 0.272495 1.816688 ESP Fit Center 1011 is at 6.223309 0.663237 1.816688 ESP Fit Center 1012 is at 5.928324 0.981154 1.816688 ESP Fit Center 1013 is at 5.552738 1.197999 1.816688 ESP Fit Center 1014 is at 5.129922 1.294504 1.816688 ESP Fit Center 1015 is at 4.697444 1.262094 1.816688 ESP Fit Center 1016 is at 4.293734 1.103650 1.816688 ESP Fit Center 1017 is at 3.954661 0.833248 1.816688 ESP Fit Center 1018 is at 3.710355 0.474917 1.816688 ESP Fit Center 1019 is at 4.293734 -1.416350 1.816688 ESP Fit Center 1020 is at 4.697444 -1.574795 1.816688 ESP Fit Center 1021 is at 5.129922 -1.607205 1.816688 ESP Fit Center 1022 is at 5.552738 -1.510700 1.816688 ESP Fit Center 1023 is at 5.928324 -1.293855 1.816688 ESP Fit Center 1024 is at 6.223309 -0.975938 1.816688 ESP Fit Center 1025 is at 6.411480 -0.585196 1.816688 ESP Fit Center 1026 is at 6.643950 -0.156350 1.411504 ESP Fit Center 1027 is at 6.588656 0.263650 1.411504 ESP Fit Center 1028 is at 6.426542 0.655027 1.411504 ESP Fit Center 1029 is at 6.168656 0.991111 1.411504 ESP Fit Center 1030 is at 5.832573 1.248997 1.411504 ESP Fit Center 1031 is at 5.441195 1.411111 1.411504 ESP Fit Center 1032 is at 5.021195 1.466405 1.411504 ESP Fit Center 1033 is at 4.601195 1.411111 1.411504 ESP Fit Center 1034 is at 4.209817 1.248997 1.411504 ESP Fit Center 1035 is at 5.832573 -1.561698 1.411504 ESP Fit Center 1036 is at 6.168656 -1.303812 1.411504 ESP Fit Center 1037 is at 6.426542 -0.967728 1.411504 ESP Fit Center 1038 is at 6.588656 -0.576350 1.411504 ESP Fit Center 1039 is at 6.701195 -0.156350 0.976688 ESP Fit Center 1040 is at 6.648415 0.261449 0.976688 ESP Fit Center 1041 is at 6.493390 0.652996 0.976688 ESP Fit Center 1042 is at 6.245862 0.993689 0.976688 ESP Fit Center 1043 is at 5.921384 1.262120 0.976688 ESP Fit Center 1044 is at 5.540344 1.441424 0.976688 ESP Fit Center 1045 is at 5.126683 1.520334 0.976688 ESP Fit Center 1046 is at 4.706394 1.493892 0.976688 ESP Fit Center 1047 is at 6.493390 -0.965697 0.976688 ESP Fit Center 1048 is at 6.648415 -0.574150 0.976688 ESP Fit Center 1049 is at 6.588656 0.263650 0.541872 ESP Fit Center 1050 is at 6.426542 0.655027 0.541872 ESP Fit Center 1051 is at 6.168656 0.991111 0.541872 ESP Fit Center 1052 is at 5.019625 -2.351643 1.848975 ESP Fit Center 1053 is at 5.454441 -2.351643 1.791730 ESP Fit Center 1054 is at 5.237033 -1.975081 1.791730 ESP Fit Center 1055 is at 4.802217 -1.975081 1.791730 ESP Fit Center 1056 is at 4.584809 -2.351643 1.791730 ESP Fit Center 1057 is at 4.802217 -2.728205 1.791730 ESP Fit Center 1058 is at 5.237033 -2.728205 1.791730 ESP Fit Center 1059 is at 5.859625 -2.351643 1.623897 ESP Fit Center 1060 is at 5.747086 -1.931643 1.623897 ESP Fit Center 1061 is at 4.292163 -1.931643 1.623897 ESP Fit Center 1062 is at 4.179625 -2.351643 1.623897 ESP Fit Center 1063 is at 4.292163 -2.771643 1.623897 ESP Fit Center 1064 is at 4.599625 -3.079104 1.623897 ESP Fit Center 1065 is at 5.019625 -3.191643 1.623897 ESP Fit Center 1066 is at 5.439625 -3.079104 1.623897 ESP Fit Center 1067 is at 5.747086 -2.771643 1.623897 ESP Fit Center 1068 is at 6.207564 -2.351643 1.356914 ESP Fit Center 1069 is at 6.127345 -1.922510 1.356914 ESP Fit Center 1070 is at 4.009618 -2.977013 1.356914 ESP Fit Center 1071 is at 4.303731 -3.299639 1.356914 ESP Fit Center 1072 is at 4.694529 -3.494234 1.356914 ESP Fit Center 1073 is at 5.129234 -3.534515 1.356914 ESP Fit Center 1074 is at 5.549135 -3.415043 1.356914 ESP Fit Center 1075 is at 5.897522 -3.151953 1.356914 ESP Fit Center 1076 is at 6.127345 -2.780776 1.356914 ESP Fit Center 1077 is at 6.474547 -2.351643 1.008975 ESP Fit Center 1078 is at 4.292163 -3.611643 1.008975 ESP Fit Center 1079 is at 4.695874 -3.770088 1.008975 ESP Fit Center 1080 is at 5.128351 -3.802497 1.008975 ESP Fit Center 1081 is at 5.551167 -3.705992 1.008975 ESP Fit Center 1082 is at 5.926754 -3.489147 1.008975 ESP Fit Center 1083 is at 6.221738 -3.171230 1.008975 ESP Fit Center 1084 is at 6.409909 -2.780489 1.008975 ESP Fit Center 1085 is at 4.208247 -3.756990 0.603791 ESP Fit Center 1086 is at 4.599625 -3.919104 0.603791 ESP Fit Center 1087 is at 5.019625 -3.974398 0.603791 ESP Fit Center 1088 is at 5.439625 -3.919104 0.603791 ESP Fit Center 1089 is at 5.831002 -3.756990 0.603791 ESP Fit Center 1090 is at 6.167086 -3.499104 0.603791 ESP Fit Center 1091 is at 6.424972 -3.163021 0.603791 ESP Fit Center 1092 is at 6.587086 -2.771643 0.603791 ESP Fit Center 1093 is at 4.304315 -3.871752 0.168975 ESP Fit Center 1094 is at 4.704824 -4.001886 0.168975 ESP Fit Center 1095 is at 5.125113 -4.028328 0.168975 ESP Fit Center 1096 is at 5.538773 -3.949418 0.168975 ESP Fit Center 1097 is at 5.919814 -3.770114 0.168975 ESP Fit Center 1098 is at 6.244292 -3.501682 0.168975 ESP Fit Center 1099 is at 6.491820 -3.160989 0.168975 ESP Fit Center 1100 is at 4.208247 -3.756990 -0.265841 ESP Fit Center 1101 is at 4.599625 -3.919104 -0.265841 ESP Fit Center 1102 is at 5.019625 -3.974398 -0.265841 ESP Fit Center 1103 is at 5.439625 -3.919104 -0.265841 ESP Fit Center 1104 is at 5.831002 -3.756990 -0.265841 ESP Fit Center 1105 is at 6.167086 -3.499104 -0.265841 ESP Fit Center 1106 is at 4.292163 -3.611643 -0.671025 ESP Fit Center 1107 is at 4.695874 -3.770088 -0.671025 ESP Fit Center 1108 is at 5.128351 -3.802497 -0.671025 ESP Fit Center 1109 is at 5.551167 -3.705992 -0.671025 ESP Fit Center 1110 is at 5.926754 -3.489147 -0.671025 ESP Fit Center 1111 is at 4.303731 -3.299639 -1.018965 ESP Fit Center 1112 is at 4.694529 -3.494234 -1.018965 ESP Fit Center 1113 is at 5.129234 -3.534515 -1.018965 ESP Fit Center 1114 is at -3.499917 -2.143107 2.371638 ESP Fit Center 1115 is at -3.072985 -2.182668 2.371638 ESP Fit Center 1116 is at -2.660593 -2.065332 2.371638 ESP Fit Center 1117 is at -2.318435 -1.806946 2.371638 ESP Fit Center 1118 is at -4.429832 -1.823758 2.110476 ESP Fit Center 1119 is at -2.563775 -2.371682 2.110476 ESP Fit Center 1120 is at -2.208216 -2.143178 2.110476 ESP Fit Center 1121 is at -4.726717 -1.832394 1.792250 ESP Fit Center 1122 is at -2.188745 -2.457948 1.792250 ESP Fit Center 1123 is at -3.072985 -2.182668 -1.120534 ESP Fit Center 1124 is at -4.067447 0.872703 1.453840 ESP Fit Center 1125 is at -2.925899 0.513793 -1.777171 ESP Fit Center 1126 is at -4.791956 1.061717 -1.777171 ESP Fit Center 1127 is at -4.067447 0.872703 -2.038333 ESP Fit Center 1128 is at -4.494378 0.833142 -2.038333 ESP Fit Center 1129 is at -4.878189 0.642027 -2.038333 ESP Fit Center 1130 is at -5.915114 -1.651373 1.979472 ESP Fit Center 1131 is at -5.488183 -1.690934 1.979472 ESP Fit Center 1132 is at -5.075790 -1.573598 1.979472 ESP Fit Center 1133 is at -6.845030 -1.332024 1.718310 ESP Fit Center 1134 is at -4.978972 -1.879948 1.718310 ESP Fit Center 1135 is at -7.341918 -0.529213 1.400083 ESP Fit Center 1136 is at -7.291180 -0.947079 1.400083 ESP Fit Center 1137 is at -7.141914 -1.340660 1.400083 ESP Fit Center 1138 is at -7.524606 -0.319447 1.037021 ESP Fit Center 1139 is at -7.524606 -0.738980 1.037021 ESP Fit Center 1140 is at -7.434418 -1.148705 1.037021 ESP Fit Center 1141 is at -5.283944 1.506684 0.643076 ESP Fit Center 1142 is at -5.700151 1.527792 0.643076 ESP Fit Center 1143 is at -7.561024 -1.145796 0.643076 ESP Fit Center 1144 is at -7.535979 -1.332849 0.233386 ESP Fit Center 1145 is at -5.488183 -1.690934 -1.512700 ESP Fit Center 1146 is at -7.223735 0.545915 1.187422 ESP Fit Center 1147 is at -6.848612 1.255393 0.982546 ESP Fit Center 1148 is at -7.227607 1.066677 0.982546 ESP Fit Center 1149 is at -7.512836 0.753794 0.982546 ESP Fit Center 1150 is at -7.665779 0.359004 0.982546 ESP Fit Center 1151 is at -7.665779 -0.064377 0.982546 ESP Fit Center 1152 is at -6.326045 1.589052 0.708369 ESP Fit Center 1153 is at -6.740626 1.589052 0.708369 ESP Fit Center 1154 is at -7.138414 1.472251 0.708369 ESP Fit Center 1155 is at -7.487182 1.248111 0.708369 ESP Fit Center 1156 is at -7.758675 0.934791 0.708369 ESP Fit Center 1157 is at -7.930899 0.557675 0.708369 ESP Fit Center 1158 is at -7.989900 0.147314 0.708369 ESP Fit Center 1159 is at -7.930899 -0.263048 0.708369 ESP Fit Center 1160 is at -7.758675 -0.640164 0.708369 ESP Fit Center 1161 is at -5.623818 1.580484 0.376873 ESP Fit Center 1162 is at -6.008807 1.761646 0.376873 ESP Fit Center 1163 is at -6.426755 1.841374 0.376873 ESP Fit Center 1164 is at -6.851399 1.814658 0.376873 ESP Fit Center 1165 is at -7.256058 1.683176 0.376873 ESP Fit Center 1166 is at -7.615306 1.455190 0.376873 ESP Fit Center 1167 is at -7.906569 1.145026 0.376873 ESP Fit Center 1168 is at -8.111548 0.772172 0.376873 ESP Fit Center 1169 is at -8.217361 0.360055 0.376873 ESP Fit Center 1170 is at -8.217361 -0.065428 0.376873 ESP Fit Center 1171 is at -8.111548 -0.477545 0.376873 ESP Fit Center 1172 is at -7.906569 -0.850399 0.376873 ESP Fit Center 1173 is at -7.615306 -1.160563 0.376873 ESP Fit Center 1174 is at -5.724546 1.826783 0.002546 ESP Fit Center 1175 is at -6.118541 1.964648 0.002546 ESP Fit Center 1176 is at -6.533336 2.011384 0.002546 ESP Fit Center 1177 is at -6.948131 1.964648 0.002546 ESP Fit Center 1178 is at -7.342126 1.826783 0.002546 ESP Fit Center 1179 is at -7.695565 1.604703 0.002546 ESP Fit Center 1180 is at -7.990725 1.309543 0.002546 ESP Fit Center 1181 is at -8.212806 0.956104 0.002546 ESP Fit Center 1182 is at -8.350670 0.562108 0.002546 ESP Fit Center 1183 is at -8.397407 0.147314 0.002546 ESP Fit Center 1184 is at -8.350670 -0.267481 0.002546 ESP Fit Center 1185 is at -8.212806 -0.661476 0.002546 ESP Fit Center 1186 is at -7.990725 -1.014916 0.002546 ESP Fit Center 1187 is at -7.695565 -1.310076 0.002546 ESP Fit Center 1188 is at -5.620285 1.869511 -0.398251 ESP Fit Center 1189 is at -6.011853 2.025526 -0.398251 ESP Fit Center 1190 is at -6.427805 2.093718 -0.398251 ESP Fit Center 1191 is at -6.848691 2.070898 -0.398251 ESP Fit Center 1192 is at -7.254832 1.958133 -0.398251 ESP Fit Center 1193 is at -7.627237 1.760697 -0.398251 ESP Fit Center 1194 is at -7.948492 1.487821 -0.398251 ESP Fit Center 1195 is at -8.203576 1.152264 -0.398251 ESP Fit Center 1196 is at -8.380561 0.769716 -0.398251 ESP Fit Center 1197 is at -8.471172 0.358066 -0.398251 ESP Fit Center 1198 is at -8.471172 -0.063439 -0.398251 ESP Fit Center 1199 is at -8.380561 -0.475089 -0.398251 ESP Fit Center 1200 is at -8.203576 -0.857637 -0.398251 ESP Fit Center 1201 is at -7.948492 -1.193194 -0.398251 ESP Fit Center 1202 is at -7.627237 -1.466070 -0.398251 ESP Fit Center 1203 is at -5.620285 1.869511 -0.808003 ESP Fit Center 1204 is at -6.011853 2.025526 -0.808003 ESP Fit Center 1205 is at -6.427805 2.093718 -0.808003 ESP Fit Center 1206 is at -6.848691 2.070898 -0.808003 ESP Fit Center 1207 is at -7.254832 1.958133 -0.808003 ESP Fit Center 1208 is at -7.627237 1.760697 -0.808003 ESP Fit Center 1209 is at -7.948492 1.487821 -0.808003 ESP Fit Center 1210 is at -8.203576 1.152264 -0.808003 ESP Fit Center 1211 is at -8.380561 0.769716 -0.808003 ESP Fit Center 1212 is at -8.471172 0.358066 -0.808003 ESP Fit Center 1213 is at -8.471172 -0.063439 -0.808003 ESP Fit Center 1214 is at -8.380561 -0.475089 -0.808003 ESP Fit Center 1215 is at -8.203576 -0.857637 -0.808003 ESP Fit Center 1216 is at -7.948492 -1.193194 -0.808003 ESP Fit Center 1217 is at -7.627237 -1.466070 -0.808003 ESP Fit Center 1218 is at -7.254832 -1.663506 -0.808003 ESP Fit Center 1219 is at -5.371107 1.604703 -1.208800 ESP Fit Center 1220 is at -5.724546 1.826783 -1.208800 ESP Fit Center 1221 is at -6.118541 1.964648 -1.208800 ESP Fit Center 1222 is at -6.533336 2.011384 -1.208800 ESP Fit Center 1223 is at -6.948131 1.964648 -1.208800 ESP Fit Center 1224 is at -7.342126 1.826783 -1.208800 ESP Fit Center 1225 is at -7.695565 1.604703 -1.208800 ESP Fit Center 1226 is at -7.990725 1.309543 -1.208800 ESP Fit Center 1227 is at -8.212806 0.956104 -1.208800 ESP Fit Center 1228 is at -8.350670 0.562108 -1.208800 ESP Fit Center 1229 is at -8.397407 0.147314 -1.208800 ESP Fit Center 1230 is at -8.350670 -0.267481 -1.208800 ESP Fit Center 1231 is at -8.212806 -0.661476 -1.208800 ESP Fit Center 1232 is at -7.990725 -1.014916 -1.208800 ESP Fit Center 1233 is at -7.695565 -1.310076 -1.208800 ESP Fit Center 1234 is at -5.295977 1.309270 -1.583127 ESP Fit Center 1235 is at -5.623818 1.580484 -1.583127 ESP Fit Center 1236 is at -6.008807 1.761646 -1.583127 ESP Fit Center 1237 is at -6.426755 1.841374 -1.583127 ESP Fit Center 1238 is at -6.851399 1.814658 -1.583127 ESP Fit Center 1239 is at -7.256058 1.683176 -1.583127 ESP Fit Center 1240 is at -7.615306 1.455190 -1.583127 ESP Fit Center 1241 is at -7.906569 1.145026 -1.583127 ESP Fit Center 1242 is at -8.111548 0.772172 -1.583127 ESP Fit Center 1243 is at -8.217361 0.360055 -1.583127 ESP Fit Center 1244 is at -8.217361 -0.065428 -1.583127 ESP Fit 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Center 1389 is at -2.212568 -2.914746 1.455595 ESP Fit Center 1390 is at -4.820029 -2.906537 1.050411 ESP Fit Center 1391 is at -4.562143 -3.242620 1.050411 ESP Fit Center 1392 is at -4.226060 -3.500507 1.050411 ESP Fit Center 1393 is at -3.834682 -3.662620 1.050411 ESP Fit Center 1394 is at -3.414682 -3.717915 1.050411 ESP Fit Center 1395 is at -2.994682 -3.662620 1.050411 ESP Fit Center 1396 is at -2.603304 -3.500507 1.050411 ESP Fit Center 1397 is at -2.267221 -3.242620 1.050411 ESP Fit Center 1398 is at -2.009335 -2.906537 1.050411 ESP Fit Center 1399 is at -4.773830 -3.082638 0.615595 ESP Fit Center 1400 is at -4.485554 -3.389621 0.615595 ESP Fit Center 1401 is at -4.129991 -3.615269 0.615595 ESP Fit Center 1402 is at -3.729483 -3.745402 0.615595 ESP Fit Center 1403 is at -3.309194 -3.771844 0.615595 ESP Fit Center 1404 is at -2.895533 -3.692934 0.615595 ESP Fit Center 1405 is at -2.514493 -3.513630 0.615595 ESP Fit Center 1406 is at -2.190015 -3.245198 0.615595 ESP Fit Center 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1425 is at -3.739777 -3.237750 -0.572344 ESP Fit Center 1426 is at -3.305073 -3.278031 -0.572344 ESP Fit Center 1427 is at -2.885172 -3.158559 -0.572344 ESP Fit Center 1428 is at -2.536784 -2.895469 -0.572344 ESP Fit Center 1429 is at -4.142143 -2.515159 -0.839328 ESP Fit Center 1430 is at -3.834682 -2.822620 -0.839328 ESP Fit Center 1431 is at -3.414682 -2.935159 -0.839328 ESP Fit Center 1432 is at -2.994682 -2.822620 -0.839328 ESP Fit Center 1433 is at -2.687221 -2.515159 -0.839328 ESP Fit Center 1434 is at -3.632090 -2.471721 -1.007160 ESP Fit Center 1435 is at -3.197274 -2.471721 -1.007160 ESP Fit Center 1436 is at -3.281890 -0.635744 3.328567 ESP Fit Center 1437 is at -2.847074 -0.635744 3.271323 ESP Fit Center 1438 is at -3.064482 -0.259183 3.271323 ESP Fit Center 1439 is at -3.499298 -0.259183 3.271323 ESP Fit Center 1440 is at -3.716706 -0.635744 3.271323 ESP Fit Center 1441 is at -3.499298 -1.012306 3.271323 ESP Fit Center 1442 is at -3.064482 -1.012306 3.271323 ESP Fit Center 1443 is at -2.441890 -0.635744 3.103490 ESP Fit Center 1444 is at -2.554429 -0.215744 3.103490 ESP Fit Center 1445 is at -2.861890 0.091717 3.103490 ESP Fit Center 1446 is at -3.281890 0.204256 3.103490 ESP Fit Center 1447 is at -3.701890 0.091717 3.103490 ESP Fit Center 1448 is at -4.009352 -0.215744 3.103490 ESP Fit Center 1449 is at -4.121890 -0.635744 3.103490 ESP Fit Center 1450 is at -4.009352 -1.055744 3.103490 ESP Fit Center 1451 is at -3.701890 -1.363206 3.103490 ESP Fit Center 1452 is at -3.281890 -1.475744 3.103490 ESP Fit Center 1453 is at -2.861890 -1.363206 3.103490 ESP Fit Center 1454 is at -2.554429 -1.055744 3.103490 ESP Fit Center 1455 is at -2.093951 -0.635744 2.836507 ESP Fit Center 1456 is at -2.174170 -0.206611 2.836507 ESP Fit Center 1457 is at -2.403992 0.164565 2.836507 ESP Fit Center 1458 is at -2.752380 0.427655 2.836507 ESP Fit Center 1459 is at -3.172281 0.547127 2.836507 ESP Fit Center 1460 is at -3.606985 0.506846 2.836507 ESP Fit Center 1461 is at 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ESP Fit Center 1498 is at -3.596691 1.014498 1.648567 ESP Fit Center 1499 is at -3.997199 0.884365 1.648567 ESP Fit Center 1500 is at -3.741322 1.164373 1.335717 ESP Fit Center 1501 is at -4.176138 1.164373 1.335717 ESP Fit Center 1502 is at -3.538730 1.515272 1.167885 ESP Fit Center 1503 is at -3.958730 1.627811 1.167885 ESP Fit Center 1504 is at -4.378730 1.515272 1.167885 ESP Fit Center 1505 is at -3.849120 1.970683 0.900902 ESP Fit Center 1506 is at -4.283825 1.930402 0.900902 ESP Fit Center 1507 is at -4.674623 1.735807 0.900902 ESP Fit Center 1508 is at -4.968736 1.413181 0.900902 ESP Fit Center 1509 is at -3.850003 2.238665 0.552962 ESP Fit Center 1510 is at -4.282480 2.206256 0.552962 ESP Fit Center 1511 is at -4.686191 2.047811 0.552962 ESP Fit Center 1512 is at -5.025264 1.777410 0.552962 ESP Fit Center 1513 is at -3.538730 2.355272 0.147778 ESP Fit Center 1514 is at -3.958730 2.410566 0.147778 ESP Fit Center 1515 is at -4.378730 2.355272 0.147778 ESP Fit Center 1516 is at 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2.206256 -1.127038 ESP Fit Center 1535 is at -4.686191 2.047811 -1.127038 ESP Fit Center 1536 is at -5.025264 1.777410 -1.127038 ESP Fit Center 1537 is at -2.770790 0.787811 -1.474977 ESP Fit Center 1538 is at -2.851009 1.216944 -1.474977 ESP Fit Center 1539 is at -3.080832 1.588121 -1.474977 ESP Fit Center 1540 is at -3.429220 1.851211 -1.474977 ESP Fit Center 1541 is at -3.849120 1.970683 -1.474977 ESP Fit Center 1542 is at -4.283825 1.930402 -1.474977 ESP Fit Center 1543 is at -4.674623 1.735807 -1.474977 ESP Fit Center 1544 is at -4.968736 1.413181 -1.474977 ESP Fit Center 1545 is at -3.231268 1.207811 -1.741961 ESP Fit Center 1546 is at -3.538730 1.515272 -1.741961 ESP Fit Center 1547 is at -3.958730 1.627811 -1.741961 ESP Fit Center 1548 is at -4.378730 1.515272 -1.741961 ESP Fit Center 1549 is at -4.686191 1.207811 -1.741961 ESP Fit Center 1550 is at -3.741322 1.164373 -1.909793 ESP Fit Center 1551 is at -4.176138 1.164373 -1.909793 ESP Fit Center 1552 is at -5.159510 -1.971797 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-6.976811 -1.826222 1.417007 ESP Fit Center 1625 is at -6.819105 -2.233308 1.417007 ESP Fit Center 1626 is at -6.524992 -2.555935 1.417007 ESP Fit Center 1627 is at -6.134193 -2.750529 1.417007 ESP Fit Center 1628 is at -5.699489 -2.790810 1.417007 ESP Fit Center 1629 is at -5.279588 -2.671338 1.417007 ESP Fit Center 1630 is at -4.931201 -2.408248 1.417007 ESP Fit Center 1631 is at -7.247771 -1.824784 1.069067 ESP Fit Center 1632 is at -7.119938 -2.239206 1.069067 ESP Fit Center 1633 is at -6.875632 -2.597537 1.069067 ESP Fit Center 1634 is at -6.536560 -2.867939 1.069067 ESP Fit Center 1635 is at -6.132849 -3.026383 1.069067 ESP Fit Center 1636 is at -5.700372 -3.058793 1.069067 ESP Fit Center 1637 is at -5.277556 -2.962288 1.069067 ESP Fit Center 1638 is at -4.901969 -2.745443 1.069067 ESP Fit Center 1639 is at -7.431854 -1.607939 0.663883 ESP Fit Center 1640 is at -7.376560 -2.027939 0.663883 ESP Fit Center 1641 is at -7.214446 -2.419316 0.663883 ESP Fit Center 1642 is at -6.956560 -2.755400 0.663883 ESP Fit Center 1643 is at -6.620476 -3.013286 0.663883 ESP Fit Center 1644 is at -6.229098 -3.175400 0.663883 ESP Fit Center 1645 is at -5.809098 -3.230694 0.663883 ESP Fit Center 1646 is at -5.389098 -3.175400 0.663883 ESP Fit Center 1647 is at -4.997721 -3.013286 0.663883 ESP Fit Center 1648 is at -7.475851 -1.818498 0.229067 ESP Fit Center 1649 is at -7.371123 -2.226388 0.229067 ESP Fit Center 1650 is at -7.168247 -2.595418 0.229067 ESP Fit Center 1651 is at -6.879971 -2.902401 0.229067 ESP Fit Center 1652 is at -6.524408 -3.128048 0.229067 ESP Fit Center 1653 is at -6.123899 -3.258181 0.229067 ESP Fit Center 1654 is at -5.703610 -3.284623 0.229067 ESP Fit Center 1655 is at -5.289950 -3.205713 0.229067 ESP Fit Center 1656 is at -4.908909 -3.026409 0.229067 ESP Fit Center 1657 is at -7.431854 -1.607939 -0.205749 ESP Fit Center 1658 is at -7.376560 -2.027939 -0.205749 ESP Fit Center 1659 is at -7.214446 -2.419316 -0.205749 ESP Fit Center 1660 is at -6.956560 -2.755400 -0.205749 ESP Fit Center 1661 is at -6.620476 -3.013286 -0.205749 ESP Fit Center 1662 is at -6.229098 -3.175400 -0.205749 ESP Fit Center 1663 is at -5.809098 -3.230694 -0.205749 ESP Fit Center 1664 is at -5.389098 -3.175400 -0.205749 ESP Fit Center 1665 is at -4.997721 -3.013286 -0.205749 ESP Fit Center 1666 is at -7.247771 -1.824784 -0.610933 ESP Fit Center 1667 is at -7.119938 -2.239206 -0.610933 ESP Fit Center 1668 is at -6.875632 -2.597537 -0.610933 ESP Fit Center 1669 is at -6.536560 -2.867939 -0.610933 ESP Fit Center 1670 is at -6.132849 -3.026383 -0.610933 ESP Fit Center 1671 is at -5.700372 -3.058793 -0.610933 ESP Fit Center 1672 is at -5.277556 -2.962288 -0.610933 ESP Fit Center 1673 is at -4.901969 -2.745443 -0.610933 ESP Fit Center 1674 is at -4.606985 -2.427526 -0.610933 ESP Fit Center 1675 is at -6.976811 -1.826222 -0.958872 ESP Fit Center 1676 is at -6.819105 -2.233308 -0.958872 ESP Fit Center 1677 is at -6.524992 -2.555935 -0.958872 ESP Fit Center 1678 is at 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2.448752 ESP Fit Center 1715 is at -6.841878 -0.363356 2.448752 ESP Fit Center 1716 is at -6.684172 -0.770442 2.448752 ESP Fit Center 1717 is at -6.390059 -1.093069 2.448752 ESP Fit Center 1718 is at -5.999261 -1.287663 2.448752 ESP Fit Center 1719 is at -5.564556 -1.327945 2.448752 ESP Fit Center 1720 is at -5.144655 -1.208473 2.448752 ESP Fit Center 1721 is at -4.796268 -0.945382 2.448752 ESP Fit Center 1722 is at -4.472052 0.674514 2.100813 ESP Fit Center 1723 is at -4.767036 0.992431 2.100813 ESP Fit Center 1724 is at -5.142623 1.209276 2.100813 ESP Fit Center 1725 is at -5.565439 1.305782 2.100813 ESP Fit Center 1726 is at -5.997916 1.273372 2.100813 ESP Fit Center 1727 is at -6.401627 1.114927 2.100813 ESP Fit Center 1728 is at -6.740699 0.844526 2.100813 ESP Fit Center 1729 is at -6.985006 0.486194 2.100813 ESP Fit Center 1730 is at -7.112838 0.071772 2.100813 ESP Fit Center 1731 is at -7.112838 -0.361918 2.100813 ESP Fit Center 1732 is at -6.985006 -0.776340 2.100813 ESP Fit Center 1733 is at -6.740699 -1.134672 2.100813 ESP Fit Center 1734 is at -6.401627 -1.405073 2.100813 ESP Fit Center 1735 is at -5.997916 -1.563518 2.100813 ESP Fit Center 1736 is at -5.565439 -1.595927 2.100813 ESP Fit Center 1737 is at -5.142623 -1.499422 2.100813 ESP Fit Center 1738 is at -4.767036 -1.282577 2.100813 ESP Fit Center 1739 is at -4.526704 1.002388 1.695629 ESP Fit Center 1740 is at -4.862788 1.260275 1.695629 ESP Fit Center 1741 is at -5.254166 1.422388 1.695629 ESP Fit Center 1742 is at -5.674166 1.477683 1.695629 ESP Fit Center 1743 is at -6.094166 1.422388 1.695629 ESP Fit Center 1744 is at -6.485543 1.260275 1.695629 ESP Fit Center 1745 is at -6.821627 1.002388 1.695629 ESP Fit Center 1746 is at -7.079513 0.666305 1.695629 ESP Fit Center 1747 is at -7.241627 0.274927 1.695629 ESP Fit Center 1748 is at -7.296921 -0.145073 1.695629 ESP Fit Center 1749 is at -7.241627 -0.565073 1.695629 ESP Fit Center 1750 is at -7.079513 -0.956451 1.695629 ESP Fit Center 1751 is at 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0.223402 -1.960731 ESP Fit Center 1770 is at -8.080283 -0.196598 -1.960731 ESP Fit Center 1771 is at -8.024989 -0.616598 -1.960731 ESP Fit Center 1772 is at -7.862875 -1.007976 -1.960731 ESP Fit Center 1773 is at -7.604989 -1.344060 -1.960731 ESP Fit Center 1774 is at -7.268905 -1.601946 -1.960731 ESP Fit Center 1775 is at -6.877528 -1.764060 -1.960731 ESP Fit Center 1776 is at -6.457528 -1.819354 -1.960731 ESP Fit Center 1777 is at -6.037528 -1.764060 -1.960731 ESP Fit Center 1778 is at -5.646150 -1.601946 -1.960731 ESP Fit Center 1779 is at -5.067243 0.232248 -2.365915 ESP Fit Center 1780 is at -5.255414 0.622989 -2.365915 ESP Fit Center 1781 is at -5.550398 0.940906 -2.365915 ESP Fit Center 1782 is at -5.925985 1.157751 -2.365915 ESP Fit Center 1783 is at -6.348801 1.254256 -2.365915 ESP Fit Center 1784 is at -6.781279 1.221846 -2.365915 ESP Fit Center 1785 is at -7.184989 1.063402 -2.365915 ESP Fit Center 1786 is at -7.524062 0.793000 -2.365915 ESP Fit Center 1787 is at -7.768368 0.434669 -2.365915 ESP Fit Center 1788 is at -7.896200 0.020247 -2.365915 ESP Fit Center 1789 is at -7.896200 -0.413443 -2.365915 ESP Fit Center 1790 is at -7.768368 -0.827866 -2.365915 ESP Fit Center 1791 is at -7.524062 -1.186197 -2.365915 ESP Fit Center 1792 is at -7.184989 -1.456598 -2.365915 ESP Fit Center 1793 is at -6.781279 -1.615043 -2.365915 ESP Fit Center 1794 is at -6.348801 -1.647453 -2.365915 ESP Fit Center 1795 is at -5.925985 -1.550948 -2.365915 ESP Fit Center 1796 is at -5.550398 -1.334103 -2.365915 ESP Fit Center 1797 is at -5.269588 -0.196598 -2.713854 ESP Fit Center 1798 is at -5.349807 0.232535 -2.713854 ESP Fit Center 1799 is at -5.579630 0.603711 -2.713854 ESP Fit Center 1800 is at -5.928018 0.866801 -2.713854 ESP Fit Center 1801 is at -6.347919 0.986273 -2.713854 ESP Fit Center 1802 is at -6.782623 0.945992 -2.713854 ESP Fit Center 1803 is at -7.173421 0.751398 -2.713854 ESP Fit Center 1804 is at -7.467534 0.428771 -2.713854 ESP Fit Center 1805 is at -7.625240 0.021685 -2.713854 ESP Fit Center 1806 is at -7.625240 -0.414882 -2.713854 ESP Fit Center 1807 is at -7.467534 -0.821968 -2.713854 ESP Fit Center 1808 is at -7.173421 -1.144594 -2.713854 ESP Fit Center 1809 is at -6.782623 -1.339189 -2.713854 ESP Fit Center 1810 is at -6.347919 -1.379470 -2.713854 ESP Fit Center 1811 is at -5.928018 -1.259998 -2.713854 ESP Fit Center 1812 is at -5.579630 -0.996908 -2.713854 ESP Fit Center 1813 is at -5.349807 -0.625732 -2.713854 ESP Fit Center 1814 is at -5.617528 -0.196598 -2.980838 ESP Fit Center 1815 is at -5.730066 0.223402 -2.980838 ESP Fit Center 1816 is at -6.037528 0.530863 -2.980838 ESP Fit Center 1817 is at -6.457528 0.643402 -2.980838 ESP Fit Center 1818 is at -6.877528 0.530863 -2.980838 ESP Fit Center 1819 is at -7.184989 0.223402 -2.980838 ESP Fit Center 1820 is at -7.297528 -0.196598 -2.980838 ESP Fit Center 1821 is at -7.184989 -0.616598 -2.980838 ESP Fit Center 1822 is at -6.877528 -0.924060 -2.980838 ESP Fit Center 1823 is at -6.457528 -1.036598 -2.980838 ESP Fit Center 1824 is at -6.037528 -0.924060 -2.980838 ESP Fit Center 1825 is at -5.730066 -0.616598 -2.980838 ESP Fit Center 1826 is at -6.022712 -0.196598 -3.148670 ESP Fit Center 1827 is at -6.240120 0.179963 -3.148670 ESP Fit Center 1828 is at -6.674936 0.179963 -3.148670 ESP Fit Center 1829 is at -6.892344 -0.196598 -3.148670 ESP Fit Center 1830 is at -6.674936 -0.573160 -3.148670 ESP Fit Center 1831 is at -6.240120 -0.573160 -3.148670 ESP Fit Center 1832 is at -6.457528 -0.196598 -3.205915 ESP Fit Center 1833 is at 6.919333 -0.392383 0.784568 ESP Fit Center 1834 is at 5.195769 1.799307 0.784568 ESP Fit Center 1835 is at 7.027609 -0.392383 0.380475 ESP Fit Center 1836 is at 6.989626 0.029643 0.380475 ESP Fit Center 1837 is at 6.876898 0.438105 0.380475 ESP Fit Center 1838 is at 6.693047 0.819875 0.380475 ESP Fit Center 1839 is at 6.443984 1.162681 0.380475 ESP Fit Center 1840 is at 7.027609 0.024373 -0.036280 ESP Fit Center 1841 is at 6.919333 0.428466 -0.036280 ESP Fit Center 1842 is at 6.742532 0.807617 -0.036280 ESP Fit Center 1843 is at 6.989626 0.029643 -0.453036 ESP Fit Center 1844 is at 6.876898 0.438105 -0.453036 ESP Fit Center 1845 is at 6.878577 0.034428 -0.857128 ESP Fit Center 1846 is at 3.953195 0.018041 -2.291542 ESP Fit Center 1847 is at 3.953195 -0.802807 -2.291542 ESP Fit Center 1848 is at 4.247315 -0.392383 -2.399819 ESP Fit Center 1849 is at 4.455693 -0.753304 -2.399819 ESP Fit Center 1850 is at 4.664071 -0.392383 -2.436280 ESP Fit Center 1851 is at 6.431410 -1.627600 1.440063 ESP Fit Center 1852 is at 6.761280 -1.627600 1.190957 ESP Fit Center 1853 is at 6.700152 -1.202443 1.190957 ESP Fit Center 1854 is at 6.700152 -2.052756 1.190957 ESP Fit Center 1855 is at 7.039760 -1.627600 0.885479 ESP Fit Center 1856 is at 6.991576 -1.215361 0.885479 ESP Fit Center 1857 is at 6.849622 -0.825345 0.885479 ESP Fit Center 1858 is at 6.849622 -2.429855 0.885479 ESP Fit Center 1859 is at 6.991576 -2.039839 0.885479 ESP Fit Center 1860 is at 7.257367 -1.627600 0.534031 ESP Fit Center 1861 is at 7.213550 -1.210703 0.534031 ESP Fit Center 1862 is at 7.084012 -0.812026 0.534031 ESP Fit Center 1863 is at 6.874415 -2.806207 0.534031 ESP Fit Center 1864 is at 7.084012 -2.443174 0.534031 ESP Fit Center 1865 is at 7.213550 -2.044497 0.534031 ESP Fit Center 1866 is at 7.406691 -1.627600 0.148582 ESP Fit Center 1867 is at 7.365293 -1.207280 0.148582 ESP Fit Center 1868 is at 7.242690 -0.803113 0.148582 ESP Fit Center 1869 is at 6.775656 -3.151054 0.148582 ESP Fit Center 1870 is at 7.043594 -2.824570 0.148582 ESP Fit Center 1871 is at 7.242690 -2.452087 0.148582 ESP Fit Center 1872 is at 7.365293 -2.047920 0.148582 ESP Fit Center 1873 is at 7.482646 -1.627600 -0.257742 ESP Fit Center 1874 is at 7.442339 -1.205486 -0.257742 ESP Fit Center 1875 is at 7.322875 -0.798627 -0.257742 ESP Fit Center 1876 is at 7.128571 -0.421731 -0.257742 ESP Fit Center 1877 is at 6.545986 -3.444466 -0.257742 ESP Fit Center 1878 is at 6.866450 -3.166783 -0.257742 ESP Fit Center 1879 is at 7.128571 -2.833469 -0.257742 ESP Fit Center 1880 is at 7.322875 -2.456572 -0.257742 ESP Fit Center 1881 is at 7.442339 -2.049714 -0.257742 ESP Fit Center 1882 is at 7.482646 -1.627600 -0.671104 ESP Fit Center 1883 is at 7.442339 -1.205486 -0.671104 ESP Fit Center 1884 is at 7.322875 -0.798627 -0.671104 ESP Fit Center 1885 is at 7.128571 -0.421731 -0.671104 ESP Fit Center 1886 is at 6.178762 -3.656484 -0.671104 ESP Fit Center 1887 is at 6.545986 -3.444466 -0.671104 ESP Fit Center 1888 is at 6.866450 -3.166783 -0.671104 ESP Fit Center 1889 is at 7.128571 -2.833469 -0.671104 ESP Fit Center 1890 is at 7.322875 -2.456572 -0.671104 ESP Fit Center 1891 is at 7.442339 -2.049714 -0.671104 ESP Fit Center 1892 is at 7.406691 -1.627600 -1.077428 ESP Fit Center 1893 is at 7.365293 -1.207280 -1.077428 ESP Fit Center 1894 is at 7.242690 -0.803113 -1.077428 ESP Fit Center 1895 is at 7.043594 -0.430630 -1.077428 ESP Fit Center 1896 is at 5.672522 -3.740691 -1.077428 ESP Fit Center 1897 is at 6.076689 -3.618089 -1.077428 ESP Fit Center 1898 is at 6.449172 -3.418992 -1.077428 ESP Fit Center 1899 is at 6.775656 -3.151054 -1.077428 ESP Fit Center 1900 is at 7.043594 -2.824570 -1.077428 ESP Fit Center 1901 is at 7.242690 -2.452087 -1.077428 ESP Fit Center 1902 is at 7.365293 -2.047920 -1.077428 ESP Fit Center 1903 is at 7.257367 -1.627600 -1.462877 ESP Fit Center 1904 is at 7.213550 -1.210703 -1.462877 ESP Fit Center 1905 is at 7.084012 -0.812026 -1.462877 ESP Fit Center 1906 is at 6.874415 -0.448993 -1.462877 ESP Fit Center 1907 is at 4.249619 -3.364124 -1.462877 ESP Fit Center 1908 is at 4.632571 -3.534626 -1.462877 ESP Fit Center 1909 is at 5.042605 -3.621781 -1.462877 ESP Fit Center 1910 is at 5.461798 -3.621781 -1.462877 ESP Fit Center 1911 is at 5.871832 -3.534626 -1.462877 ESP Fit Center 1912 is at 6.254784 -3.364124 -1.462877 ESP Fit Center 1913 is at 6.593919 -3.117729 -1.462877 ESP Fit Center 1914 is at 6.874415 -2.806207 -1.462877 ESP Fit Center 1915 is at 7.084012 -2.443174 -1.462877 ESP Fit Center 1916 is at 7.213550 -2.044497 -1.462877 ESP Fit Center 1917 is at 7.039760 -1.627600 -1.814325 ESP Fit Center 1918 is at 6.991576 -1.215361 -1.814325 ESP Fit Center 1919 is at 6.849622 -0.825345 -1.814325 ESP Fit Center 1920 is at 6.621551 -0.478579 -1.814325 ESP Fit Center 1921 is at 3.758718 -2.609879 -1.814325 ESP Fit Center 1922 is at 4.025504 -2.927823 -1.814325 ESP Fit Center 1923 is at 4.358422 -3.175671 -1.814325 ESP Fit Center 1924 is at 4.739524 -3.340062 -1.814325 ESP Fit Center 1925 is at 5.148264 -3.412134 -1.814325 ESP Fit Center 1926 is at 5.562608 -3.388002 -1.814325 ESP Fit Center 1927 is at 5.960217 -3.268965 -1.814325 ESP Fit Center 1928 is at 6.319658 -3.061442 -1.814325 ESP Fit Center 1929 is at 6.621551 -2.776620 -1.814325 ESP Fit Center 1930 is at 6.849622 -2.429855 -1.814325 ESP Fit Center 1931 is at 6.991576 -2.039839 -1.814325 ESP Fit Center 1932 is at 6.761280 -1.627600 -2.119803 ESP Fit Center 1933 is at 6.700152 -1.202443 -2.119803 ESP Fit Center 1934 is at 6.521719 -0.811731 -2.119803 ESP Fit Center 1935 is at 6.240438 -0.487115 -2.119803 ESP Fit Center 1936 is at 3.743123 -1.627600 -2.119803 ESP Fit Center 1937 is at 3.804252 -2.052756 -2.119803 ESP Fit Center 1938 is at 3.982684 -2.443469 -2.119803 ESP Fit Center 1939 is at 4.263966 -2.768085 -2.119803 ESP Fit Center 1940 is at 4.625308 -3.000306 -2.119803 ESP Fit Center 1941 is at 5.037437 -3.121318 -2.119803 ESP Fit Center 1942 is at 5.466966 -3.121318 -2.119803 ESP Fit Center 1943 is at 5.879095 -3.000306 -2.119803 ESP Fit Center 1944 is at 6.240438 -2.768085 -2.119803 ESP Fit Center 1945 is at 6.521719 -2.443469 -2.119803 ESP Fit Center 1946 is at 6.700152 -2.052756 -2.119803 ESP Fit Center 1947 is at 6.431410 -1.627600 -2.368909 ESP Fit Center 1948 is at 6.351780 -1.201621 -2.368909 ESP Fit Center 1949 is at 6.123647 -0.833173 -2.368909 ESP Fit Center 1950 is at 5.777820 -0.572016 -2.368909 ESP Fit Center 1951 is at 5.361005 -0.453422 -2.368909 ESP Fit Center 1952 is at 4.249619 -1.006827 -2.368909 ESP Fit Center 1953 is at 4.093072 -1.410921 -2.368909 ESP Fit Center 1954 is at 4.093072 -1.844279 -2.368909 ESP Fit Center 1955 is at 4.249619 -2.248373 -2.368909 ESP Fit Center 1956 is at 4.541570 -2.568628 -2.368909 ESP Fit Center 1957 is at 4.929496 -2.761792 -2.368909 ESP Fit Center 1958 is at 5.361005 -2.801778 -2.368909 ESP Fit Center 1959 is at 5.777820 -2.683184 -2.368909 ESP Fit Center 1960 is at 6.123647 -2.422027 -2.368909 ESP Fit Center 1961 is at 6.351780 -2.053579 -2.368909 ESP Fit Center 1962 is at 6.061383 -1.627600 -2.553161 ESP Fit Center 1963 is at 5.952973 -1.223009 -2.553161 ESP Fit Center 1964 is at 5.656792 -0.926828 -2.553161 ESP Fit Center 1965 is at 5.252202 -0.818419 -2.553161 ESP Fit Center 1966 is at 4.847611 -0.926828 -2.553161 ESP Fit Center 1967 is at 4.551430 -1.223009 -2.553161 ESP Fit Center 1968 is at 4.443020 -1.627600 -2.553161 ESP Fit Center 1969 is at 4.551430 -2.032191 -2.553161 ESP Fit Center 1970 is at 4.847611 -2.328372 -2.553161 ESP Fit Center 1971 is at 5.252202 -2.436781 -2.553161 ESP Fit Center 1972 is at 5.656792 -2.328372 -2.553161 ESP Fit Center 1973 is at 5.952973 -2.032191 -2.553161 ESP Fit Center 1974 is at 5.663801 -1.627600 -2.666283 ESP Fit Center 1975 is at 5.458001 -1.271145 -2.666283 ESP Fit Center 1976 is at 5.046402 -1.271145 -2.666283 ESP Fit Center 1977 is at 4.840603 -1.627600 -2.666283 ESP Fit Center 1978 is at 5.046402 -1.984055 -2.666283 ESP Fit Center 1979 is at 5.458001 -1.984055 -2.666283 ESP Fit Center 1980 is at 5.252202 -1.627600 -2.704423 ESP Fit Center 1981 is at -1.339020 0.582861 2.554485 ESP Fit Center 1982 is at -0.922264 0.582861 2.518023 ESP Fit Center 1983 is at -1.130642 0.943782 2.518023 ESP Fit Center 1984 is at -1.547398 0.943782 2.518023 ESP Fit Center 1985 is at -1.755776 0.582861 2.518023 ESP Fit Center 1986 is at -1.547398 0.221940 2.518023 ESP Fit Center 1987 is at -1.130642 0.221940 2.518023 ESP Fit Center 1988 is at -0.518172 0.582861 2.409747 ESP Fit Center 1989 is at -0.628144 0.993285 2.409747 ESP Fit Center 1990 is at -0.928596 1.293736 2.409747 ESP Fit Center 1991 is at -1.339020 1.403709 2.409747 ESP Fit Center 1992 is at -1.749444 1.293736 2.409747 ESP Fit Center 1993 is at -2.049896 0.993285 2.409747 ESP Fit Center 1994 is at -0.928596 -0.128015 2.409747 ESP Fit Center 1995 is at -0.628144 0.172436 2.409747 ESP Fit Center 1996 is at -1.130642 1.764630 2.232946 ESP Fit Center 1997 is at -1.547398 1.764630 2.232946 ESP Fit Center 1998 is at -1.939020 1.622091 2.232946 ESP Fit Center 1999 is at -2.258273 1.354206 2.232946 ESP Fit Center 2000 is at -0.419767 -0.188484 2.232946 ESP Fit Center 2001 is at -1.444297 2.121955 1.992992 ESP Fit Center 2002 is at -1.855636 2.036477 1.992992 ESP Fit Center 2003 is at -1.866310 2.344131 -1.388205 ESP Fit Center 2004 is at -1.444297 2.121955 -1.684022 ESP Fit Center 2005 is at -1.855636 2.036477 -1.684022 ESP Fit Center 2006 is at -2.228659 1.843192 -1.684022 ESP Fit Center 2007 is at -2.535702 1.556434 -1.684022 ESP Fit Center 2008 is at -1.130642 1.764630 -1.923976 ESP Fit Center 2009 is at -1.547398 1.764630 -1.923976 ESP Fit Center 2010 is at -1.939020 1.622091 -1.923976 ESP Fit Center 2011 is at -2.258273 1.354206 -1.923976 ESP Fit Center 2012 is at -2.466651 0.993285 -1.923976 ESP Fit Center 2013 is at -2.539020 0.582861 -1.923976 ESP Fit Center 2014 is at -2.466651 0.172436 -1.923976 ESP Fit Center 2015 is at -0.928596 1.293736 -2.100777 ESP Fit Center 2016 is at -1.339020 1.403709 -2.100777 ESP Fit Center 2017 is at -1.749444 1.293736 -2.100777 ESP Fit Center 2018 is at -2.049896 0.993285 -2.100777 ESP Fit Center 2019 is at -2.159868 0.582861 -2.100777 ESP Fit Center 2020 is at -0.628144 0.172436 -2.100777 ESP Fit Center 2021 is at -0.922264 0.582861 -2.209054 ESP Fit Center 2022 is at -1.130642 0.943782 -2.209054 ESP Fit Center 2023 is at -1.547398 0.943782 -2.209054 ESP Fit Center 2024 is at -1.755776 0.582861 -2.209054 ESP Fit Center 2025 is at -1.547398 0.221940 -2.209054 ESP Fit Center 2026 is at -1.130642 0.221940 -2.209054 ESP Fit Center 2027 is at -1.339020 0.582861 -2.245515 ESP Fit Center 2028 is at 0.018783 0.996529 2.490770 ESP Fit Center 2029 is at 0.435539 0.996529 2.454309 ESP Fit Center 2030 is at 0.227161 1.357450 2.454309 ESP Fit Center 2031 is at -0.189595 1.357450 2.454309 ESP Fit Center 2032 is at -0.397973 0.996529 2.454309 ESP Fit Center 2033 is at -0.189595 0.635608 2.454309 ESP Fit Center 2034 is at 0.227161 0.635608 2.454309 ESP Fit Center 2035 is at 0.839631 0.996529 2.346033 ESP Fit Center 2036 is at 0.729659 1.406953 2.346033 ESP Fit Center 2037 is at -0.391641 1.707404 2.346033 ESP Fit Center 2038 is at -0.692092 1.406953 2.346033 ESP Fit Center 2039 is at -0.391641 0.285653 2.346033 ESP Fit Center 2040 is at 0.018783 0.175680 2.346033 ESP Fit Center 2041 is at 0.429207 0.285653 2.346033 ESP Fit Center 2042 is at 1.146414 1.406953 2.169231 ESP Fit Center 2043 is at -0.189595 -0.185240 2.169231 ESP Fit Center 2044 is at -0.900470 1.767874 -1.987691 ESP Fit Center 2045 is at -0.189595 -0.185240 -1.987691 ESP Fit Center 2046 is at 0.839631 0.996529 -2.164492 ESP Fit Center 2047 is at 0.729659 1.406953 -2.164492 ESP Fit Center 2048 is at -0.391641 1.707404 -2.164492 ESP Fit Center 2049 is at -0.692092 1.406953 -2.164492 ESP Fit Center 2050 is at -0.802065 0.996529 -2.164492 ESP Fit Center 2051 is at -0.692092 0.586105 -2.164492 ESP Fit Center 2052 is at -0.391641 0.285653 -2.164492 ESP Fit Center 2053 is at 0.018783 0.175680 -2.164492 ESP Fit Center 2054 is at 0.435539 0.996529 -2.272768 ESP Fit Center 2055 is at 0.227161 1.357450 -2.272768 ESP Fit Center 2056 is at -0.189595 1.357450 -2.272768 ESP Fit Center 2057 is at -0.397973 0.996529 -2.272768 ESP Fit Center 2058 is at -0.189595 0.635608 -2.272768 ESP Fit Center 2059 is at 0.227161 0.635608 -2.272768 ESP Fit Center 2060 is at 0.018783 0.996529 -2.309230 ESP Fit Center 2061 is at 1.155930 0.087329 2.451779 ESP Fit Center 2062 is at 1.572686 0.087329 2.415318 ESP Fit Center 2063 is at 1.364308 0.448250 2.415318 ESP Fit Center 2064 is at 0.947552 0.448250 2.415318 ESP Fit Center 2065 is at 0.739175 0.087329 2.415318 ESP Fit Center 2066 is at 0.947552 -0.273592 2.415318 ESP Fit Center 2067 is at 1.364308 -0.273592 2.415318 ESP Fit Center 2068 is at 1.566354 0.798204 2.307042 ESP Fit Center 2069 is at 1.155930 0.908177 2.307042 ESP Fit Center 2070 is at 0.335082 0.087329 2.307042 ESP Fit Center 2071 is at 0.445055 -0.323096 2.307042 ESP Fit Center 2072 is at 1.866806 -0.323096 2.307042 ESP Fit Center 2073 is at 1.364308 1.269098 2.130240 ESP Fit Center 2074 is at 0.028299 -0.323096 2.130240 ESP Fit Center 2075 is at 0.028299 -0.323096 -2.026682 ESP Fit Center 2076 is at 1.155930 0.908177 -2.203483 ESP Fit Center 2077 is at 0.745506 0.798204 -2.203483 ESP Fit Center 2078 is at 0.335082 0.087329 -2.203483 ESP Fit Center 2079 is at 0.445055 -0.323096 -2.203483 ESP Fit Center 2080 is at 0.745506 -0.623547 -2.203483 ESP Fit Center 2081 is at 1.566354 -0.623547 -2.203483 ESP Fit Center 2082 is at 1.866806 -0.323096 -2.203483 ESP Fit Center 2083 is at 1.572686 0.087329 -2.311759 ESP Fit Center 2084 is at 1.364308 0.448250 -2.311759 ESP Fit Center 2085 is at 0.947552 0.448250 -2.311759 ESP Fit Center 2086 is at 0.739175 0.087329 -2.311759 ESP Fit Center 2087 is at 0.947552 -0.273592 -2.311759 ESP Fit Center 2088 is at 1.364308 -0.273592 -2.311759 ESP Fit Center 2089 is at 1.155930 0.087329 -2.348221 ESP Fit Center 2090 is at 1.204477 -1.331420 2.461442 ESP Fit Center 2091 is at 1.621233 -1.331420 2.424981 ESP Fit Center 2092 is at 1.412855 -0.970499 2.424981 ESP Fit Center 2093 is at 0.996099 -0.970499 2.424981 ESP Fit Center 2094 is at 0.787721 -1.331420 2.424981 ESP Fit Center 2095 is at 0.996099 -1.692341 2.424981 ESP Fit Center 2096 is at 1.412855 -1.692341 2.424981 ESP Fit Center 2097 is at 1.915353 -0.920996 2.316705 ESP Fit Center 2098 is at 1.614901 -0.620545 2.316705 ESP Fit Center 2099 is at 0.794053 -0.620545 2.316705 ESP Fit Center 2100 is at 0.493601 -0.920996 2.316705 ESP Fit Center 2101 is at 0.383629 -1.331420 2.316705 ESP Fit Center 2102 is at 0.493601 -1.741845 2.316705 ESP Fit Center 2103 is at 0.794053 -2.042296 2.316705 ESP Fit Center 2104 is at 1.204477 -2.152269 2.316705 ESP Fit Center 2105 is at 1.614901 -2.042296 2.316705 ESP Fit Center 2106 is at 0.285224 -2.102766 2.139903 ESP Fit Center 2107 is at 0.604477 -2.370651 2.139903 ESP Fit Center 2108 is at 0.996099 -2.513190 2.139903 ESP Fit Center 2109 is at 1.412855 -2.513190 2.139903 ESP Fit Center 2110 is at 0.314838 -2.591752 1.899949 ESP Fit Center 2111 is at 0.687861 -2.785037 1.899949 ESP Fit Center 2112 is at 1.099200 -2.870514 1.899949 ESP Fit Center 2113 is at 1.518347 -2.841844 1.899949 ESP Fit Center 2114 is at 0.285224 -2.923614 1.604133 ESP Fit Center 2115 is at 0.677187 -3.092691 1.604133 ESP Fit Center 2116 is at 1.097577 -3.166817 1.604133 ESP Fit Center 2117 is at -0.067761 -2.975017 1.261442 ESP Fit Center 2118 is at 0.289135 -3.197472 1.261442 ESP Fit Center 2119 is at 0.683505 -3.343531 1.261442 ESP Fit Center 2120 is at 1.099205 -3.407214 1.261442 ESP Fit Center 2121 is at 0.076846 -3.284535 0.882291 ESP Fit Center 2122 is at 0.466853 -3.462645 0.882291 ESP Fit Center 2123 is at 0.883520 -3.563727 0.882291 ESP Fit Center 2124 is at 1.311787 -3.584128 0.882291 ESP Fit Center 2125 is at -0.097589 -3.303967 0.478198 ESP Fit Center 2126 is at 0.275547 -3.504760 0.478198 ESP Fit Center 2127 is at 0.678540 -3.635700 0.478198 ESP Fit Center 2128 is at 1.098437 -3.692579 0.478198 ESP Fit Center 2129 is at -0.338213 -3.169927 0.061442 ESP Fit Center 2130 is at 0.004477 -3.409881 0.061442 ESP Fit Center 2131 is at 0.383629 -3.586683 0.061442 ESP Fit Center 2132 is at 0.787721 -3.694959 0.061442 ESP Fit Center 2133 is at 1.204477 -3.731420 0.061442 ESP Fit Center 2134 is at -0.428876 -3.039774 -0.355313 ESP Fit Center 2135 is at -0.097589 -3.303967 -0.355313 ESP Fit Center 2136 is at 0.275547 -3.504760 -0.355313 ESP Fit Center 2137 is at 0.678540 -3.635700 -0.355313 ESP Fit Center 2138 is at 1.098437 -3.692579 -0.355313 ESP Fit Center 2139 is at -0.272406 -3.035834 -0.759406 ESP Fit Center 2140 is at 0.076846 -3.284535 -0.759406 ESP Fit Center 2141 is at 0.466853 -3.462645 -0.759406 ESP Fit Center 2142 is at 0.883520 -3.563727 -0.759406 ESP Fit Center 2143 is at -0.372572 -2.685273 -1.138558 ESP Fit Center 2144 is at -0.067761 -2.975017 -1.138558 ESP Fit Center 2145 is at 0.289135 -3.197472 -1.138558 ESP Fit Center 2146 is at 0.683505 -3.343531 -1.138558 ESP Fit Center 2147 is at 1.099205 -3.407214 -1.138558 ESP Fit Center 2148 is at -0.057183 -2.668702 -1.481248 ESP Fit Center 2149 is at 0.285224 -2.923614 -1.481248 ESP Fit Center 2150 is at 0.677187 -3.092691 -1.481248 ESP Fit Center 2151 is at 1.097577 -3.166817 -1.481248 ESP Fit Center 2152 is at 0.007795 -2.304994 -1.777064 ESP Fit Center 2153 is at 0.314838 -2.591752 -1.777064 ESP Fit Center 2154 is at 0.687861 -2.785037 -1.777064 ESP Fit Center 2155 is at 1.099200 -2.870514 -1.777064 ESP Fit Center 2156 is at 0.076846 -0.920996 -2.017019 ESP Fit Center 2157 is at 0.004477 -1.331420 -2.017019 ESP Fit Center 2158 is at 0.076846 -1.741845 -2.017019 ESP Fit Center 2159 is at 0.285224 -2.102766 -2.017019 ESP Fit Center 2160 is at 0.604477 -2.370651 -2.017019 ESP Fit Center 2161 is at 0.996099 -2.513190 -2.017019 ESP Fit Center 2162 is at 1.412855 -2.513190 -2.017019 ESP Fit Center 2163 is at 0.493601 -0.920996 -2.193820 ESP Fit Center 2164 is at 0.383629 -1.331420 -2.193820 ESP Fit Center 2165 is at 0.493601 -1.741845 -2.193820 ESP Fit Center 2166 is at 0.794053 -2.042296 -2.193820 ESP Fit Center 2167 is at 1.204477 -2.152269 -2.193820 ESP Fit Center 2168 is at 1.614901 -2.042296 -2.193820 ESP Fit Center 2169 is at 1.621233 -1.331420 -2.302096 ESP Fit Center 2170 is at 1.412855 -0.970499 -2.302096 ESP Fit Center 2171 is at 0.996099 -0.970499 -2.302096 ESP Fit Center 2172 is at 0.787721 -1.331420 -2.302096 ESP Fit Center 2173 is at 0.996099 -1.692341 -2.302096 ESP Fit Center 2174 is at 1.412855 -1.692341 -2.302096 ESP Fit Center 2175 is at 1.204477 -1.331420 -2.338558 ESP Fit Center 2176 is at 2.449309 -1.640370 2.426548 ESP Fit Center 2177 is at 2.866065 -1.640370 2.390086 ESP Fit Center 2178 is at 2.657687 -1.279449 2.390086 ESP Fit Center 2179 is at 2.240932 -1.279449 2.390086 ESP Fit Center 2180 is at 2.032554 -1.640370 2.390086 ESP Fit Center 2181 is at 2.240932 -2.001291 2.390086 ESP Fit Center 2182 is at 2.657687 -2.001291 2.390086 ESP Fit Center 2183 is at 3.270158 -1.640370 2.281810 ESP Fit Center 2184 is at 3.160185 -1.229946 2.281810 ESP Fit Center 2185 is at 2.449309 -0.819521 2.281810 ESP Fit Center 2186 is at 2.038885 -0.929494 2.281810 ESP Fit Center 2187 is at 2.038885 -2.351245 2.281810 ESP Fit Center 2188 is at 2.449309 -2.461218 2.281810 ESP Fit Center 2189 is at 2.859734 -2.351245 2.281810 ESP Fit Center 2190 is at 3.160185 -2.050794 2.281810 ESP Fit Center 2191 is at 3.649309 -1.640370 2.105009 ESP Fit Center 2192 is at 1.849309 -2.679600 2.105009 ESP Fit Center 2193 is at 2.240932 -2.822139 2.105009 ESP Fit Center 2194 is at 2.657687 -2.822139 2.105009 ESP Fit Center 2195 is at 3.049309 -2.679600 2.105009 ESP Fit Center 2196 is at 3.368563 -2.411715 2.105009 ESP Fit Center 2197 is at 3.576941 -2.050794 2.105009 ESP Fit Center 2198 is at 1.559670 -2.900701 1.865054 ESP Fit Center 2199 is at 1.932694 -3.093987 1.865054 ESP Fit Center 2200 is at 2.344032 -3.179464 1.865054 ESP Fit Center 2201 is at 3.502277 -2.767823 1.865054 ESP Fit Center 2202 is at 3.767414 -2.441927 1.865054 ESP Fit Center 2203 is at 3.934793 -2.056583 1.865054 ESP Fit Center 2204 is at 1.530056 -3.232563 1.569238 ESP Fit Center 2205 is at 1.922020 -3.401640 1.569238 ESP Fit Center 2206 is at 1.533967 -3.506421 1.226548 ESP Fit Center 2207 is at 1.321678 -3.593484 -0.794301 ESP Fit Center 2208 is at 1.533967 -3.506421 -1.173452 ESP Fit Center 2209 is at 1.530056 -3.232563 -1.516143 ESP Fit Center 2210 is at 1.922020 -3.401640 -1.516143 ESP Fit Center 2211 is at 1.559670 -2.900701 -1.811959 ESP Fit Center 2212 is at 1.932694 -3.093987 -1.811959 ESP Fit Center 2213 is at 2.344032 -3.179464 -1.811959 ESP Fit Center 2214 is at 3.502277 -2.767823 -1.811959 ESP Fit Center 2215 is at 1.849309 -2.679600 -2.051913 ESP Fit Center 2216 is at 2.240932 -2.822139 -2.051913 ESP Fit Center 2217 is at 2.657687 -2.822139 -2.051913 ESP Fit Center 2218 is at 3.049309 -2.679600 -2.051913 ESP Fit Center 2219 is at 3.368563 -2.411715 -2.051913 ESP Fit Center 2220 is at 3.576941 -2.050794 -2.051913 ESP Fit Center 2221 is at 3.270158 -1.640370 -2.228715 ESP Fit Center 2222 is at 2.038885 -0.929494 -2.228715 ESP Fit Center 2223 is at 1.738434 -2.050794 -2.228715 ESP Fit Center 2224 is at 2.038885 -2.351245 -2.228715 ESP Fit Center 2225 is at 2.449309 -2.461218 -2.228715 ESP Fit Center 2226 is at 2.859734 -2.351245 -2.228715 ESP Fit Center 2227 is at 3.160185 -2.050794 -2.228715 ESP Fit Center 2228 is at 2.866065 -1.640370 -2.336991 ESP Fit Center 2229 is at 2.657687 -1.279449 -2.336991 ESP Fit Center 2230 is at 2.240932 -1.279449 -2.336991 ESP Fit Center 2231 is at 2.032554 -1.640370 -2.336991 ESP Fit Center 2232 is at 2.240932 -2.001291 -2.336991 ESP Fit Center 2233 is at 2.657687 -2.001291 -2.336991 ESP Fit Center 2234 is at 2.449309 -1.640370 -2.373452 ESP Fit Center 2235 is at 3.230293 -0.478485 2.394641 ESP Fit Center 2236 is at 3.647048 -0.478485 2.358180 ESP Fit Center 2237 is at 3.438670 -0.117564 2.358180 ESP Fit Center 2238 is at 3.021915 -0.117564 2.358180 ESP Fit Center 2239 is at 2.813537 -0.478485 2.358180 ESP Fit Center 2240 is at 3.021915 -0.839406 2.358180 ESP Fit Center 2241 is at 3.438670 -0.839406 2.358180 ESP Fit Center 2242 is at 3.230293 0.342363 2.249903 ESP Fit Center 2243 is at 2.409444 -0.478485 2.249903 ESP Fit Center 2244 is at 3.640717 -1.189361 2.249903 ESP Fit Center 2245 is at 3.830293 -1.517715 2.073102 ESP Fit Center 2246 is at 3.640717 0.232391 -2.260621 ESP Fit Center 2247 is at 3.230293 0.342363 -2.260621 ESP Fit Center 2248 is at 2.409444 -0.478485 -2.260621 ESP Fit Center 2249 is at 2.519417 -0.888909 -2.260621 ESP Fit Center 2250 is at 3.230293 -1.299333 -2.260621 ESP Fit Center 2251 is at 3.640717 -1.189361 -2.260621 ESP Fit Center 2252 is at 3.647048 -0.478485 -2.368898 ESP Fit Center 2253 is at 3.438670 -0.117564 -2.368898 ESP Fit Center 2254 is at 3.021915 -0.117564 -2.368898 ESP Fit Center 2255 is at 2.813537 -0.478485 -2.368898 ESP Fit Center 2256 is at 3.021915 -0.839406 -2.368898 ESP Fit Center 2257 is at 3.438670 -0.839406 -2.368898 ESP Fit Center 2258 is at 3.230293 -0.478485 -2.405359 ESP Fit Center 2259 is at 2.370780 0.565212 2.410491 ESP Fit Center 2260 is at 2.787536 0.565212 2.374030 ESP Fit Center 2261 is at 2.579158 0.926133 2.374030 ESP Fit Center 2262 is at 2.162403 0.926133 2.374030 ESP Fit Center 2263 is at 1.954025 0.565212 2.374030 ESP Fit Center 2264 is at 2.162403 0.204291 2.374030 ESP Fit Center 2265 is at 2.579158 0.204291 2.374030 ESP Fit Center 2266 is at 3.191629 0.565212 2.265754 ESP Fit Center 2267 is at 3.081656 0.975636 2.265754 ESP Fit Center 2268 is at 1.960356 1.276087 2.265754 ESP Fit Center 2269 is at 1.659905 0.975636 2.265754 ESP Fit Center 2270 is at 2.370780 -0.255637 2.265754 ESP Fit Center 2271 is at 3.498412 0.975636 2.088952 ESP Fit Center 2272 is at 1.451527 1.336557 2.088952 ESP Fit Center 2273 is at 3.498412 0.975636 -2.067970 ESP Fit Center 2274 is at 1.451527 1.336557 -2.067970 ESP Fit Center 2275 is at 3.191629 0.565212 -2.244771 ESP Fit Center 2276 is at 3.081656 0.975636 -2.244771 ESP Fit Center 2277 is at 1.960356 1.276087 -2.244771 ESP Fit Center 2278 is at 1.659905 0.975636 -2.244771 ESP Fit Center 2279 is at 1.960356 -0.145664 -2.244771 ESP Fit Center 2280 is at 2.370780 -0.255637 -2.244771 ESP Fit Center 2281 is at 2.787536 0.565212 -2.353047 ESP Fit Center 2282 is at 2.579158 0.926133 -2.353047 ESP Fit Center 2283 is at 2.162403 0.926133 -2.353047 ESP Fit Center 2284 is at 1.954025 0.565212 -2.353047 ESP Fit Center 2285 is at 2.162403 0.204291 -2.353047 ESP Fit Center 2286 is at 2.579158 0.204291 -2.353047 ESP Fit Center 2287 is at 2.370780 0.565212 -2.389509 ESP Fit Center 2288 is at 2.638878 1.915181 2.394001 ESP Fit Center 2289 is at 3.055634 1.915181 2.357540 ESP Fit Center 2290 is at 2.847256 2.276102 2.357540 ESP Fit Center 2291 is at 2.430500 2.276102 2.357540 ESP Fit Center 2292 is at 2.222123 1.915181 2.357540 ESP Fit Center 2293 is at 2.430500 1.554260 2.357540 ESP Fit Center 2294 is at 2.847256 1.554260 2.357540 ESP Fit Center 2295 is at 3.459727 1.915181 2.249264 ESP Fit Center 2296 is at 3.349754 2.325605 2.249264 ESP Fit Center 2297 is at 3.049302 2.626057 2.249264 ESP Fit Center 2298 is at 2.638878 2.736029 2.249264 ESP Fit Center 2299 is at 1.928003 1.504757 2.249264 ESP Fit Center 2300 is at 3.049302 1.204306 2.249264 ESP Fit Center 2301 is at 3.349754 1.504757 2.249264 ESP Fit Center 2302 is at 3.838878 1.915181 2.072462 ESP Fit Center 2303 is at 3.766509 2.325605 2.072462 ESP Fit Center 2304 is at 3.558132 2.686526 2.072462 ESP Fit Center 2305 is at 3.238878 2.954412 2.072462 ESP Fit Center 2306 is at 2.847256 3.096950 2.072462 ESP Fit Center 2307 is at 3.558132 1.143836 2.072462 ESP Fit Center 2308 is at 3.766509 1.504757 2.072462 ESP Fit Center 2309 is at 4.181568 1.915181 1.832508 ESP Fit Center 2310 is at 4.124361 2.331394 1.832508 ESP Fit Center 2311 is at 3.956983 2.716738 1.832508 ESP Fit Center 2312 is at 3.691846 3.042635 1.832508 ESP Fit Center 2313 is at 3.348616 3.284913 1.832508 ESP Fit Center 2314 is at 4.124361 1.498968 1.832508 ESP Fit Center 2315 is at 4.477385 1.915181 1.536692 ESP Fit Center 2316 is at 4.427828 2.339170 1.536692 ESP Fit Center 2317 is at 4.281828 2.740301 1.536692 ESP Fit Center 2318 is at 4.047256 3.096950 1.536692 ESP Fit Center 2319 is at 3.736758 3.389890 1.536692 ESP Fit Center 2320 is at 3.367074 3.603328 1.536692 ESP Fit Center 2321 is at 4.717339 1.915181 1.194001 ESP Fit Center 2322 is at 4.674793 2.333572 1.194001 ESP Fit Center 2323 is at 4.548896 2.734834 1.194001 ESP Fit Center 2324 is at 4.344803 3.102540 1.194001 ESP Fit Center 2325 is at 4.070869 3.421635 1.194001 ESP Fit Center 2326 is at 3.738309 3.679055 1.194001 ESP Fit Center 2327 is at 4.894141 1.915181 0.814850 ESP Fit Center 2328 is at 4.853385 2.341992 0.814850 ESP Fit Center 2329 is at 4.732591 2.753377 0.814850 ESP Fit Center 2330 is at 4.536126 3.134468 0.814850 ESP Fit Center 2331 is at 4.271088 3.471490 0.814850 ESP Fit Center 2332 is at 3.947059 3.752264 0.814850 ESP Fit Center 2333 is at 3.575748 3.966640 0.814850 ESP Fit Center 2334 is at 4.964434 2.337207 0.410757 ESP Fit Center 2335 is at 4.851705 2.745669 0.410757 ESP Fit Center 2336 is at 4.667855 3.127438 0.410757 ESP Fit Center 2337 is at 4.418792 3.470245 0.410757 ESP Fit Center 2338 is at 4.112520 3.763070 0.410757 ESP Fit Center 2339 is at 3.758885 3.996503 0.410757 ESP Fit Center 2340 is at 5.002417 2.331937 -0.005999 ESP Fit Center 2341 is at 4.894141 2.736029 -0.005999 ESP Fit Center 2342 is at 4.717339 3.115181 -0.005999 ESP Fit Center 2343 is at 4.477385 3.457871 -0.005999 ESP Fit Center 2344 is at 4.181568 3.753688 -0.005999 ESP Fit Center 2345 is at 3.838878 3.993642 -0.005999 ESP Fit Center 2346 is at 4.964434 2.337207 -0.422754 ESP Fit Center 2347 is at 4.851705 2.745669 -0.422754 ESP Fit Center 2348 is at 4.667855 3.127438 -0.422754 ESP Fit Center 2349 is at 4.418792 3.470245 -0.422754 ESP Fit Center 2350 is at 4.112520 3.763070 -0.422754 ESP Fit Center 2351 is at 3.758885 3.996503 -0.422754 ESP Fit Center 2352 is at 4.732591 2.753377 -0.826847 ESP Fit Center 2353 is at 4.536126 3.134468 -0.826847 ESP Fit Center 2354 is at 4.271088 3.471490 -0.826847 ESP Fit Center 2355 is at 3.947059 3.752264 -0.826847 ESP Fit Center 2356 is at 3.575748 3.966640 -0.826847 ESP Fit Center 2357 is at 4.674793 2.333572 -1.205999 ESP Fit Center 2358 is at 4.548896 2.734834 -1.205999 ESP Fit Center 2359 is at 4.344803 3.102540 -1.205999 ESP Fit Center 2360 is at 4.070869 3.421635 -1.205999 ESP Fit Center 2361 is at 3.738309 3.679055 -1.205999 ESP Fit Center 2362 is at 4.427828 2.339170 -1.548689 ESP Fit Center 2363 is at 4.281828 2.740301 -1.548689 ESP Fit Center 2364 is at 4.047256 3.096950 -1.548689 ESP Fit Center 2365 is at 3.736758 3.389890 -1.548689 ESP Fit Center 2366 is at 3.367074 3.603328 -1.548689 ESP Fit Center 2367 is at 4.181568 1.915181 -1.844505 ESP Fit Center 2368 is at 4.124361 2.331394 -1.844505 ESP Fit Center 2369 is at 3.956983 2.716738 -1.844505 ESP Fit Center 2370 is at 3.691846 3.042635 -1.844505 ESP Fit Center 2371 is at 3.348616 3.284913 -1.844505 ESP Fit Center 2372 is at 3.838878 1.915181 -2.084459 ESP Fit Center 2373 is at 3.766509 2.325605 -2.084459 ESP Fit Center 2374 is at 3.558132 2.686526 -2.084459 ESP Fit Center 2375 is at 3.238878 2.954412 -2.084459 ESP Fit Center 2376 is at 2.847256 3.096950 -2.084459 ESP Fit Center 2377 is at 1.511247 1.504757 -2.084459 ESP Fit Center 2378 is at 3.558132 1.143836 -2.084459 ESP Fit Center 2379 is at 3.766509 1.504757 -2.084459 ESP Fit Center 2380 is at 3.459727 1.915181 -2.261261 ESP Fit Center 2381 is at 3.349754 2.325605 -2.261261 ESP Fit Center 2382 is at 3.049302 2.626057 -2.261261 ESP Fit Center 2383 is at 2.638878 2.736029 -2.261261 ESP Fit Center 2384 is at 1.818030 1.915181 -2.261261 ESP Fit Center 2385 is at 1.928003 1.504757 -2.261261 ESP Fit Center 2386 is at 3.049302 1.204306 -2.261261 ESP Fit Center 2387 is at 3.349754 1.504757 -2.261261 ESP Fit Center 2388 is at 3.055634 1.915181 -2.369537 ESP Fit Center 2389 is at 2.847256 2.276102 -2.369537 ESP Fit Center 2390 is at 2.430500 2.276102 -2.369537 ESP Fit Center 2391 is at 2.222123 1.915181 -2.369537 ESP Fit Center 2392 is at 2.430500 1.554260 -2.369537 ESP Fit Center 2393 is at 2.847256 1.554260 -2.369537 ESP Fit Center 2394 is at 2.638878 1.915181 -2.405999 ESP Fit Center 2395 is at 1.648173 2.726160 2.423696 ESP Fit Center 2396 is at 2.064928 2.726160 2.387234 ESP Fit Center 2397 is at 1.856550 3.087081 2.387234 ESP Fit Center 2398 is at 1.439795 3.087081 2.387234 ESP Fit Center 2399 is at 1.231417 2.726160 2.387234 ESP Fit Center 2400 is at 1.439795 2.365239 2.387234 ESP Fit Center 2401 is at 1.856550 2.365239 2.387234 ESP Fit Center 2402 is at 2.469021 2.726160 2.278958 ESP Fit Center 2403 is at 2.359048 3.136584 2.278958 ESP Fit Center 2404 is at 2.058597 3.437035 2.278958 ESP Fit Center 2405 is at 1.648173 3.547008 2.278958 ESP Fit Center 2406 is at 1.237748 3.437035 2.278958 ESP Fit Center 2407 is at 0.937297 3.136584 2.278958 ESP Fit Center 2408 is at 1.237748 2.015284 2.278958 ESP Fit Center 2409 is at 1.648173 1.905312 2.278958 ESP Fit Center 2410 is at 2.775804 3.136584 2.102157 ESP Fit Center 2411 is at 2.567426 3.497505 2.102157 ESP Fit Center 2412 is at 2.248173 3.765390 2.102157 ESP Fit Center 2413 is at 1.856550 3.907929 2.102157 ESP Fit Center 2414 is at 1.439795 3.907929 2.102157 ESP Fit Center 2415 is at 1.048173 3.765390 2.102157 ESP Fit Center 2416 is at 0.728919 3.497505 2.102157 ESP Fit Center 2417 is at 1.439795 1.544391 2.102157 ESP Fit Center 2418 is at 2.966277 3.527717 1.862202 ESP Fit Center 2419 is at 2.701141 3.853613 1.862202 ESP Fit Center 2420 is at 2.357910 4.095892 1.862202 ESP Fit Center 2421 is at 1.542896 4.265254 1.862202 ESP Fit Center 2422 is at 1.131557 4.179777 1.862202 ESP Fit Center 2423 is at 0.758533 3.986491 1.862202 ESP Fit Center 2424 is at 3.056550 3.907929 1.566386 ESP Fit Center 2425 is at 0.728919 4.318353 1.566386 ESP Fit Center 2426 is at 3.354097 3.913519 1.223696 ESP Fit Center 2427 is at 0.375934 4.369756 1.223696 ESP Fit Center 2428 is at 3.354097 3.913519 -1.176304 ESP Fit Center 2429 is at 0.375934 4.369756 -1.176304 ESP Fit Center 2430 is at 3.056550 3.907929 -1.518995 ESP Fit Center 2431 is at 0.728919 4.318353 -1.518995 ESP Fit Center 2432 is at 0.386513 4.063441 -1.518995 ESP Fit Center 2433 is at 2.966277 3.527717 -1.814811 ESP Fit Center 2434 is at 2.701141 3.853613 -1.814811 ESP Fit Center 2435 is at 2.357910 4.095892 -1.814811 ESP Fit Center 2436 is at 1.131557 4.179777 -1.814811 ESP Fit Center 2437 is at 0.758533 3.986491 -1.814811 ESP Fit Center 2438 is at 2.567426 3.497505 -2.054765 ESP Fit Center 2439 is at 2.248173 3.765390 -2.054765 ESP Fit Center 2440 is at 1.856550 3.907929 -2.054765 ESP Fit Center 2441 is at 1.439795 3.907929 -2.054765 ESP Fit Center 2442 is at 1.048173 3.765390 -2.054765 ESP Fit Center 2443 is at 0.728919 3.497505 -2.054765 ESP Fit Center 2444 is at 1.439795 1.544391 -2.054765 ESP Fit Center 2445 is at 2.359048 3.136584 -2.231567 ESP Fit Center 2446 is at 2.058597 3.437035 -2.231567 ESP Fit Center 2447 is at 1.648173 3.547008 -2.231567 ESP Fit Center 2448 is at 1.237748 3.437035 -2.231567 ESP Fit Center 2449 is at 0.937297 3.136584 -2.231567 ESP Fit Center 2450 is at 0.827324 2.726160 -2.231567 ESP Fit Center 2451 is at 1.237748 2.015284 -2.231567 ESP Fit Center 2452 is at 1.648173 1.905312 -2.231567 ESP Fit Center 2453 is at 2.064928 2.726160 -2.339843 ESP Fit Center 2454 is at 1.856550 3.087081 -2.339843 ESP Fit Center 2455 is at 1.439795 3.087081 -2.339843 ESP Fit Center 2456 is at 1.231417 2.726160 -2.339843 ESP Fit Center 2457 is at 1.439795 2.365239 -2.339843 ESP Fit Center 2458 is at 1.856550 2.365239 -2.339843 ESP Fit Center 2459 is at 1.648173 2.726160 -2.376304 ESP Fit Center 2460 is at 0.288160 2.245760 2.477614 ESP Fit Center 2461 is at 0.704916 2.245760 2.441153 ESP Fit Center 2462 is at 0.496538 2.606681 2.441153 ESP Fit Center 2463 is at 0.079782 2.606681 2.441153 ESP Fit Center 2464 is at -0.128596 2.245760 2.441153 ESP Fit Center 2465 is at 0.079782 1.884839 2.441153 ESP Fit Center 2466 is at 0.496538 1.884839 2.441153 ESP Fit Center 2467 is at 1.109008 2.245760 2.332876 ESP Fit Center 2468 is at 0.698584 2.956635 2.332876 ESP Fit Center 2469 is at 0.288160 3.066608 2.332876 ESP Fit Center 2470 is at -0.122264 2.956635 2.332876 ESP Fit Center 2471 is at -0.422716 2.656184 2.332876 ESP Fit Center 2472 is at -0.532688 2.245760 2.332876 ESP Fit Center 2473 is at -0.422716 1.835336 2.332876 ESP Fit Center 2474 is at 0.698584 1.534884 2.332876 ESP Fit Center 2475 is at 0.999035 1.835336 2.332876 ESP Fit Center 2476 is at 0.496538 3.427529 2.156075 ESP Fit Center 2477 is at 0.079782 3.427529 2.156075 ESP Fit Center 2478 is at -0.311840 3.284990 2.156075 ESP Fit Center 2479 is at -0.631093 3.017105 2.156075 ESP Fit Center 2480 is at -0.839471 2.656184 2.156075 ESP Fit Center 2481 is at -0.911840 2.245760 2.156075 ESP Fit Center 2482 is at 1.207413 1.474415 2.156075 ESP Fit Center 2483 is at 0.182883 3.784854 1.916121 ESP Fit Center 2484 is at -0.228456 3.699377 1.916121 ESP Fit Center 2485 is at -0.601479 3.506091 1.916121 ESP Fit Center 2486 is at -0.908522 3.219333 1.916121 ESP Fit Center 2487 is at -1.126813 2.860369 1.916121 ESP Fit Center 2488 is at -1.240162 2.455823 1.916121 ESP Fit Center 2489 is at 0.181260 4.081156 1.620304 ESP Fit Center 2490 is at -0.239130 4.007030 1.620304 ESP Fit Center 2491 is at -0.631093 3.837953 1.620304 ESP Fit Center 2492 is at -0.973500 3.583041 1.620304 ESP Fit Center 2493 is at -1.247890 3.256036 1.620304 ESP Fit Center 2494 is at -1.439471 2.874566 1.620304 ESP Fit Center 2495 is at 0.182888 4.321553 1.277614 ESP Fit Center 2496 is at -0.232812 4.257870 1.277614 ESP Fit Center 2497 is at -0.627182 4.111811 1.277614 ESP Fit Center 2498 is at -0.984079 3.889356 1.277614 ESP Fit Center 2499 is at -1.288889 3.599612 1.277614 ESP Fit Center 2500 is at -1.529135 3.254441 1.277614 ESP Fit Center 2501 is at -1.694981 2.867974 1.277614 ESP Fit Center 2502 is at -0.032797 4.478067 0.898462 ESP Fit Center 2503 is at -0.449464 4.376984 0.898462 ESP Fit Center 2504 is at -0.839471 4.198874 0.898462 ESP Fit Center 2505 is at -1.188723 3.950173 0.898462 ESP Fit Center 2506 is at -1.484596 3.639870 0.898462 ESP Fit Center 2507 is at -1.716397 3.279181 0.898462 ESP Fit Center 2508 is at -0.237777 4.550040 0.494370 ESP Fit Center 2509 is at -0.640770 4.419099 0.494370 ESP Fit Center 2510 is at -1.013906 4.218306 0.494370 ESP Fit Center 2511 is at -1.345193 3.954113 0.494370 ESP Fit Center 2512 is at -1.623983 3.635013 0.494370 ESP Fit Center 2513 is at -1.841315 3.271261 0.494370 ESP Fit Center 2514 is at -0.128596 4.609298 0.077614 ESP Fit Center 2515 is at -0.532688 4.501022 0.077614 ESP Fit Center 2516 is at -0.911840 4.324221 0.077614 ESP Fit Center 2517 is at -1.254530 4.084266 0.077614 ESP Fit Center 2518 is at -1.550347 3.788450 0.077614 ESP Fit Center 2519 is at -1.790301 3.445760 0.077614 ESP Fit Center 2520 is at -0.237777 4.550040 -0.339142 ESP Fit Center 2521 is at -0.640770 4.419099 -0.339142 ESP Fit Center 2522 is at -1.013906 4.218306 -0.339142 ESP Fit Center 2523 is at -1.345193 3.954113 -0.339142 ESP Fit Center 2524 is at -1.623983 3.635013 -0.339142 ESP Fit Center 2525 is at -1.841315 3.271261 -0.339142 ESP Fit Center 2526 is at -0.032797 4.478067 -0.743234 ESP Fit Center 2527 is at -0.449464 4.376984 -0.743234 ESP Fit Center 2528 is at -0.839471 4.198874 -0.743234 ESP Fit Center 2529 is at -1.188723 3.950173 -0.743234 ESP Fit Center 2530 is at -1.484596 3.639870 -0.743234 ESP Fit Center 2531 is at -1.716397 3.279181 -0.743234 ESP Fit Center 2532 is at 0.182888 4.321553 -1.122386 ESP Fit Center 2533 is at -0.232812 4.257870 -1.122386 ESP Fit Center 2534 is at -0.627182 4.111811 -1.122386 ESP Fit Center 2535 is at -0.984079 3.889356 -1.122386 ESP Fit Center 2536 is at -1.288889 3.599612 -1.122386 ESP Fit Center 2537 is at -1.529135 3.254441 -1.122386 ESP Fit Center 2538 is at -1.694981 2.867974 -1.122386 ESP Fit Center 2539 is at 0.181260 4.081156 -1.465076 ESP Fit Center 2540 is at -0.239130 4.007030 -1.465076 ESP Fit Center 2541 is at -0.631093 3.837953 -1.465076 ESP Fit Center 2542 is at -0.973500 3.583041 -1.465076 ESP Fit Center 2543 is at -1.247890 3.256036 -1.465076 ESP Fit Center 2544 is at -1.439471 2.874566 -1.465076 ESP Fit Center 2545 is at -1.537915 2.459197 -1.465076 ESP Fit Center 2546 is at 0.182883 3.784854 -1.760893 ESP Fit Center 2547 is at -0.228456 3.699377 -1.760893 ESP Fit Center 2548 is at -0.601479 3.506091 -1.760893 ESP Fit Center 2549 is at -0.908522 3.219333 -1.760893 ESP Fit Center 2550 is at -1.126813 2.860369 -1.760893 ESP Fit Center 2551 is at -1.240162 2.455823 -1.760893 ESP Fit Center 2552 is at -1.240162 2.035697 -1.760893 ESP Fit Center 2553 is at 0.496538 3.427529 -2.000847 ESP Fit Center 2554 is at 0.079782 3.427529 -2.000847 ESP Fit Center 2555 is at -0.311840 3.284990 -2.000847 ESP Fit Center 2556 is at -0.631093 3.017105 -2.000847 ESP Fit Center 2557 is at -0.839471 2.656184 -2.000847 ESP Fit Center 2558 is at -0.911840 2.245760 -2.000847 ESP Fit Center 2559 is at -0.839471 1.835336 -2.000847 ESP Fit Center 2560 is at 1.207413 1.474415 -2.000847 ESP Fit Center 2561 is at 0.698584 2.956635 -2.177648 ESP Fit Center 2562 is at 0.288160 3.066608 -2.177648 ESP Fit Center 2563 is at -0.122264 2.956635 -2.177648 ESP Fit Center 2564 is at -0.422716 2.656184 -2.177648 ESP Fit Center 2565 is at -0.532688 2.245760 -2.177648 ESP Fit Center 2566 is at -0.422716 1.835336 -2.177648 ESP Fit Center 2567 is at 0.698584 1.534884 -2.177648 ESP Fit Center 2568 is at 0.999035 1.835336 -2.177648 ESP Fit Center 2569 is at 0.704916 2.245760 -2.285924 ESP Fit Center 2570 is at 0.496538 2.606681 -2.285924 ESP Fit Center 2571 is at 0.079782 2.606681 -2.285924 ESP Fit Center 2572 is at -0.128596 2.245760 -2.285924 ESP Fit Center 2573 is at 0.079782 1.884839 -2.285924 ESP Fit Center 2574 is at 0.496538 1.884839 -2.285924 ESP Fit Center 2575 is at 0.288160 2.245760 -2.322386 ESP Fit Center 2576 is at 5.944138 1.568064 0.498753 ESP Fit Center 2577 is at 5.584702 1.799060 0.498753 ESP Fit Center 2578 is at 5.174747 1.919434 0.498753 ESP Fit Center 2579 is at 6.492831 1.237502 0.134710 ESP Fit Center 2580 is at 6.255934 1.580706 0.134710 ESP Fit Center 2581 is at 5.943788 1.857243 0.134710 ESP Fit Center 2582 is at 5.574532 2.051044 0.134710 ESP Fit Center 2583 is at 5.169627 2.150844 0.134710 ESP Fit Center 2584 is at 6.786046 0.850125 -0.271107 ESP Fit Center 2585 is at 6.647604 1.245767 -0.271107 ESP Fit Center 2586 is at 6.424596 1.600683 -0.271107 ESP Fit Center 2587 is at 6.128202 1.897077 -0.271107 ESP Fit Center 2588 is at 5.773286 2.120085 -0.271107 ESP Fit Center 2589 is at 5.377644 2.258526 -0.271107 ESP Fit Center 2590 is at 6.881115 0.433596 -0.698347 ESP Fit Center 2591 is at 6.836227 0.846340 -0.698347 ESP Fit Center 2592 is at 6.703660 1.239783 -0.698347 ESP Fit Center 2593 is at 6.489614 1.595531 -0.698347 ESP Fit Center 2594 is at 6.204097 1.896948 -0.698347 ESP Fit Center 2595 is at 5.860460 2.129939 -0.698347 ESP Fit Center 2596 is at 5.474770 2.283612 -0.698347 ESP Fit Center 2597 is at 5.065062 2.350781 -0.698347 ESP Fit Center 2598 is at 6.832977 0.433596 -1.125587 ESP Fit Center 2599 is at 6.786046 0.850125 -1.125587 ESP Fit Center 2600 is at 6.647604 1.245767 -1.125587 ESP Fit Center 2601 is at 6.424596 1.600683 -1.125587 ESP Fit Center 2602 is at 6.128202 1.897077 -1.125587 ESP Fit Center 2603 is at 5.773286 2.120085 -1.125587 ESP Fit Center 2604 is at 5.377644 2.258526 -1.125587 ESP Fit Center 2605 is at 4.961115 2.305458 -1.125587 ESP Fit Center 2606 is at 6.786046 0.017068 -1.125587 ESP Fit Center 2607 is at 6.690976 0.433596 -1.531404 ESP Fit Center 2608 is at 6.640709 0.847579 -1.531404 ESP Fit Center 2609 is at 6.492831 1.237502 -1.531404 ESP Fit Center 2610 is at 6.255934 1.580706 -1.531404 ESP Fit Center 2611 is at 5.943788 1.857243 -1.531404 ESP Fit Center 2612 is at 5.574532 2.051044 -1.531404 ESP Fit Center 2613 is at 5.169627 2.150844 -1.531404 ESP Fit Center 2614 is at 4.752604 2.150844 -1.531404 ESP Fit Center 2615 is at 6.640709 0.019614 -1.531404 ESP Fit Center 2616 is at 6.462232 0.433596 -1.895448 ESP Fit Center 2617 is at 6.401426 0.856510 -1.895448 ESP Fit Center 2618 is at 6.223935 1.245161 -1.895448 ESP Fit Center 2619 is at 5.944138 1.568064 -1.895448 ESP Fit Center 2620 is at 5.584702 1.799060 -1.895448 ESP Fit Center 2621 is at 5.174747 1.919434 -1.895448 ESP Fit Center 2622 is at 4.747484 1.919434 -1.895448 ESP Fit Center 2623 is at 4.337529 1.799060 -1.895448 ESP Fit Center 2624 is at 6.401426 0.010683 -1.895448 ESP Fit Center 2625 is at 6.158216 0.433596 -2.199464 ESP Fit Center 2626 is at 6.086022 0.843029 -2.199464 ESP Fit Center 2627 is at 5.878148 1.203078 -2.199464 ESP Fit Center 2628 is at 5.559666 1.470316 -2.199464 ESP Fit Center 2629 is at 5.168990 1.612510 -2.199464 ESP Fit Center 2630 is at 4.753241 1.612510 -2.199464 ESP Fit Center 2631 is at 4.362565 1.470316 -2.199464 ESP Fit Center 2632 is at 4.044083 1.203078 -2.199464 ESP Fit Center 2633 is at 3.836209 0.843029 -2.199464 ESP Fit Center 2634 is at 3.764015 0.433596 -2.199464 ESP Fit Center 2635 is at 5.878148 -0.335885 -2.199464 ESP Fit Center 2636 is at 6.086022 0.024164 -2.199464 ESP Fit Center 2637 is at 5.794172 0.433596 -2.428207 ESP Fit Center 2638 is at 5.682564 0.850125 -2.428207 ESP Fit Center 2639 is at 5.377644 1.155045 -2.428207 ESP Fit Center 2640 is at 4.961115 1.266653 -2.428207 ESP Fit Center 2641 is at 4.544587 1.155045 -2.428207 ESP Fit Center 2642 is at 4.239667 0.850125 -2.428207 ESP Fit Center 2643 is at 4.128059 0.433596 -2.428207 ESP Fit Center 2644 is at 4.239667 0.017068 -2.428207 ESP Fit Center 2645 is at 4.961115 -0.399460 -2.428207 ESP Fit Center 2646 is at 5.377644 -0.287852 -2.428207 ESP Fit Center 2647 is at 5.682564 0.017068 -2.428207 ESP Fit Center 2648 is at 5.388356 0.433596 -2.570209 ESP Fit Center 2649 is at 5.174736 0.803597 -2.570209 ESP Fit Center 2650 is at 4.747495 0.803597 -2.570209 ESP Fit Center 2651 is at 4.533875 0.433596 -2.570209 ESP Fit Center 2652 is at 4.747495 0.063595 -2.570209 ESP Fit Center 2653 is at 5.174736 0.063595 -2.570209 ESP Fit Center 2654 is at 4.961115 0.433596 -2.618347 ESP Fit Center 2655 is at -2.036582 2.115161 1.954831 ESP Fit Center 2656 is at -2.453110 2.003552 1.954831 ESP Fit Center 2657 is at -2.758030 1.698632 1.954831 ESP Fit Center 2658 is at -2.869639 1.282104 1.954831 ESP Fit Center 2659 is at -1.828708 2.461018 1.726087 ESP Fit Center 2660 is at -2.244456 2.461018 1.726087 ESP Fit Center 2661 is at -2.635132 2.318823 1.726087 ESP Fit Center 2662 is at -2.953614 2.051585 1.726087 ESP Fit Center 2663 is at -3.161488 1.691536 1.726087 ESP Fit Center 2664 is at -3.233682 1.282104 1.726087 ESP Fit Center 2665 is at -1.822951 2.767941 1.422071 ESP Fit Center 2666 is at -2.250213 2.767941 1.422071 ESP Fit Center 2667 is at -2.660168 2.647567 1.422071 ESP Fit Center 2668 is at -3.019604 2.416572 1.422071 ESP Fit Center 2669 is at -3.299401 2.093669 1.422071 ESP Fit Center 2670 is at -3.476893 1.705017 1.422071 ESP Fit Center 2671 is at -1.828070 2.999352 1.058027 ESP Fit Center 2672 is at -2.245094 2.999352 1.058027 ESP Fit Center 2673 is at -2.649999 2.899551 1.058027 ESP Fit Center 2674 is at -3.019255 2.705751 1.058027 ESP Fit Center 2675 is at -3.331401 2.429213 1.058027 ESP Fit Center 2676 is at -2.036582 3.153966 0.652211 ESP Fit Center 2677 is at -2.453110 3.107034 0.652211 ESP Fit Center 2678 is at -2.848752 2.968593 0.652211 ESP Fit Center 2679 is at -3.203669 2.745584 0.652211 ESP Fit Center 2680 is at -3.500062 2.449191 0.652211 ESP Fit Center 2681 is at -1.932635 3.199288 0.224970 ESP Fit Center 2682 is at -2.347203 3.176811 0.224970 ESP Fit Center 2683 is at -2.747247 3.065739 0.224970 ESP Fit Center 2684 is at -3.114061 2.871267 0.224970 ESP Fit Center 2685 is at -3.430493 2.602487 0.224970 ESP Fit Center 2686 is at -2.036582 3.153966 -0.202270 ESP Fit Center 2687 is at -2.453110 3.107034 -0.202270 ESP Fit Center 2688 is at -2.848752 2.968593 -0.202270 ESP Fit Center 2689 is at -3.203669 2.745584 -0.202270 ESP Fit Center 2690 is at -2.245094 2.999352 -0.608086 ESP Fit Center 2691 is at -2.649999 2.899551 -0.608086 ESP Fit Center 2692 is at -3.019255 2.705751 -0.608086 ESP Fit Center 2693 is at -1.822951 2.767941 -0.972130 ESP Fit Center 2694 is at -2.250213 2.767941 -0.972130 ESP Fit Center 2695 is at -2.660168 2.647567 -0.972130 ESP Fit Center 2696 is at -3.019604 2.416572 -0.972130 ESP Fit Center 2697 is at -1.828708 2.461018 -1.276146 ESP Fit Center 2698 is at -2.244456 2.461018 -1.276146 ESP Fit Center 2699 is at -2.635132 2.318823 -1.276146 ESP Fit Center 2700 is at -2.453110 2.003552 -1.504890 ESP Fit Center 2701 is at -2.758030 1.698632 -1.504890 ESP Fit Center 2702 is at -1.513526 -0.456767 2.513067 ESP Fit Center 2703 is at -1.827943 -3.178847 0.566284 ESP Fit Center 2704 is at -1.721903 -3.217688 0.149528 ESP Fit Center 2705 is at -1.305148 -3.181227 0.149528 ESP Fit Center 2706 is at -1.827943 -3.178847 -0.267228 ESP Fit Center 2707 is at -1.404638 -3.159836 -0.267228 ESP Fit Center 2708 is at -0.991530 -3.065547 -0.267228 ESP Fit Center 2709 is at 2.415276 -3.351993 1.755505 ESP Fit Center 2710 is at 2.831805 -3.463602 1.755505 ESP Fit Center 2711 is at 3.248333 -3.351993 1.755505 ESP Fit Center 2712 is at 3.553253 -3.047073 1.755505 ESP Fit Center 2713 is at 2.233255 -3.667264 1.526762 ESP Fit Center 2714 is at 2.623930 -3.809459 1.526762 ESP Fit Center 2715 is at 3.039679 -3.809459 1.526762 ESP Fit Center 2716 is at 3.430355 -3.667264 1.526762 ESP Fit Center 2717 is at 3.748837 -3.400026 1.526762 ESP Fit Center 2718 is at 1.848783 -3.765013 1.222746 ESP Fit Center 2719 is at 2.208218 -3.996008 1.222746 ESP Fit Center 2720 is at 2.618174 -4.116382 1.222746 ESP Fit Center 2721 is at 3.045436 -4.116382 1.222746 ESP Fit Center 2722 is at 3.455391 -3.996008 1.222746 ESP Fit Center 2723 is at 3.814827 -3.765013 1.222746 ESP Fit Center 2724 is at 1.536986 -3.777654 0.858702 ESP Fit Center 2725 is at 1.849132 -4.054192 0.858702 ESP Fit Center 2726 is at 2.218388 -4.247992 0.858702 ESP Fit Center 2727 is at 2.623293 -4.347792 0.858702 ESP Fit Center 2728 is at 3.040316 -4.347792 0.858702 ESP Fit Center 2729 is at 3.445222 -4.247992 0.858702 ESP Fit Center 2730 is at 3.814477 -4.054192 0.858702 ESP Fit Center 2731 is at 1.368324 -3.797631 0.452885 ESP Fit Center 2732 is at 1.664718 -4.094025 0.452885 ESP Fit Center 2733 is at 2.019634 -4.317034 0.452885 ESP Fit Center 2734 is at 2.415276 -4.455475 0.452885 ESP Fit Center 2735 is at 2.831805 -4.502406 0.452885 ESP Fit Center 2736 is at 3.248333 -4.455475 0.452885 ESP Fit Center 2737 is at 3.643975 -4.317034 0.452885 ESP Fit Center 2738 is at 3.998891 -4.094025 0.452885 ESP Fit Center 2739 is at 1.437893 -3.950928 0.025645 ESP Fit Center 2740 is at 1.754326 -4.219708 0.025645 ESP Fit Center 2741 is at 2.121139 -4.414180 0.025645 ESP Fit Center 2742 is at 2.521183 -4.525252 0.025645 ESP Fit Center 2743 is at 2.935751 -4.547729 0.025645 ESP Fit Center 2744 is at 3.345459 -4.480561 0.025645 ESP Fit Center 2745 is at 3.731149 -4.326888 0.025645 ESP Fit Center 2746 is at 4.074786 -4.093896 0.025645 ESP Fit Center 2747 is at 1.368324 -3.797631 -0.401595 ESP Fit Center 2748 is at 1.664718 -4.094025 -0.401595 ESP Fit Center 2749 is at 2.019634 -4.317034 -0.401595 ESP Fit Center 2750 is at 2.415276 -4.455475 -0.401595 ESP Fit Center 2751 is at 2.831805 -4.502406 -0.401595 ESP Fit Center 2752 is at 3.248333 -4.455475 -0.401595 ESP Fit Center 2753 is at 3.643975 -4.317034 -0.401595 ESP Fit Center 2754 is at 3.998891 -4.094025 -0.401595 ESP Fit Center 2755 is at 1.536986 -3.777654 -0.807412 ESP Fit Center 2756 is at 1.849132 -4.054192 -0.807412 ESP Fit Center 2757 is at 2.218388 -4.247992 -0.807412 ESP Fit Center 2758 is at 2.623293 -4.347792 -0.807412 ESP Fit Center 2759 is at 3.040316 -4.347792 -0.807412 ESP Fit Center 2760 is at 3.445222 -4.247992 -0.807412 ESP Fit Center 2761 is at 3.814477 -4.054192 -0.807412 ESP Fit Center 2762 is at 4.126624 -3.777654 -0.807412 ESP Fit Center 2763 is at 1.848783 -3.765013 -1.171455 ESP Fit Center 2764 is at 2.208218 -3.996008 -1.171455 ESP Fit Center 2765 is at 2.618174 -4.116382 -1.171455 ESP Fit Center 2766 is at 3.045436 -4.116382 -1.171455 ESP Fit Center 2767 is at 3.455391 -3.996008 -1.171455 ESP Fit Center 2768 is at 3.814827 -3.765013 -1.171455 ESP Fit Center 2769 is at 4.094624 -3.442110 -1.171455 ESP Fit Center 2770 is at 2.233255 -3.667264 -1.475471 ESP Fit Center 2771 is at 2.623930 -3.809459 -1.475471 ESP Fit Center 2772 is at 3.039679 -3.809459 -1.475471 ESP Fit Center 2773 is at 3.430355 -3.667264 -1.475471 ESP Fit Center 2774 is at 3.748837 -3.400026 -1.475471 ESP Fit Center 2775 is at 2.415276 -3.351993 -1.704215 ESP Fit Center 2776 is at 2.831805 -3.463602 -1.704215 ESP Fit Center 2777 is at 3.248333 -3.351993 -1.704215 ESP Fit Center 2778 is at 3.553253 -3.047073 -1.704215 ESP Fit Center 2779 is at 2.552695 4.187499 1.740205 ESP Fit Center 2780 is at 2.247775 4.492419 1.740205 ESP Fit Center 2781 is at 1.831247 4.604027 1.740205 ESP Fit Center 2782 is at 1.414718 4.492419 1.740205 ESP Fit Center 2783 is at 2.956153 4.180403 1.511461 ESP Fit Center 2784 is at 2.748279 4.540452 1.511461 ESP Fit Center 2785 is at 2.429797 4.807690 1.511461 ESP Fit Center 2786 is at 2.039121 4.949884 1.511461 ESP Fit Center 2787 is at 1.623372 4.949884 1.511461 ESP Fit Center 2788 is at 1.232696 4.807690 1.511461 ESP Fit Center 2789 is at 0.914215 4.540452 1.511461 ESP Fit Center 2790 is at 3.271557 4.193884 1.207445 ESP Fit Center 2791 is at 3.094066 4.582535 1.207445 ESP Fit Center 2792 is at 2.814269 4.905438 1.207445 ESP Fit Center 2793 is at 2.454833 5.136434 1.207445 ESP Fit Center 2794 is at 2.044878 5.256807 1.207445 ESP Fit Center 2795 is at 1.617616 5.256807 1.207445 ESP Fit Center 2796 is at 1.207660 5.136434 1.207445 ESP Fit Center 2797 is at 0.848224 4.905438 1.207445 ESP Fit Center 2798 is at 0.568427 4.582535 1.207445 ESP Fit Center 2799 is at 3.510840 4.184953 0.843401 ESP Fit Center 2800 is at 3.362962 4.574876 0.843401 ESP Fit Center 2801 is at 3.126066 4.918080 0.843401 ESP Fit Center 2802 is at 2.813919 5.194617 0.843401 ESP Fit Center 2803 is at 2.444664 5.388418 0.843401 ESP Fit Center 2804 is at 2.039758 5.488218 0.843401 ESP Fit Center 2805 is at 1.622735 5.488218 0.843401 ESP Fit Center 2806 is at 1.217830 5.388418 0.843401 ESP Fit Center 2807 is at 0.848574 5.194617 0.843401 ESP Fit Center 2808 is at 0.536428 4.918080 0.843401 ESP Fit Center 2809 is at 0.299532 4.574876 0.843401 ESP Fit Center 2810 is at 3.656177 4.187499 0.437585 ESP Fit Center 2811 is at 3.517736 4.583141 0.437585 ESP Fit Center 2812 is at 3.294727 4.938057 0.437585 ESP Fit Center 2813 is at 2.998333 5.234451 0.437585 ESP Fit Center 2814 is at 2.643417 5.457459 0.437585 ESP Fit Center 2815 is at 2.247775 5.595900 0.437585 ESP Fit Center 2816 is at 1.831247 5.642832 0.437585 ESP Fit Center 2817 is at 1.414718 5.595900 0.437585 ESP Fit Center 2818 is at 1.019076 5.457459 0.437585 ESP Fit Center 2819 is at 0.664160 5.234451 0.437585 ESP Fit Center 2820 is at 0.367766 4.938057 0.437585 ESP Fit Center 2821 is at 3.706358 4.183713 0.010345 ESP Fit Center 2822 is at 3.573791 4.577157 0.010345 ESP Fit Center 2823 is at 3.359745 4.932905 0.010345 ESP Fit Center 2824 is at 3.074228 5.234321 0.010345 ESP Fit Center 2825 is at 2.730591 5.467313 0.010345 ESP Fit Center 2826 is at 2.344901 5.620986 0.010345 ESP Fit Center 2827 is at 1.935193 5.688154 0.010345 ESP Fit Center 2828 is at 1.520625 5.665677 0.010345 ESP Fit Center 2829 is at 1.120581 5.554606 0.010345 ESP Fit Center 2830 is at 0.753768 5.360133 0.010345 ESP Fit Center 2831 is at 0.437335 5.091353 0.010345 ESP Fit Center 2832 is at 0.186081 4.760834 0.010345 ESP Fit Center 2833 is at 3.656177 4.187499 -0.416896 ESP Fit Center 2834 is at 3.517736 4.583141 -0.416896 ESP Fit Center 2835 is at 3.294727 4.938057 -0.416896 ESP Fit Center 2836 is at 2.998333 5.234451 -0.416896 ESP Fit Center 2837 is at 2.643417 5.457459 -0.416896 ESP Fit Center 2838 is at 2.247775 5.595900 -0.416896 ESP Fit Center 2839 is at 1.831247 5.642832 -0.416896 ESP Fit Center 2840 is at 1.414718 5.595900 -0.416896 ESP Fit Center 2841 is at 1.019076 5.457459 -0.416896 ESP Fit Center 2842 is at 0.664160 5.234451 -0.416896 ESP Fit Center 2843 is at 0.367766 4.938057 -0.416896 ESP Fit Center 2844 is at 3.510840 4.184953 -0.822712 ESP Fit Center 2845 is at 3.362962 4.574876 -0.822712 ESP Fit Center 2846 is at 3.126066 4.918080 -0.822712 ESP Fit Center 2847 is at 2.813919 5.194617 -0.822712 ESP Fit Center 2848 is at 2.444664 5.388418 -0.822712 ESP Fit Center 2849 is at 2.039758 5.488218 -0.822712 ESP Fit Center 2850 is at 1.622735 5.488218 -0.822712 ESP Fit Center 2851 is at 1.217830 5.388418 -0.822712 ESP Fit Center 2852 is at 0.848574 5.194617 -0.822712 ESP Fit Center 2853 is at 0.536428 4.918080 -0.822712 ESP Fit Center 2854 is at 0.299532 4.574876 -0.822712 ESP Fit Center 2855 is at 3.271557 4.193884 -1.186756 ESP Fit Center 2856 is at 3.094066 4.582535 -1.186756 ESP Fit Center 2857 is at 2.814269 4.905438 -1.186756 ESP Fit Center 2858 is at 2.454833 5.136434 -1.186756 ESP Fit Center 2859 is at 2.044878 5.256807 -1.186756 ESP Fit Center 2860 is at 1.617616 5.256807 -1.186756 ESP Fit Center 2861 is at 1.207660 5.136434 -1.186756 ESP Fit Center 2862 is at 0.848224 4.905438 -1.186756 ESP Fit Center 2863 is at 0.568427 4.582535 -1.186756 ESP Fit Center 2864 is at 2.956153 4.180403 -1.490772 ESP Fit Center 2865 is at 2.748279 4.540452 -1.490772 ESP Fit Center 2866 is at 2.429797 4.807690 -1.490772 ESP Fit Center 2867 is at 2.039121 4.949884 -1.490772 ESP Fit Center 2868 is at 1.623372 4.949884 -1.490772 ESP Fit Center 2869 is at 1.232696 4.807690 -1.490772 ESP Fit Center 2870 is at 0.914215 4.540452 -1.490772 ESP Fit Center 2871 is at 2.552695 4.187499 -1.719516 ESP Fit Center 2872 is at 2.247775 4.492419 -1.719516 ESP Fit Center 2873 is at 1.831247 4.604027 -1.719516 ESP Fit Center 2874 is at 1.414718 4.492419 -1.719516 ESP Fit Center 2875 is at 5.021195 -0.156350 2.896688 ESP Fit Center 2876 is at 5.448435 -0.156350 2.848549 ESP Fit Center 2877 is at 5.234815 0.213650 2.848549 ESP Fit Center 2878 is at 4.807575 0.213650 2.848549 ESP Fit Center 2879 is at 4.593955 -0.156350 2.848549 ESP Fit Center 2880 is at 4.807575 -0.526351 2.848549 ESP Fit Center 2881 is at 5.234815 -0.526351 2.848549 ESP Fit Center 2882 is at 5.854252 -0.156350 2.706548 ESP Fit Center 2883 is at 5.742643 0.260178 2.706548 ESP Fit Center 2884 is at 5.437723 0.565098 2.706548 ESP Fit Center 2885 is at 5.021195 0.676706 2.706548 ESP Fit Center 2886 is at 4.604667 0.565098 2.706548 ESP Fit Center 2887 is at 4.299747 0.260178 2.706548 ESP Fit Center 2888 is at 4.188138 -0.156350 2.706548 ESP Fit Center 2889 is at 4.299747 -0.572879 2.706548 ESP Fit Center 2890 is at 4.604667 -0.877799 2.706548 ESP Fit Center 2891 is at 5.021195 -0.989407 2.706548 ESP Fit Center 2892 is at 5.437723 -0.877799 2.706548 ESP Fit Center 2893 is at 5.742643 -0.572879 2.706548 ESP Fit Center 2894 is at 6.218295 -0.156350 2.477804 ESP Fit Center 2895 is at 6.146101 0.253082 2.477804 ESP Fit Center 2896 is at 5.938227 0.613131 2.477804 ESP Fit Center 2897 is at 5.619745 0.880369 2.477804 ESP Fit Center 2898 is at 5.229069 1.022563 2.477804 ESP Fit Center 2899 is at 4.813321 1.022563 2.477804 ESP Fit Center 2900 is at 4.422645 0.880369 2.477804 ESP Fit Center 2901 is at 4.104163 0.613131 2.477804 ESP Fit Center 2902 is at 3.896289 0.253082 2.477804 ESP Fit Center 2903 is at 3.824095 -0.156350 2.477804 ESP Fit Center 2904 is at 3.896289 -0.565783 2.477804 ESP Fit Center 2905 is at 4.104163 -0.925832 2.477804 ESP Fit Center 2906 is at 4.422645 -1.193070 2.477804 ESP Fit Center 2907 is at 4.813321 -1.335264 2.477804 ESP Fit Center 2908 is at 5.229069 -1.335264 2.477804 ESP Fit Center 2909 is at 5.619745 -1.193070 2.477804 ESP Fit Center 2910 is at 5.938227 -0.925832 2.477804 ESP Fit Center 2911 is at 6.146101 -0.565783 2.477804 ESP Fit Center 2912 is at 6.522311 -0.156350 2.173788 ESP Fit Center 2913 is at 6.461506 0.266563 2.173788 ESP Fit Center 2914 is at 6.284015 0.655214 2.173788 ESP Fit Center 2915 is at 6.004217 0.978118 2.173788 ESP Fit Center 2916 is at 5.644781 1.209113 2.173788 ESP Fit Center 2917 is at 5.234826 1.329487 2.173788 ESP Fit Center 2918 is at 4.807564 1.329487 2.173788 ESP Fit Center 2919 is at 4.397609 1.209113 2.173788 ESP Fit Center 2920 is at 4.038173 0.978118 2.173788 ESP Fit Center 2921 is at 3.758376 0.655214 2.173788 ESP Fit Center 2922 is at 4.038173 -1.290819 2.173788 ESP Fit Center 2923 is at 4.397609 -1.521814 2.173788 ESP Fit Center 2924 is at 4.807564 -1.642188 2.173788 ESP Fit Center 2925 is at 5.234826 -1.642188 2.173788 ESP Fit Center 2926 is at 5.644781 -1.521814 2.173788 ESP Fit Center 2927 is at 6.004217 -1.290819 2.173788 ESP Fit Center 2928 is at 6.284015 -0.967915 2.173788 ESP Fit Center 2929 is at 6.461506 -0.579264 2.173788 ESP Fit Center 2930 is at 6.751055 -0.156350 1.809744 ESP Fit Center 2931 is at 6.700789 0.257632 1.809744 ESP Fit Center 2932 is at 6.552910 0.647556 1.809744 ESP Fit Center 2933 is at 6.316014 0.990759 1.809744 ESP Fit Center 2934 is at 6.003868 1.267297 1.809744 ESP Fit Center 2935 is at 5.634612 1.461097 1.809744 ESP Fit Center 2936 is at 5.229707 1.560897 1.809744 ESP Fit Center 2937 is at 4.812683 1.560897 1.809744 ESP Fit Center 2938 is at 4.407778 1.461097 1.809744 ESP Fit Center 2939 is at 6.003868 -1.579998 1.809744 ESP Fit Center 2940 is at 6.316014 -1.303460 1.809744 ESP Fit Center 2941 is at 6.552910 -0.960257 1.809744 ESP Fit Center 2942 is at 6.700789 -0.570333 1.809744 ESP Fit Center 2943 is at 6.893057 -0.156350 1.403928 ESP Fit Center 2944 is at 6.846125 0.260178 1.403928 ESP Fit Center 2945 is at 6.707684 0.655820 1.403928 ESP Fit Center 2946 is at 6.484675 1.010736 1.403928 ESP Fit Center 2947 is at 6.188282 1.307130 1.403928 ESP Fit Center 2948 is at 5.833365 1.530139 1.403928 ESP Fit Center 2949 is at 5.437723 1.668580 1.403928 ESP Fit Center 2950 is at 5.021195 1.715511 1.403928 ESP Fit Center 2951 is at 4.604667 1.668580 1.403928 ESP Fit Center 2952 is at 6.484675 -1.323437 1.403928 ESP Fit Center 2953 is at 6.707684 -0.968521 1.403928 ESP Fit Center 2954 is at 6.846125 -0.572879 1.403928 ESP Fit Center 2955 is at 6.941195 -0.156350 0.976688 ESP Fit Center 2956 is at 6.896307 0.256393 0.976688 ESP Fit Center 2957 is at 6.763740 0.649837 0.976688 ESP Fit Center 2958 is at 6.549694 1.005584 0.976688 ESP Fit Center 2959 is at 6.264177 1.307001 0.976688 ESP Fit Center 2960 is at 5.920539 1.539993 0.976688 ESP Fit Center 2961 is at 5.534849 1.693665 0.976688 ESP Fit Center 2962 is at 5.125142 1.760834 0.976688 ESP Fit Center 2963 is at 6.896307 -0.569094 0.976688 ESP Fit Center 2964 is at 5.019625 -2.351643 2.088975 ESP Fit Center 2965 is at 5.446865 -2.351643 2.040836 ESP Fit Center 2966 is at 5.233245 -1.981642 2.040836 ESP Fit Center 2967 is at 4.806004 -1.981642 2.040836 ESP Fit Center 2968 is at 4.592384 -2.351643 2.040836 ESP Fit Center 2969 is at 4.806004 -2.721644 2.040836 ESP Fit Center 2970 is at 5.233245 -2.721644 2.040836 ESP Fit Center 2971 is at 5.852681 -2.351643 1.898835 ESP Fit Center 2972 is at 5.741073 -1.935115 1.898835 ESP Fit Center 2973 is at 4.298176 -1.935115 1.898835 ESP Fit Center 2974 is at 4.186568 -2.351643 1.898835 ESP Fit Center 2975 is at 4.298176 -2.768171 1.898835 ESP Fit Center 2976 is at 4.603096 -3.073091 1.898835 ESP Fit Center 2977 is at 5.019625 -3.184700 1.898835 ESP Fit Center 2978 is at 5.436153 -3.073091 1.898835 ESP Fit Center 2979 is at 5.741073 -2.768171 1.898835 ESP Fit Center 2980 is at 6.216725 -2.351643 1.670091 ESP Fit Center 2981 is at 6.144531 -1.942211 1.670091 ESP Fit Center 2982 is at 3.894718 -2.761075 1.670091 ESP Fit Center 2983 is at 4.102592 -3.121124 1.670091 ESP Fit Center 2984 is at 4.421074 -3.388362 1.670091 ESP Fit Center 2985 is at 4.811750 -3.530557 1.670091 ESP Fit Center 2986 is at 5.227499 -3.530557 1.670091 ESP Fit Center 2987 is at 5.618175 -3.388362 1.670091 ESP Fit Center 2988 is at 5.936657 -3.121124 1.670091 ESP Fit Center 2989 is at 6.144531 -2.761075 1.670091 ESP Fit Center 2990 is at 6.520741 -2.351643 1.366075 ESP Fit Center 2991 is at 4.036602 -3.486111 1.366075 ESP Fit Center 2992 is at 4.396038 -3.717107 1.366075 ESP Fit Center 2993 is at 4.805993 -3.837480 1.366075 ESP Fit Center 2994 is at 5.233256 -3.837480 1.366075 ESP Fit Center 2995 is at 5.643211 -3.717107 1.366075 ESP Fit Center 2996 is at 6.002647 -3.486111 1.366075 ESP Fit Center 2997 is at 6.282444 -3.163208 1.366075 ESP Fit Center 2998 is at 6.459935 -2.774556 1.366075 ESP Fit Center 2999 is at 4.036952 -3.775290 1.002031 ESP Fit Center 3000 is at 4.406208 -3.969090 1.002031 ESP Fit Center 3001 is at 4.811113 -4.068891 1.002031 ESP Fit Center 3002 is at 5.228136 -4.068891 1.002031 ESP Fit Center 3003 is at 5.633041 -3.969090 1.002031 ESP Fit Center 3004 is at 6.002297 -3.775290 1.002031 ESP Fit Center 3005 is at 6.314444 -3.498753 1.002031 ESP Fit Center 3006 is at 6.551340 -3.155549 1.002031 ESP Fit Center 3007 is at 6.699218 -2.765626 1.002031 ESP Fit Center 3008 is at 4.207454 -4.038132 0.596215 ESP Fit Center 3009 is at 4.603096 -4.176573 0.596215 ESP Fit Center 3010 is at 5.019625 -4.223505 0.596215 ESP Fit Center 3011 is at 5.436153 -4.176573 0.596215 ESP Fit Center 3012 is at 5.831795 -4.038132 0.596215 ESP Fit Center 3013 is at 6.186711 -3.815123 0.596215 ESP Fit Center 3014 is at 6.483105 -3.518730 0.596215 ESP Fit Center 3015 is at 6.706114 -3.163813 0.596215 ESP Fit Center 3016 is at 4.308959 -4.135278 0.168975 ESP Fit Center 3017 is at 4.709003 -4.246350 0.168975 ESP Fit Center 3018 is at 5.123571 -4.268827 0.168975 ESP Fit Center 3019 is at 5.533279 -4.201659 0.168975 ESP Fit Center 3020 is at 5.918969 -4.047986 0.168975 ESP Fit Center 3021 is at 6.262606 -3.814994 0.168975 ESP Fit Center 3022 is at 6.548123 -3.513577 0.168975 ESP Fit Center 3023 is at 6.762169 -3.157830 0.168975 ESP Fit Center 3024 is at 4.207454 -4.038132 -0.258266 ESP Fit Center 3025 is at 4.603096 -4.176573 -0.258266 ESP Fit Center 3026 is at 5.019625 -4.223505 -0.258266 ESP Fit Center 3027 is at 5.436153 -4.176573 -0.258266 ESP Fit Center 3028 is at 5.831795 -4.038132 -0.258266 ESP Fit Center 3029 is at 6.186711 -3.815123 -0.258266 ESP Fit Center 3030 is at 6.483105 -3.518730 -0.258266 ESP Fit Center 3031 is at 4.406208 -3.969090 -0.664082 ESP Fit Center 3032 is at 4.811113 -4.068891 -0.664082 ESP Fit Center 3033 is at 5.228136 -4.068891 -0.664082 ESP Fit Center 3034 is at 5.633041 -3.969090 -0.664082 ESP Fit Center 3035 is at 6.002297 -3.775290 -0.664082 ESP Fit Center 3036 is at 4.396038 -3.717107 -1.028126 ESP Fit Center 3037 is at 4.805993 -3.837480 -1.028126 ESP Fit Center 3038 is at 5.233256 -3.837480 -1.028126 ESP Fit Center 3039 is at -4.377317 -1.994520 2.464059 ESP Fit Center 3040 is at -4.070274 -2.281278 2.464059 ESP Fit Center 3041 is at -2.866765 -2.531370 2.464059 ESP Fit Center 3042 is at -2.470897 -2.390679 2.464059 ESP Fit Center 3043 is at -2.127667 -2.148401 2.464059 ESP Fit Center 3044 is at -4.716685 -2.031223 2.168242 ESP Fit Center 3045 is at -2.452439 -2.709093 2.168242 ESP Fit Center 3046 is at -2.082755 -2.495656 2.168242 ESP Fit Center 3047 is at -2.081204 -2.784821 1.825552 ESP Fit Center 3048 is at -2.766719 0.892752 -1.834937 ESP Fit Center 3049 is at -3.122128 0.838436 -2.130753 ESP Fit Center 3050 is at -3.465358 1.080714 -2.130753 ESP Fit Center 3051 is at -4.280373 1.250077 -2.130753 ESP Fit Center 3052 is at -4.691712 1.164599 -2.130753 ESP Fit Center 3053 is at -6.792514 -1.502787 2.071893 ESP Fit Center 3054 is at -6.485471 -1.789545 2.071893 ESP Fit Center 3055 is at -5.281962 -2.039637 2.071893 ESP Fit Center 3056 is at -4.886094 -1.898945 2.071893 ESP Fit Center 3057 is at -7.323463 -1.158020 1.776076 ESP Fit Center 3058 is at -7.131882 -1.539489 1.776076 ESP Fit Center 3059 is at -7.578973 0.093001 1.433386 ESP Fit Center 3060 is at -7.663629 -0.318939 1.433386 ESP Fit Center 3061 is at -7.663629 -0.739488 1.433386 ESP Fit Center 3062 is at -7.578973 -1.151428 1.433386 ESP Fit Center 3063 is at -7.413127 -1.537895 1.433386 ESP Fit Center 3064 is at -7.840882 -0.743590 1.054234 ESP Fit Center 3065 is at -7.759740 -1.164594 1.054234 ESP Fit Center 3066 is at -7.600389 -1.562634 1.054234 ESP Fit Center 3067 is at -5.701872 1.831945 0.650141 ESP Fit Center 3068 is at -7.874195 -1.158002 0.650141 ESP Fit Center 3069 is at -7.725307 -1.554714 0.650141 ESP Fit Center 3070 is at -7.243967 1.088342 1.301359 ESP Fit Center 3071 is at -7.535919 0.768087 1.301359 ESP Fit Center 3072 is at -7.692466 0.363992 1.301359 ESP Fit Center 3073 is at -6.748100 1.641032 1.052253 ESP Fit Center 3074 is at -7.160230 1.520019 1.052253 ESP Fit Center 3075 is at -7.521572 1.287799 1.052253 ESP Fit Center 3076 is at -7.802853 0.963183 1.052253 ESP Fit Center 3077 is at -7.981286 0.572470 1.052253 ESP Fit Center 3078 is at -8.042414 0.147314 1.052253 ESP Fit Center 3079 is at -7.981286 -0.277843 1.052253 ESP Fit Center 3080 is at -6.222930 1.907715 0.746775 ESP Fit Center 3081 is at -6.637273 1.931848 0.746775 ESP Fit Center 3082 is at -7.046013 1.859776 0.746775 ESP Fit Center 3083 is at -7.427115 1.695385 0.746775 ESP Fit Center 3084 is at -7.760033 1.447537 0.746775 ESP Fit Center 3085 is at -8.026819 1.129593 0.746775 ESP Fit Center 3086 is at -8.213091 0.758695 0.746775 ESP Fit Center 3087 is at -8.308808 0.354836 0.746775 ESP Fit Center 3088 is at -8.308808 -0.060209 0.746775 ESP Fit Center 3089 is at -8.213091 -0.464068 0.746775 ESP Fit Center 3090 is at -8.026819 -0.834966 0.746775 ESP Fit Center 3091 is at -5.530753 1.883838 0.395327 ESP Fit Center 3092 is at -5.913706 2.054339 0.395327 ESP Fit Center 3093 is at -6.323739 2.141495 0.395327 ESP Fit Center 3094 is at -6.742933 2.141495 0.395327 ESP Fit Center 3095 is at -7.152966 2.054339 0.395327 ESP Fit Center 3096 is at -7.535919 1.883838 0.395327 ESP Fit Center 3097 is at -7.875054 1.637442 0.395327 ESP Fit Center 3098 is at -8.155549 1.325920 0.395327 ESP Fit Center 3099 is at -8.365146 0.962888 0.395327 ESP Fit Center 3100 is at -8.494684 0.564211 0.395327 ESP Fit Center 3101 is at -8.538502 0.147314 0.395327 ESP Fit Center 3102 is at -8.494684 -0.269584 0.395327 ESP Fit Center 3103 is at -8.365146 -0.668261 0.395327 ESP Fit Center 3104 is at -8.155549 -1.031293 0.395327 ESP Fit Center 3105 is at -7.875054 -1.342815 0.395327 ESP Fit Center 3106 is at -5.708848 2.137802 0.009878 ESP Fit Center 3107 is at -6.113016 2.260405 0.009878 ESP Fit Center 3108 is at -6.533336 2.301803 0.009878 ESP Fit Center 3109 is at -6.953656 2.260405 0.009878 ESP Fit Center 3110 is at -7.357823 2.137802 0.009878 ESP Fit Center 3111 is at -7.730306 1.938706 0.009878 ESP Fit Center 3112 is at -8.056790 1.670768 0.009878 ESP Fit Center 3113 is at -8.324728 1.344284 0.009878 ESP Fit Center 3114 is at -8.523825 0.971801 0.009878 ESP Fit Center 3115 is at -8.646427 0.567634 0.009878 ESP Fit Center 3116 is at -8.687825 0.147314 0.009878 ESP Fit Center 3117 is at -8.646427 -0.273007 0.009878 ESP Fit Center 3118 is at -8.523825 -0.677174 0.009878 ESP Fit Center 3119 is at -8.324728 -1.049657 0.009878 ESP Fit Center 3120 is at -8.056790 -1.376141 0.009878 ESP Fit Center 3121 is at -7.730306 -1.644079 0.009878 ESP Fit Center 3122 is at -5.606776 2.176197 -0.396446 ESP Fit Center 3123 is at -6.007489 2.314885 -0.396446 ESP Fit Center 3124 is at -6.427207 2.375232 -0.396446 ESP Fit Center 3125 is at -6.850761 2.355055 -0.396446 ESP Fit Center 3126 is at -7.262843 2.255085 -0.396446 ESP Fit Center 3127 is at -7.648558 2.078935 -0.396446 ESP Fit Center 3128 is at -7.993966 1.832971 -0.396446 ESP Fit Center 3129 is at -8.286584 1.526083 -0.396446 ESP Fit Center 3130 is at -8.515834 1.169362 -0.396446 ESP Fit Center 3131 is at -8.673432 0.775702 -0.396446 ESP Fit Center 3132 is at -8.753681 0.359331 -0.396446 ESP Fit Center 3133 is at -8.753681 -0.064704 -0.396446 ESP Fit Center 3134 is at -8.673432 -0.481075 -0.396446 ESP Fit Center 3135 is at -8.515834 -0.874735 -0.396446 ESP Fit Center 3136 is at -8.286584 -1.231456 -0.396446 ESP Fit Center 3137 is at -7.993966 -1.538344 -0.396446 ESP Fit Center 3138 is at -7.648558 -1.784308 -0.396446 ESP Fit Center 3139 is at -5.606776 2.176197 -0.809808 ESP Fit Center 3140 is at -6.007489 2.314885 -0.809808 ESP Fit Center 3141 is at -6.427207 2.375232 -0.809808 ESP Fit Center 3142 is at -6.850761 2.355055 -0.809808 ESP Fit Center 3143 is at -7.262843 2.255085 -0.809808 ESP Fit Center 3144 is at -7.648558 2.078935 -0.809808 ESP Fit Center 3145 is at -7.993966 1.832971 -0.809808 ESP Fit Center 3146 is at -8.286584 1.526083 -0.809808 ESP Fit Center 3147 is at -8.515834 1.169362 -0.809808 ESP Fit Center 3148 is at -8.673432 0.775702 -0.809808 ESP Fit Center 3149 is at -8.753681 0.359331 -0.809808 ESP Fit Center 3150 is at -8.753681 -0.064704 -0.809808 ESP Fit Center 3151 is at -8.673432 -0.481075 -0.809808 ESP Fit Center 3152 is at -8.515834 -0.874735 -0.809808 ESP Fit Center 3153 is at -8.286584 -1.231456 -0.809808 ESP Fit Center 3154 is at -7.993966 -1.538344 -0.809808 ESP Fit Center 3155 is at -7.648558 -1.784308 -0.809808 ESP Fit Center 3156 is at -5.336366 1.938706 -1.216132 ESP Fit Center 3157 is at -5.708848 2.137802 -1.216132 ESP Fit Center 3158 is at -6.113016 2.260405 -1.216132 ESP Fit Center 3159 is at -6.533336 2.301803 -1.216132 ESP Fit Center 3160 is at -6.953656 2.260405 -1.216132 ESP Fit Center 3161 is at -7.357823 2.137802 -1.216132 ESP Fit Center 3162 is at -7.730306 1.938706 -1.216132 ESP Fit Center 3163 is at -8.056790 1.670768 -1.216132 ESP Fit Center 3164 is at -8.324728 1.344284 -1.216132 ESP Fit Center 3165 is at -8.523825 0.971801 -1.216132 ESP Fit Center 3166 is at -8.646427 0.567634 -1.216132 ESP Fit Center 3167 is at -8.687825 0.147314 -1.216132 ESP Fit Center 3168 is at -8.646427 -0.273007 -1.216132 ESP Fit Center 3169 is at -8.523825 -0.677174 -1.216132 ESP Fit Center 3170 is at -8.324728 -1.049657 -1.216132 ESP Fit Center 3171 is at -8.056790 -1.376141 -1.216132 ESP Fit Center 3172 is at -7.730306 -1.644079 -1.216132 ESP Fit Center 3173 is at -5.191618 1.637442 -1.601581 ESP Fit Center 3174 is at -5.530753 1.883838 -1.601581 ESP Fit Center 3175 is at -5.913706 2.054339 -1.601581 ESP Fit Center 3176 is at -6.323739 2.141495 -1.601581 ESP Fit Center 3177 is at -6.742933 2.141495 -1.601581 ESP Fit Center 3178 is at -7.152966 2.054339 -1.601581 ESP Fit Center 3179 is at -7.535919 1.883838 -1.601581 ESP Fit Center 3180 is at -7.875054 1.637442 -1.601581 ESP Fit Center 3181 is at -8.155549 1.325920 -1.601581 ESP Fit Center 3182 is at -8.365146 0.962888 -1.601581 ESP Fit Center 3183 is at -8.494684 0.564211 -1.601581 ESP Fit Center 3184 is at -8.538502 0.147314 -1.601581 ESP Fit Center 3185 is at -8.494684 -0.269584 -1.601581 ESP Fit Center 3186 is at 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Fit Center 3421 is at -2.683340 0.400975 3.149684 ESP Fit Center 3422 is at -3.074016 0.543169 3.149684 ESP Fit Center 3423 is at -3.489765 0.543169 3.149684 ESP Fit Center 3424 is at -3.880440 0.400975 3.149684 ESP Fit Center 3425 is at -4.198922 0.133737 3.149684 ESP Fit Center 3426 is at -4.406797 -0.226312 3.149684 ESP Fit Center 3427 is at -4.478991 -0.635744 3.149684 ESP Fit Center 3428 is at -4.406797 -1.045177 3.149684 ESP Fit Center 3429 is at -4.198922 -1.405226 3.149684 ESP Fit Center 3430 is at -3.880440 -1.672464 3.149684 ESP Fit Center 3431 is at -3.489765 -1.814658 3.149684 ESP Fit Center 3432 is at -3.074016 -1.814658 3.149684 ESP Fit Center 3433 is at -2.683340 -1.672464 3.149684 ESP Fit Center 3434 is at -2.364858 -1.405226 3.149684 ESP Fit Center 3435 is at -2.156984 -1.045177 3.149684 ESP Fit Center 3436 is at -1.780774 -0.635744 2.845668 ESP Fit Center 3437 is at -1.841580 -0.212831 2.845668 ESP Fit Center 3438 is at -2.019071 0.175820 2.845668 ESP Fit Center 3439 is at -2.298868 0.498724 2.845668 ESP Fit Center 3440 is at -2.658304 0.729719 2.845668 ESP Fit Center 3441 is at -3.068259 0.850093 2.845668 ESP Fit Center 3442 is at -3.495521 0.850093 2.845668 ESP Fit Center 3443 is at -3.905477 0.729719 2.845668 ESP Fit Center 3444 is at -4.264912 0.498724 2.845668 ESP Fit Center 3445 is at -4.544710 0.175820 2.845668 ESP Fit Center 3446 is at -4.722201 -1.058658 2.845668 ESP Fit Center 3447 is at -4.544710 -1.447309 2.845668 ESP Fit Center 3448 is at -4.264912 -1.770213 2.845668 ESP Fit Center 3449 is at -3.905477 -2.001208 2.845668 ESP Fit Center 3450 is at -3.495521 -2.121582 2.845668 ESP Fit Center 3451 is at -3.068259 -2.121582 2.845668 ESP Fit Center 3452 is at -2.658304 -2.001208 2.845668 ESP Fit Center 3453 is at -2.298868 -1.770213 2.845668 ESP Fit Center 3454 is at -2.019071 -1.447309 2.845668 ESP Fit Center 3455 is at -1.841580 -1.058658 2.845668 ESP Fit Center 3456 is at -1.602297 -0.221762 2.481624 ESP Fit Center 3457 is at -1.987071 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3674 is at -5.210548 -2.644658 -1.272049 ESP Fit Center 3675 is at -6.225627 -2.329387 -1.500793 ESP Fit Center 3676 is at -5.809098 -2.440995 -1.500793 ESP Fit Center 3677 is at -5.392570 -2.329387 -1.500793 ESP Fit Center 3678 is at -5.674166 -0.145073 3.180813 ESP Fit Center 3679 is at -5.246925 -0.145073 3.132674 ESP Fit Center 3680 is at -5.460546 0.224928 3.132674 ESP Fit Center 3681 is at -5.887786 0.224928 3.132674 ESP Fit Center 3682 is at -6.101406 -0.145073 3.132674 ESP Fit Center 3683 is at -5.887786 -0.515074 3.132674 ESP Fit Center 3684 is at -5.460546 -0.515074 3.132674 ESP Fit Center 3685 is at -4.841109 -0.145073 2.990673 ESP Fit Center 3686 is at -4.952717 0.271456 2.990673 ESP Fit Center 3687 is at -5.257637 0.576375 2.990673 ESP Fit Center 3688 is at -5.674166 0.687984 2.990673 ESP Fit Center 3689 is at -6.090694 0.576375 2.990673 ESP Fit Center 3690 is at -6.395614 0.271456 2.990673 ESP Fit Center 3691 is at -6.507222 -0.145073 2.990673 ESP Fit Center 3692 is at 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ESP Fit Center 3729 is at -5.060749 1.472375 2.093869 ESP Fit Center 3730 is at -5.465654 1.572175 2.093869 ESP Fit Center 3731 is at -5.882677 1.572175 2.093869 ESP Fit Center 3732 is at -6.287583 1.472375 2.093869 ESP Fit Center 3733 is at -6.656838 1.278574 2.093869 ESP Fit Center 3734 is at -6.968985 1.002037 2.093869 ESP Fit Center 3735 is at -7.205881 0.658833 2.093869 ESP Fit Center 3736 is at -7.353759 0.268910 2.093869 ESP Fit Center 3737 is at -7.404026 -0.145073 2.093869 ESP Fit Center 3738 is at -7.353759 -0.559056 2.093869 ESP Fit Center 3739 is at -7.205881 -0.948979 2.093869 ESP Fit Center 3740 is at -6.968985 -1.292182 2.093869 ESP Fit Center 3741 is at -4.507079 1.318407 1.688053 ESP Fit Center 3742 is at -4.861995 1.541416 1.688053 ESP Fit Center 3743 is at -5.257637 1.679857 1.688053 ESP Fit Center 3744 is at -5.674166 1.726789 1.688053 ESP Fit Center 3745 is at -6.090694 1.679857 1.688053 ESP Fit Center 3746 is at -6.486336 1.541416 1.688053 ESP Fit Center 3747 is 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-7.374560 -0.966080 -3.027031 ESP Fit Center 3820 is at -7.056078 -1.233318 -3.027031 ESP Fit Center 3821 is at -6.665402 -1.375512 -3.027031 ESP Fit Center 3822 is at -6.249653 -1.375512 -3.027031 ESP Fit Center 3823 is at -5.858978 -1.233318 -3.027031 ESP Fit Center 3824 is at -5.540496 -0.966080 -3.027031 ESP Fit Center 3825 is at -5.332621 -0.606031 -3.027031 ESP Fit Center 3826 is at -5.624471 -0.196598 -3.255775 ESP Fit Center 3827 is at -5.736079 0.219930 -3.255775 ESP Fit Center 3828 is at -6.040999 0.524850 -3.255775 ESP Fit Center 3829 is at -6.457528 0.636458 -3.255775 ESP Fit Center 3830 is at -6.874056 0.524850 -3.255775 ESP Fit Center 3831 is at -7.178976 0.219930 -3.255775 ESP Fit Center 3832 is at -7.290585 -0.196598 -3.255775 ESP Fit Center 3833 is at -7.178976 -0.613127 -3.255775 ESP Fit Center 3834 is at -6.874056 -0.918047 -3.255775 ESP Fit Center 3835 is at -6.457528 -1.029655 -3.255775 ESP Fit Center 3836 is at -6.040999 -0.918047 -3.255775 ESP Fit Center 3837 is 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0.386093 ESP Fit Center 3856 is at 7.040170 0.818300 0.386093 ESP Fit Center 3857 is at 6.821524 1.175099 0.386093 ESP Fit Center 3858 is at 6.549754 1.493300 0.386093 ESP Fit Center 3859 is at 7.332428 0.019770 -0.036280 ESP Fit Center 3860 is at 7.238241 0.422263 -0.036280 ESP Fit Center 3861 is at 7.083718 0.805661 -0.036280 ESP Fit Center 3862 is at 7.297997 0.024790 -0.458653 ESP Fit Center 3863 is at 7.200309 0.431691 -0.458653 ESP Fit Center 3864 is at 7.196901 0.030272 -0.870626 ESP Fit Center 3865 is at 7.033240 0.025366 -1.262055 ESP Fit Center 3866 is at 3.941506 0.024790 -2.604133 ESP Fit Center 3867 is at 3.941506 -0.809556 -2.604133 ESP Fit Center 3868 is at 5.086444 -0.392383 -2.703039 ESP Fit Center 3869 is at 4.241697 -0.392383 -2.703039 ESP Fit Center 3870 is at 4.452884 -0.758169 -2.703039 ESP Fit Center 3871 is at 4.664071 -0.392383 -2.736280 ESP Fit Center 3872 is at 6.451589 -1.627600 1.751851 ESP Fit Center 3873 is at 6.800018 -1.627600 1.524211 ESP Fit Center 3874 is at 6.742620 -2.045196 1.524211 ESP Fit Center 3875 is at 7.106226 -1.627600 1.242327 ESP Fit Center 3876 is at 7.056250 -1.200033 1.242327 ESP Fit Center 3877 is at 6.909018 -2.459685 1.242327 ESP Fit Center 3878 is at 7.056250 -2.055167 1.242327 ESP Fit Center 3879 is at 7.361861 -1.627600 0.913886 ESP Fit Center 3880 is at 7.318676 -1.202929 0.913886 ESP Fit Center 3881 is at 7.190890 -0.795643 0.913886 ESP Fit Center 3882 is at 7.190890 -2.459557 0.913886 ESP Fit Center 3883 is at 7.318676 -2.052271 0.913886 ESP Fit Center 3884 is at 7.559950 -1.627600 0.547849 ESP Fit Center 3885 is at 7.520657 -1.203552 0.547849 ESP Fit Center 3886 is at 7.404113 -0.793945 0.547849 ESP Fit Center 3887 is at 7.214289 -2.842473 0.547849 ESP Fit Center 3888 is at 7.404113 -2.461255 0.547849 ESP Fit Center 3889 is at 7.520657 -2.051648 0.547849 ESP Fit Center 3890 is at 7.695090 -1.627600 0.154200 ESP Fit Center 3891 is at 7.657977 -1.203397 0.154200 ESP Fit Center 3892 is at 7.547766 -0.792083 0.154200 ESP Fit Center 3893 is at 7.367805 -0.406156 0.154200 ESP Fit Center 3894 is at 7.123563 -3.197859 0.154200 ESP Fit Center 3895 is at 7.367805 -2.849044 0.154200 ESP Fit Center 3896 is at 7.547766 -2.463117 0.154200 ESP Fit Center 3897 is at 7.657977 -2.051803 0.154200 ESP Fit Center 3898 is at 7.763595 -1.627600 -0.256323 ESP Fit Center 3899 is at 7.727470 -1.203172 -0.256323 ESP Fit Center 3900 is at 7.620137 -0.790955 -0.256323 ESP Fit Center 3901 is at 7.444683 -0.402806 -0.256323 ESP Fit Center 3902 is at 6.911415 -3.512833 -0.256323 ESP Fit Center 3903 is at 7.206155 -3.205307 -0.256323 ESP Fit Center 3904 is at 7.444683 -2.852394 -0.256323 ESP Fit Center 3905 is at 7.620137 -2.464245 -0.256323 ESP Fit Center 3906 is at 7.727470 -2.052027 -0.256323 ESP Fit Center 3907 is at 7.763595 -1.627600 -0.672523 ESP Fit Center 3908 is at 7.727470 -1.203172 -0.672523 ESP Fit Center 3909 is at 7.620137 -0.790955 -0.672523 ESP Fit Center 3910 is at 7.444683 -0.402806 -0.672523 ESP Fit Center 3911 is at 6.568943 -3.766124 -0.672523 ESP Fit Center 3912 is at 6.911415 -3.512833 -0.672523 ESP Fit Center 3913 is at 7.206155 -3.205307 -0.672523 ESP Fit Center 3914 is at 7.444683 -2.852394 -0.672523 ESP Fit Center 3915 is at 7.620137 -2.464245 -0.672523 ESP Fit Center 3916 is at 7.727470 -2.052027 -0.672523 ESP Fit Center 3917 is at 7.695090 -1.627600 -1.083046 ESP Fit Center 3918 is at 7.657977 -1.203397 -1.083046 ESP Fit Center 3919 is at 7.547766 -0.792083 -1.083046 ESP Fit Center 3920 is at 7.367805 -0.406156 -1.083046 ESP Fit Center 3921 is at 5.676405 -4.033376 -1.083046 ESP Fit Center 3922 is at 6.087719 -3.923164 -1.083046 ESP Fit Center 3923 is at 6.473646 -3.743204 -1.083046 ESP Fit Center 3924 is at 6.822460 -3.498961 -1.083046 ESP Fit Center 3925 is at 7.123563 -3.197859 -1.083046 ESP Fit Center 3926 is at 7.367805 -2.849044 -1.083046 ESP Fit Center 3927 is at 7.547766 -2.463117 -1.083046 ESP Fit Center 3928 is at 7.657977 -2.051803 -1.083046 ESP Fit Center 3929 is at 7.559950 -1.627600 -1.476695 ESP Fit Center 3930 is at 7.520657 -1.203552 -1.476695 ESP Fit Center 3931 is at 7.404113 -0.793945 -1.476695 ESP Fit Center 3932 is at 7.214289 -0.412727 -1.476695 ESP Fit Center 3933 is at 6.957649 -0.072880 -1.476695 ESP Fit Center 3934 is at 4.223549 -3.693412 -1.476695 ESP Fit Center 3935 is at 4.620656 -3.847252 -1.476695 ESP Fit Center 3936 is at 5.039269 -3.925504 -1.476695 ESP Fit Center 3937 is at 5.465134 -3.925504 -1.476695 ESP Fit Center 3938 is at 5.883747 -3.847252 -1.476695 ESP Fit Center 3939 is at 6.280854 -3.693412 -1.476695 ESP Fit Center 3940 is at 6.642931 -3.469223 -1.476695 ESP Fit Center 3941 is at 6.957649 -3.182320 -1.476695 ESP Fit Center 3942 is at 7.214289 -2.842473 -1.476695 ESP Fit Center 3943 is at 7.404113 -2.461255 -1.476695 ESP Fit Center 3944 is at 7.520657 -2.051648 -1.476695 ESP Fit Center 3945 is at 7.361861 -1.627600 -1.842732 ESP Fit Center 3946 is at 7.318676 -1.202929 -1.842732 ESP Fit Center 3947 is at 7.190890 -0.795643 -1.842732 ESP Fit Center 3948 is at 6.983733 -0.422419 -1.842732 ESP Fit Center 3949 is at 3.960866 -3.295868 -1.842732 ESP Fit Center 3950 is at 4.323120 -3.521662 -1.842732 ESP Fit Center 3951 is at 4.723410 -3.669913 -1.842732 ESP Fit Center 3952 is at 5.145349 -3.734552 -1.842732 ESP Fit Center 3953 is at 5.571663 -3.712932 -1.842732 ESP Fit Center 3954 is at 5.984897 -3.605938 -1.842732 ESP Fit Center 3955 is at 6.368136 -3.417950 -1.842732 ESP Fit Center 3956 is at 6.705687 -3.156666 -1.842732 ESP Fit Center 3957 is at 6.983733 -2.832781 -1.842732 ESP Fit Center 3958 is at 7.190890 -2.459557 -1.842732 ESP Fit Center 3959 is at 7.318676 -2.052271 -1.842732 ESP Fit Center 3960 is at 7.106226 -1.627600 -2.171173 ESP Fit Center 3961 is at 7.056250 -1.200033 -2.171173 ESP Fit Center 3962 is at 6.909018 -0.795515 -2.171173 ESP Fit Center 3963 is at 6.672467 -0.435856 -2.171173 ESP Fit Center 3964 is at 3.703187 -2.646403 -2.171173 ESP Fit Center 3965 is at 3.979893 -2.976168 -2.171173 ESP Fit Center 3966 is at 4.325189 -3.233232 -2.171173 ESP Fit Center 3967 is at 4.720461 -3.403736 -2.171173 ESP Fit Center 3968 is at 5.144400 -3.478488 -2.171173 ESP Fit Center 3969 is at 5.574150 -3.453457 -2.171173 ESP Fit Center 3970 is at 5.986543 -3.329995 -2.171173 ESP Fit Center 3971 is at 6.359348 -3.114756 -2.171173 ESP Fit Center 3972 is at 6.672467 -2.819344 -2.171173 ESP Fit Center 3973 is at 6.909018 -2.459685 -2.171173 ESP Fit Center 3974 is at 7.056250 -2.055167 -2.171173 ESP Fit Center 3975 is at 6.800018 -1.627600 -2.453057 ESP Fit Center 3976 is at 6.742620 -1.210004 -2.453057 ESP Fit Center 3977 is at 6.574686 -0.823380 -2.453057 ESP Fit Center 3978 is at 6.308668 -0.496400 -2.453057 ESP Fit Center 3979 is at 3.718802 -1.838361 -2.453057 ESP Fit Center 3980 is at 3.832527 -2.244252 -2.453057 ESP Fit Center 3981 is at 4.051543 -2.604408 -2.453057 ESP Fit Center 3982 is at 4.359607 -2.892119 -2.453057 ESP Fit Center 3983 is at 4.733870 -3.086047 -2.453057 ESP Fit Center 3984 is at 5.146575 -3.171808 -2.453057 ESP Fit Center 3985 is at 5.567114 -3.143042 -2.453057 ESP Fit Center 3986 is at 5.964298 -3.001883 -2.453057 ESP Fit Center 3987 is at 6.308668 -2.758800 -2.453057 ESP Fit Center 3988 is at 6.574686 -2.431820 -2.453057 ESP Fit Center 3989 is at 6.742620 -2.045196 -2.453057 ESP Fit Center 3990 is at 6.451589 -1.627600 -2.680697 ESP Fit Center 3991 is at 6.379257 -1.217385 -2.680697 ESP Fit Center 3992 is at 6.170986 -0.856649 -2.680697 ESP Fit Center 3993 is at 5.851895 -0.588900 -2.680697 ESP Fit Center 3994 is at 5.460473 -0.446434 -2.680697 ESP Fit Center 3995 is at 4.333418 -0.856649 -2.680697 ESP Fit Center 3996 is at 4.125146 -1.217385 -2.680697 ESP Fit Center 3997 is at 4.052814 -1.627600 -2.680697 ESP Fit Center 3998 is at 4.125146 -2.037815 -2.680697 ESP Fit Center 3999 is at 4.333418 -2.398551 -2.680697 ESP Fit Center 4000 is at 4.652508 -2.666300 -2.680697 ESP Fit Center 4001 is at 5.043930 -2.808766 -2.680697 ESP Fit Center 4002 is at 5.460473 -2.808766 -2.680697 ESP Fit Center 4003 is at 5.851895 -2.666300 -2.680697 ESP Fit Center 4004 is at 6.170986 -2.398551 -2.680697 ESP Fit Center 4005 is at 6.379257 -2.037815 -2.680697 ESP Fit Center 4006 is at 6.070444 -1.627600 -2.847882 ESP Fit Center 4007 is at 5.960821 -1.218479 -2.847882 ESP Fit Center 4008 is at 5.661323 -0.918981 -2.847882 ESP Fit Center 4009 is at 5.252202 -0.809357 -2.847882 ESP Fit Center 4010 is at 4.843080 -0.918981 -2.847882 ESP Fit Center 4011 is at 4.543583 -1.218479 -2.847882 ESP Fit Center 4012 is at 4.433959 -1.627600 -2.847882 ESP Fit Center 4013 is at 4.543583 -2.036721 -2.847882 ESP Fit Center 4014 is at 4.843080 -2.336219 -2.847882 ESP Fit Center 4015 is at 5.252202 -2.445843 -2.847882 ESP Fit Center 4016 is at 5.661323 -2.336219 -2.847882 ESP Fit Center 4017 is at 5.960821 -2.036721 -2.847882 ESP Fit Center 4018 is at 5.666980 -1.627600 -2.950053 ESP Fit Center 4019 is at 5.459591 -1.268391 -2.950053 ESP Fit Center 4020 is at 5.044812 -1.268391 -2.950053 ESP Fit Center 4021 is at 4.837423 -1.627600 -2.950053 ESP Fit Center 4022 is at 5.044812 -1.986809 -2.950053 ESP Fit Center 4023 is at 5.459591 -1.986809 -2.950053 ESP Fit Center 4024 is at 5.252202 -1.627600 -2.984423 ESP Fit Center 4025 is at -1.339020 0.582861 2.854485 ESP Fit Center 4026 is at -0.916647 0.582861 2.821243 ESP Fit Center 4027 is at -1.127833 0.948646 2.821243 ESP Fit Center 4028 is at -1.550207 0.948646 2.821243 ESP Fit Center 4029 is at -1.761393 0.582861 2.821243 ESP Fit Center 4030 is at -1.550207 0.217075 2.821243 ESP Fit Center 4031 is at -1.127833 0.217075 2.821243 ESP Fit Center 4032 is at -0.504674 0.582861 2.722337 ESP Fit Center 4033 is at -0.616455 1.000034 2.722337 ESP Fit Center 4034 is at -0.921847 1.305425 2.722337 ESP Fit Center 4035 is at -1.339020 1.417207 2.722337 ESP Fit Center 4036 is at -1.756193 1.305425 2.722337 ESP Fit Center 4037 is at -2.061585 1.000034 2.722337 ESP Fit Center 4038 is at -0.921847 -0.139704 2.722337 ESP Fit Center 4039 is at -0.616455 0.165688 2.722337 ESP Fit Center 4040 is at -1.126167 1.790013 2.560202 ESP Fit Center 4041 is at -1.551873 1.790013 2.560202 ESP Fit Center 4042 is at -1.951907 1.644412 2.560202 ESP Fit Center 4043 is at -2.278018 1.370773 2.560202 ESP Fit Center 4044 is at -0.400022 -0.205052 2.560202 ESP Fit Center 4045 is at -1.339020 2.169881 2.338831 ESP Fit Center 4046 is at -1.749771 2.115804 2.338831 ESP Fit Center 4047 is at -2.132530 1.957260 2.338831 ESP Fit Center 4048 is at -2.461213 1.705053 2.338831 ESP Fit Center 4049 is at -2.713420 1.376371 2.338831 ESP Fit Center 4050 is at -1.763854 2.444182 2.063673 ESP Fit Center 4051 is at -1.763854 2.444182 -1.754703 ESP Fit Center 4052 is at -2.167386 2.302980 -1.754703 ESP Fit Center 4053 is at -2.529379 2.075524 -1.754703 ESP Fit Center 4054 is at -1.749771 2.115804 -2.029861 ESP Fit Center 4055 is at -2.132530 1.957260 -2.029861 ESP Fit Center 4056 is at -2.461213 1.705053 -2.029861 ESP Fit Center 4057 is at -2.713420 1.376371 -2.029861 ESP Fit Center 4058 is at -1.126167 1.790013 -2.251233 ESP Fit Center 4059 is at -1.551873 1.790013 -2.251233 ESP Fit Center 4060 is at -1.951907 1.644412 -2.251233 ESP Fit Center 4061 is at -2.278018 1.370773 -2.251233 ESP Fit Center 4062 is at -2.490871 1.002100 -2.251233 ESP Fit Center 4063 is at -1.339020 1.417207 -2.413368 ESP Fit Center 4064 is at -1.756193 1.305425 -2.413368 ESP Fit Center 4065 is at -2.061585 1.000034 -2.413368 ESP Fit Center 4066 is at -2.173366 0.582861 -2.413368 ESP Fit Center 4067 is at -0.616455 0.165688 -2.413368 ESP Fit Center 4068 is at -0.916647 0.582861 -2.512274 ESP Fit Center 4069 is at -1.127833 0.948646 -2.512274 ESP Fit Center 4070 is at -1.550207 0.948646 -2.512274 ESP Fit Center 4071 is at -1.761393 0.582861 -2.512274 ESP Fit Center 4072 is at -1.550207 0.217075 -2.512274 ESP Fit Center 4073 is at -1.127833 0.217075 -2.512274 ESP Fit Center 4074 is at -1.339020 0.582861 -2.545515 ESP Fit Center 4075 is at 0.018783 0.996529 2.790770 ESP Fit Center 4076 is at 0.441156 0.996529 2.757529 ESP Fit Center 4077 is at 0.229970 1.362315 2.757529 ESP Fit Center 4078 is at -0.192403 1.362315 2.757529 ESP Fit Center 4079 is at -0.403590 0.996529 2.757529 ESP Fit Center 4080 is at -0.192403 0.630743 2.757529 ESP Fit Center 4081 is at 0.229970 0.630743 2.757529 ESP Fit Center 4082 is at 0.853129 0.996529 2.658623 ESP Fit Center 4083 is at 0.741348 1.413702 2.658623 ESP Fit Center 4084 is at -0.398390 1.719094 2.658623 ESP Fit Center 4085 is at -0.703782 1.413702 2.658623 ESP Fit Center 4086 is at 0.018783 0.162183 2.658623 ESP Fit Center 4087 is at 0.435956 0.273964 2.658623 ESP Fit Center 4088 is at 1.170634 1.415768 2.496488 ESP Fit Center 4089 is at -0.194070 -0.210623 2.496488 ESP Fit Center 4090 is at -0.920215 1.784441 -2.314947 ESP Fit Center 4091 is at -0.194070 -0.210623 -2.314947 ESP Fit Center 4092 is at 0.853129 0.996529 -2.477082 ESP Fit Center 4093 is at 0.741348 1.413702 -2.477082 ESP Fit Center 4094 is at -0.703782 1.413702 -2.477082 ESP Fit Center 4095 is at -0.815563 0.996529 -2.477082 ESP Fit Center 4096 is at -0.703782 0.579356 -2.477082 ESP Fit Center 4097 is at -0.398390 0.273964 -2.477082 ESP Fit Center 4098 is at 0.018783 0.162183 -2.477082 ESP Fit Center 4099 is at 0.441156 0.996529 -2.575988 ESP Fit Center 4100 is at 0.229970 1.362315 -2.575988 ESP Fit Center 4101 is at -0.192403 1.362315 -2.575988 ESP Fit Center 4102 is at -0.403590 0.996529 -2.575988 ESP Fit Center 4103 is at -0.192403 0.630743 -2.575988 ESP Fit Center 4104 is at 0.229970 0.630743 -2.575988 ESP Fit Center 4105 is at 0.018783 0.996529 -2.609230 ESP Fit Center 4106 is at 1.155930 0.087329 2.751779 ESP Fit Center 4107 is at 1.578303 0.087329 2.718538 ESP Fit Center 4108 is at 1.367117 0.453114 2.718538 ESP Fit Center 4109 is at 0.944744 0.453114 2.718538 ESP Fit Center 4110 is at 0.733557 0.087329 2.718538 ESP Fit Center 4111 is at 0.944744 -0.278457 2.718538 ESP Fit Center 4112 is at 1.367117 -0.278457 2.718538 ESP Fit Center 4113 is at 1.573103 0.809893 2.619632 ESP Fit Center 4114 is at 1.155930 0.921674 2.619632 ESP Fit Center 4115 is at 0.321584 0.087329 2.619632 ESP Fit Center 4116 is at 0.433365 -0.329844 2.619632 ESP Fit Center 4117 is at 1.878495 -0.329844 2.619632 ESP Fit Center 4118 is at 1.368784 1.294481 2.457497 ESP Fit Center 4119 is at 0.004079 -0.331911 2.457497 ESP Fit Center 4120 is at 0.004079 -0.331911 -2.353938 ESP Fit Center 4121 is at 1.155930 0.921674 -2.516073 ESP Fit Center 4122 is at 0.738757 0.809893 -2.516073 ESP Fit Center 4123 is at 0.321584 0.087329 -2.516073 ESP Fit Center 4124 is at 0.433365 -0.329844 -2.516073 ESP Fit Center 4125 is at 0.738757 -0.635236 -2.516073 ESP Fit Center 4126 is at 1.878495 -0.329844 -2.516073 ESP Fit Center 4127 is at 1.578303 0.087329 -2.614979 ESP Fit Center 4128 is at 1.367117 0.453114 -2.614979 ESP Fit Center 4129 is at 0.944744 0.453114 -2.614979 ESP Fit Center 4130 is at 0.733557 0.087329 -2.614979 ESP Fit Center 4131 is at 0.944744 -0.278457 -2.614979 ESP Fit Center 4132 is at 1.367117 -0.278457 -2.614979 ESP Fit Center 4133 is at 1.155930 0.087329 -2.648221 ESP Fit Center 4134 is at 1.204477 -1.331420 2.761442 ESP Fit Center 4135 is at 1.626850 -1.331420 2.728201 ESP Fit Center 4136 is at 1.415664 -0.965635 2.728201 ESP Fit Center 4137 is at 0.993290 -0.965635 2.728201 ESP Fit Center 4138 is at 0.782104 -1.331420 2.728201 ESP Fit Center 4139 is at 0.993290 -1.697206 2.728201 ESP Fit Center 4140 is at 1.415664 -1.697206 2.728201 ESP Fit Center 4141 is at 1.927042 -0.914248 2.629295 ESP Fit Center 4142 is at 1.621650 -0.608856 2.629295 ESP Fit Center 4143 is at 0.481912 -0.914248 2.629295 ESP Fit Center 4144 is at 0.370131 -1.331420 2.629295 ESP Fit Center 4145 is at 0.481912 -1.748593 2.629295 ESP Fit Center 4146 is at 0.787304 -2.053985 2.629295 ESP Fit Center 4147 is at 1.204477 -2.165766 2.629295 ESP Fit Center 4148 is at 1.621650 -2.053985 2.629295 ESP Fit Center 4149 is at 0.265479 -2.119333 2.467160 ESP Fit Center 4150 is at 0.591590 -2.392972 2.467160 ESP Fit Center 4151 is at 0.991624 -2.538573 2.467160 ESP Fit Center 4152 is at 1.417330 -2.538573 2.467160 ESP Fit Center 4153 is at 0.410967 -2.705820 2.245788 ESP Fit Center 4154 is at 0.793726 -2.864364 2.245788 ESP Fit Center 4155 is at 1.204477 -2.918441 2.245788 ESP Fit Center 4156 is at 0.376111 -3.051540 1.970631 ESP Fit Center 4157 is at 0.779643 -3.192741 1.970631 ESP Fit Center 4158 is at 1.204477 -3.240609 1.970631 ESP Fit Center 4159 is at 0.112304 -3.223119 1.648463 ESP Fit Center 4160 is at 0.490047 -3.395629 1.648463 ESP Fit Center 4161 is at 0.893612 -3.493533 1.648463 ESP Fit Center 4162 is at 1.308412 -3.513292 1.648463 ESP Fit Center 4163 is at 0.001618 -3.414833 1.287217 ESP Fit Center 4164 is at 0.381673 -3.592056 1.287217 ESP Fit Center 4165 is at 0.786729 -3.700590 1.287217 ESP Fit Center 4166 is at 1.204477 -3.737138 1.287217 ESP Fit Center 4167 is at -0.200005 -3.481141 0.895788 ESP Fit Center 4168 is at 0.172982 -3.682991 0.895788 ESP Fit Center 4169 is at 0.574106 -3.820697 0.895788 ESP Fit Center 4170 is at 0.992425 -3.890503 0.895788 ESP Fit Center 4171 is at -0.363004 -3.488873 0.483815 ESP Fit Center 4172 is at -0.006206 -3.707520 0.483815 ESP Fit Center 4173 is at 0.380403 -3.867659 0.483815 ESP Fit Center 4174 is at 0.787304 -3.965347 0.483815 ESP Fit Center 4175 is at 1.204477 -3.998179 0.483815 ESP Fit Center 4176 is at -0.263155 -3.597707 0.061442 ESP Fit Center 4177 is at 0.099992 -3.795180 0.061442 ESP Fit Center 4178 is at 0.489027 -3.934905 0.061442 ESP Fit Center 4179 is at 0.894832 -4.013606 0.061442 ESP Fit Center 4180 is at -0.363004 -3.488873 -0.360931 ESP Fit Center 4181 is at -0.006206 -3.707520 -0.360931 ESP Fit Center 4182 is at 0.380403 -3.867659 -0.360931 ESP Fit Center 4183 is at 0.787304 -3.965347 -0.360931 ESP Fit Center 4184 is at -0.534682 -3.220651 -0.772904 ESP Fit Center 4185 is at -0.200005 -3.481141 -0.772904 ESP Fit Center 4186 is at 0.172982 -3.682991 -0.772904 ESP Fit Center 4187 is at 0.574106 -3.820697 -0.772904 ESP Fit Center 4188 is at 0.992425 -3.890503 -0.772904 ESP Fit Center 4189 is at -0.341888 -3.174307 -1.164332 ESP Fit Center 4190 is at 0.001618 -3.414833 -1.164332 ESP Fit Center 4191 is at 0.381673 -3.592056 -1.164332 ESP Fit Center 4192 is at 0.786729 -3.700590 -1.164332 ESP Fit Center 4193 is at 1.204477 -3.737138 -1.164332 ESP Fit Center 4194 is at -0.225965 -2.982239 -1.525578 ESP Fit Center 4195 is at 0.112304 -3.223119 -1.525578 ESP Fit Center 4196 is at 0.490047 -3.395629 -1.525578 ESP Fit Center 4197 is at 0.893612 -3.493533 -1.525578 ESP Fit Center 4198 is at 0.014118 -2.824084 -1.847746 ESP Fit Center 4199 is at 0.376111 -3.051540 -1.847746 ESP Fit Center 4200 is at 0.779643 -3.192741 -1.847746 ESP Fit Center 4201 is at 1.204477 -3.240609 -1.847746 ESP Fit Center 4202 is at 0.082284 -2.453613 -2.122904 ESP Fit Center 4203 is at 0.410967 -2.705820 -2.122904 ESP Fit Center 4204 is at 0.793726 -2.864364 -2.122904 ESP Fit Center 4205 is at 1.204477 -2.918441 -2.122904 ESP Fit Center 4206 is at 0.052626 -0.912181 -2.344275 ESP Fit Center 4207 is at -0.021297 -1.331420 -2.344275 ESP Fit Center 4208 is at 0.052626 -1.750660 -2.344275 ESP Fit Center 4209 is at 0.265479 -2.119333 -2.344275 ESP Fit Center 4210 is at 0.591590 -2.392972 -2.344275 ESP Fit Center 4211 is at 0.991624 -2.538573 -2.344275 ESP Fit Center 4212 is at 1.417330 -2.538573 -2.344275 ESP Fit Center 4213 is at 0.481912 -0.914248 -2.506410 ESP Fit Center 4214 is at 0.370131 -1.331420 -2.506410 ESP Fit Center 4215 is at 0.481912 -1.748593 -2.506410 ESP Fit Center 4216 is at 0.787304 -2.053985 -2.506410 ESP Fit Center 4217 is at 1.204477 -2.165766 -2.506410 ESP Fit Center 4218 is at 1.626850 -1.331420 -2.605316 ESP Fit Center 4219 is at 1.415664 -0.965635 -2.605316 ESP Fit Center 4220 is at 0.993290 -0.965635 -2.605316 ESP Fit Center 4221 is at 0.782104 -1.331420 -2.605316 ESP Fit Center 4222 is at 0.993290 -1.697206 -2.605316 ESP Fit Center 4223 is at 1.415664 -1.697206 -2.605316 ESP Fit Center 4224 is at 1.204477 -1.331420 -2.638558 ESP Fit Center 4225 is at 2.449309 -1.640370 2.726548 ESP Fit Center 4226 is at 2.871682 -1.640370 2.693306 ESP Fit Center 4227 is at 2.660496 -1.274584 2.693306 ESP Fit Center 4228 is at 2.238123 -1.274584 2.693306 ESP Fit Center 4229 is at 2.026936 -1.640370 2.693306 ESP Fit Center 4230 is at 2.238123 -2.006156 2.693306 ESP Fit Center 4231 is at 2.660496 -2.006156 2.693306 ESP Fit Center 4232 is at 3.283655 -1.640370 2.594400 ESP Fit Center 4233 is at 3.171874 -1.223197 2.594400 ESP Fit Center 4234 is at 2.449309 -0.806024 2.594400 ESP Fit Center 4235 is at 2.032136 -2.362935 2.594400 ESP Fit Center 4236 is at 2.449309 -2.474716 2.594400 ESP Fit Center 4237 is at 2.866482 -2.362935 2.594400 ESP Fit Center 4238 is at 3.171874 -2.057543 2.594400 ESP Fit Center 4239 is at 3.675084 -1.640370 2.432265 ESP Fit Center 4240 is at 1.836422 -2.701922 2.432265 ESP Fit Center 4241 is at 2.236456 -2.847522 2.432265 ESP Fit Center 4242 is at 2.662163 -2.847522 2.432265 ESP Fit Center 4243 is at 3.062197 -2.701922 2.432265 ESP Fit Center 4244 is at 3.388307 -2.428282 2.432265 ESP Fit Center 4245 is at 3.601160 -2.059609 2.432265 ESP Fit Center 4246 is at 1.655799 -3.014770 2.210894 ESP Fit Center 4247 is at 2.038558 -3.173314 2.210894 ESP Fit Center 4248 is at 2.449309 -3.227390 2.210894 ESP Fit Center 4249 is at 2.860060 -3.173314 2.210894 ESP Fit Center 4250 is at 3.242819 -3.014770 2.210894 ESP Fit Center 4251 is at 3.571502 -2.762563 2.210894 ESP Fit Center 4252 is at 3.823709 -2.433880 2.210894 ESP Fit Center 4253 is at 3.982253 -2.051121 2.210894 ESP Fit Center 4254 is at 1.620944 -3.360489 1.935736 ESP Fit Center 4255 is at 2.024475 -3.501691 1.935736 ESP Fit Center 4256 is at 1.734880 -3.704578 1.613568 ESP Fit Center 4257 is at 1.246451 -3.723782 -1.199227 ESP Fit Center 4258 is at 1.357136 -3.532069 -1.560472 ESP Fit Center 4259 is at 1.734880 -3.704578 -1.560472 ESP Fit Center 4260 is at 1.620944 -3.360489 -1.882641 ESP Fit Center 4261 is at 2.024475 -3.501691 -1.882641 ESP Fit Center 4262 is at 1.655799 -3.014770 -2.157798 ESP Fit Center 4263 is at 2.038558 -3.173314 -2.157798 ESP Fit Center 4264 is at 2.449309 -3.227390 -2.157798 ESP Fit Center 4265 is at 2.860060 -3.173314 -2.157798 ESP Fit Center 4266 is at 3.242819 -3.014770 -2.157798 ESP Fit Center 4267 is at 3.571502 -2.762563 -2.157798 ESP Fit Center 4268 is at 1.836422 -2.701922 -2.379170 ESP Fit Center 4269 is at 2.236456 -2.847522 -2.379170 ESP Fit Center 4270 is at 2.662163 -2.847522 -2.379170 ESP Fit Center 4271 is at 3.062197 -2.701922 -2.379170 ESP Fit Center 4272 is at 3.388307 -2.428282 -2.379170 ESP Fit Center 4273 is at 3.601160 -2.059609 -2.379170 ESP Fit Center 4274 is at 3.283655 -1.640370 -2.541305 ESP Fit Center 4275 is at 2.032136 -0.917805 -2.541305 ESP Fit Center 4276 is at 1.726745 -2.057543 -2.541305 ESP Fit Center 4277 is at 2.032136 -2.362935 -2.541305 ESP Fit Center 4278 is at 2.449309 -2.474716 -2.541305 ESP Fit Center 4279 is at 2.866482 -2.362935 -2.541305 ESP Fit Center 4280 is at 3.171874 -2.057543 -2.541305 ESP Fit Center 4281 is at 2.871682 -1.640370 -2.640211 ESP Fit Center 4282 is at 2.660496 -1.274584 -2.640211 ESP Fit Center 4283 is at 2.238123 -1.274584 -2.640211 ESP Fit Center 4284 is at 2.026936 -1.640370 -2.640211 ESP Fit Center 4285 is at 2.238123 -2.006156 -2.640211 ESP Fit Center 4286 is at 2.660496 -2.006156 -2.640211 ESP Fit Center 4287 is at 2.449309 -1.640370 -2.673452 ESP Fit Center 4288 is at 3.230293 -0.478485 2.694641 ESP Fit Center 4289 is at 3.652666 -0.478485 2.661400 ESP Fit Center 4290 is at 3.441479 -0.112699 2.661400 ESP Fit Center 4291 is at 3.019106 -0.112699 2.661400 ESP Fit Center 4292 is at 2.807920 -0.478485 2.661400 ESP Fit Center 4293 is at 3.019106 -0.844271 2.661400 ESP Fit Center 4294 is at 3.441479 -0.844271 2.661400 ESP Fit Center 4295 is at 3.230293 0.355861 2.562494 ESP Fit Center 4296 is at 2.395947 -0.478485 2.562494 ESP Fit Center 4297 is at 3.647466 -1.201050 2.562494 ESP Fit Center 4298 is at 3.843180 -1.540037 2.400359 ESP Fit Center 4299 is at 3.647466 0.244080 -2.573212 ESP Fit Center 4300 is at 3.230293 0.355861 -2.573212 ESP Fit Center 4301 is at 2.395947 -0.478485 -2.573212 ESP Fit Center 4302 is at 2.507728 -0.895658 -2.573212 ESP Fit Center 4303 is at 3.230293 -1.312831 -2.573212 ESP Fit Center 4304 is at 3.647466 -1.201050 -2.573212 ESP Fit Center 4305 is at 3.652666 -0.478485 -2.672117 ESP Fit Center 4306 is at 3.441479 -0.112699 -2.672117 ESP Fit Center 4307 is at 3.019106 -0.112699 -2.672117 ESP Fit Center 4308 is at 2.807920 -0.478485 -2.672117 ESP Fit Center 4309 is at 3.019106 -0.844271 -2.672117 ESP Fit Center 4310 is at 3.441479 -0.844271 -2.672117 ESP Fit Center 4311 is at 3.230293 -0.478485 -2.705359 ESP Fit Center 4312 is at 2.370780 0.565212 2.710491 ESP Fit Center 4313 is at 2.793154 0.565212 2.677250 ESP Fit Center 4314 is at 2.581967 0.930997 2.677250 ESP Fit Center 4315 is at 2.159594 0.930997 2.677250 ESP Fit Center 4316 is at 1.948407 0.565212 2.677250 ESP Fit Center 4317 is at 2.159594 0.199426 2.677250 ESP Fit Center 4318 is at 2.581967 0.199426 2.677250 ESP Fit Center 4319 is at 3.205126 0.565212 2.578344 ESP Fit Center 4320 is at 3.093345 0.982385 2.578344 ESP Fit Center 4321 is at 1.953608 1.287776 2.578344 ESP Fit Center 4322 is at 1.648216 0.982385 2.578344 ESP Fit Center 4323 is at 2.370780 -0.269134 2.578344 ESP Fit Center 4324 is at 3.522632 0.984451 2.416209 ESP Fit Center 4325 is at 3.522632 0.984451 -2.395226 ESP Fit Center 4326 is at 1.431783 1.353124 -2.395226 ESP Fit Center 4327 is at 3.205126 0.565212 -2.557361 ESP Fit Center 4328 is at 3.093345 0.982385 -2.557361 ESP Fit Center 4329 is at 1.953608 1.287776 -2.557361 ESP Fit Center 4330 is at 1.648216 0.982385 -2.557361 ESP Fit Center 4331 is at 1.953608 -0.157353 -2.557361 ESP Fit Center 4332 is at 2.370780 -0.269134 -2.557361 ESP Fit Center 4333 is at 2.793154 0.565212 -2.656267 ESP Fit Center 4334 is at 2.581967 0.930997 -2.656267 ESP Fit Center 4335 is at 2.159594 0.930997 -2.656267 ESP Fit Center 4336 is at 1.948407 0.565212 -2.656267 ESP Fit Center 4337 is at 2.159594 0.199426 -2.656267 ESP Fit Center 4338 is at 2.581967 0.199426 -2.656267 ESP Fit Center 4339 is at 2.370780 0.565212 -2.689509 ESP Fit Center 4340 is at 2.638878 1.915181 2.694001 ESP Fit Center 4341 is at 3.061251 1.915181 2.660760 ESP Fit Center 4342 is at 2.850065 2.280967 2.660760 ESP Fit Center 4343 is at 2.427692 2.280967 2.660760 ESP Fit Center 4344 is at 2.216505 1.915181 2.660760 ESP Fit Center 4345 is at 2.427692 1.549395 2.660760 ESP Fit Center 4346 is at 2.850065 1.549395 2.660760 ESP Fit Center 4347 is at 3.473224 1.915181 2.561854 ESP Fit Center 4348 is at 3.361443 2.332354 2.561854 ESP Fit Center 4349 is at 3.056051 2.637746 2.561854 ESP Fit Center 4350 is at 2.638878 2.749527 2.561854 ESP Fit Center 4351 is at 1.916313 1.498008 2.561854 ESP Fit Center 4352 is at 3.056051 1.192616 2.561854 ESP Fit Center 4353 is at 3.361443 1.498008 2.561854 ESP Fit Center 4354 is at 3.864653 1.915181 2.399719 ESP Fit Center 4355 is at 3.790729 2.334421 2.399719 ESP Fit Center 4356 is at 3.577876 2.703094 2.399719 ESP Fit Center 4357 is at 3.251765 2.976733 2.399719 ESP Fit Center 4358 is at 3.577876 1.127269 2.399719 ESP Fit Center 4359 is at 3.790729 1.495942 2.399719 ESP Fit Center 4360 is at 4.225898 1.915181 2.178347 ESP Fit Center 4361 is at 4.171822 2.325932 2.178347 ESP Fit Center 4362 is at 4.013278 2.708691 2.178347 ESP Fit Center 4363 is at 3.761071 3.037374 2.178347 ESP Fit Center 4364 is at 3.432388 3.289581 2.178347 ESP Fit Center 4365 is at 4.171822 1.504430 2.178347 ESP Fit Center 4366 is at 4.548067 1.915181 1.903190 ESP Fit Center 4367 is at 4.500199 2.340016 1.903190 ESP Fit Center 4368 is at 4.358997 2.743547 1.903190 ESP Fit Center 4369 is at 4.131542 3.105541 1.903190 ESP Fit Center 4370 is at 3.829238 3.407845 1.903190 ESP Fit Center 4371 is at 3.467244 3.635300 1.903190 ESP Fit Center 4372 is at 4.823224 1.915181 1.581022 ESP Fit Center 4373 is at 4.783750 2.328571 1.581022 ESP Fit Center 4374 is at 4.666755 2.727021 1.581022 ESP Fit Center 4375 is at 4.476467 3.096128 1.581022 ESP Fit Center 4376 is at 4.219764 3.422552 1.581022 ESP Fit Center 4377 is at 3.905923 3.694497 1.581022 ESP Fit Center 4378 is at 3.546288 3.902132 1.581022 ESP Fit Center 4379 is at 5.008048 2.332930 1.219776 ESP Fit Center 4380 is at 4.899513 2.737985 1.219776 ESP Fit Center 4381 is at 4.722291 3.118040 1.219776 ESP Fit Center 4382 is at 4.481765 3.461547 1.219776 ESP Fit Center 4383 is at 4.185244 3.758068 1.219776 ESP Fit Center 4384 is at 3.841737 3.998594 1.219776 ESP Fit Center 4385 is at 5.171709 2.337836 0.828347 ESP Fit Center 4386 is at 5.067597 2.748962 0.828347 ESP Fit Center 4387 is at 4.897237 3.137344 0.828347 ESP Fit Center 4388 is at 4.665275 3.492389 0.828347 ESP Fit Center 4389 is at 4.378037 3.804412 0.828347 ESP Fit Center 4390 is at 4.043360 4.064901 0.828347 ESP Fit Center 4391 is at 5.272805 2.332354 0.416375 ESP Fit Center 4392 is at 5.175116 2.739255 0.416375 ESP Fit Center 4393 is at 5.014977 3.125864 0.416375 ESP Fit Center 4394 is at 4.796331 3.482662 0.416375 ESP Fit Center 4395 is at 4.524561 3.800864 0.416375 ESP Fit Center 4396 is at 4.206360 4.072634 0.416375 ESP Fit Center 4397 is at 5.213048 2.729827 -0.005999 ESP Fit Center 4398 is at 5.058525 3.113225 -0.005999 ESP Fit Center 4399 is at 4.847287 3.468542 -0.005999 ESP Fit Center 4400 is at 4.584287 3.787449 -0.005999 ESP Fit Center 4401 is at 4.275687 4.062472 -0.005999 ESP Fit Center 4402 is at 3.928722 4.287164 -0.005999 ESP Fit Center 4403 is at 5.175116 2.739255 -0.428372 ESP Fit Center 4404 is at 5.014977 3.125864 -0.428372 ESP Fit Center 4405 is at 4.796331 3.482662 -0.428372 ESP Fit Center 4406 is at 4.524561 3.800864 -0.428372 ESP Fit Center 4407 is at 4.206360 4.072634 -0.428372 ESP Fit Center 4408 is at 5.067597 2.748962 -0.840344 ESP Fit Center 4409 is at 4.897237 3.137344 -0.840344 ESP Fit Center 4410 is at 4.665275 3.492389 -0.840344 ESP Fit Center 4411 is at 4.378037 3.804412 -0.840344 ESP Fit Center 4412 is at 4.043360 4.064901 -0.840344 ESP Fit Center 4413 is at 4.899513 2.737985 -1.231773 ESP Fit Center 4414 is at 4.722291 3.118040 -1.231773 ESP Fit Center 4415 is at 4.481765 3.461547 -1.231773 ESP Fit Center 4416 is at 4.185244 3.758068 -1.231773 ESP Fit Center 4417 is at 3.841737 3.998594 -1.231773 ESP Fit Center 4418 is at 4.666755 2.727021 -1.593019 ESP Fit Center 4419 is at 4.476467 3.096128 -1.593019 ESP Fit Center 4420 is at 4.219764 3.422552 -1.593019 ESP Fit Center 4421 is at 3.905923 3.694497 -1.593019 ESP Fit Center 4422 is at 3.546288 3.902132 -1.593019 ESP Fit Center 4423 is at 4.500199 2.340016 -1.915187 ESP Fit Center 4424 is at 4.358997 2.743547 -1.915187 ESP Fit Center 4425 is at 4.131542 3.105541 -1.915187 ESP Fit Center 4426 is at 3.829238 3.407845 -1.915187 ESP Fit Center 4427 is at 3.467244 3.635300 -1.915187 ESP Fit Center 4428 is at 4.225898 1.915181 -2.190344 ESP Fit Center 4429 is at 4.171822 2.325932 -2.190344 ESP Fit Center 4430 is at 4.013278 2.708691 -2.190344 ESP Fit Center 4431 is at 3.761071 3.037374 -2.190344 ESP Fit Center 4432 is at 3.432388 3.289581 -2.190344 ESP Fit Center 4433 is at 3.049629 3.448125 -2.190344 ESP Fit Center 4434 is at 3.864653 1.915181 -2.411716 ESP Fit Center 4435 is at 3.790729 2.334421 -2.411716 ESP Fit Center 4436 is at 3.577876 2.703094 -2.411716 ESP Fit Center 4437 is at 3.251765 2.976733 -2.411716 ESP Fit Center 4438 is at 2.851732 3.122333 -2.411716 ESP Fit Center 4439 is at 1.487027 1.495942 -2.411716 ESP Fit Center 4440 is at 3.577876 1.127269 -2.411716 ESP Fit Center 4441 is at 3.790729 1.495942 -2.411716 ESP Fit Center 4442 is at 3.473224 1.915181 -2.573851 ESP Fit Center 4443 is at 3.361443 2.332354 -2.573851 ESP Fit Center 4444 is at 3.056051 2.637746 -2.573851 ESP Fit Center 4445 is at 2.638878 2.749527 -2.573851 ESP Fit Center 4446 is at 1.804532 1.915181 -2.573851 ESP Fit Center 4447 is at 1.916313 1.498008 -2.573851 ESP Fit Center 4448 is at 3.056051 1.192616 -2.573851 ESP Fit Center 4449 is at 3.361443 1.498008 -2.573851 ESP Fit Center 4450 is at 3.061251 1.915181 -2.672757 ESP Fit Center 4451 is at 2.850065 2.280967 -2.672757 ESP Fit Center 4452 is at 2.427692 2.280967 -2.672757 ESP Fit Center 4453 is at 2.216505 1.915181 -2.672757 ESP Fit Center 4454 is at 2.427692 1.549395 -2.672757 ESP Fit Center 4455 is at 2.850065 1.549395 -2.672757 ESP Fit Center 4456 is at 2.638878 1.915181 -2.705999 ESP Fit Center 4457 is at 1.648173 2.726160 2.723696 ESP Fit Center 4458 is at 2.070546 2.726160 2.690454 ESP Fit Center 4459 is at 1.859359 3.091946 2.690454 ESP Fit Center 4460 is at 1.436986 3.091946 2.690454 ESP Fit Center 4461 is at 1.225800 2.726160 2.690454 ESP Fit Center 4462 is at 1.436986 2.360374 2.690454 ESP Fit Center 4463 is at 1.859359 2.360374 2.690454 ESP Fit Center 4464 is at 2.482518 2.726160 2.591548 ESP Fit Center 4465 is at 2.370737 3.143333 2.591548 ESP Fit Center 4466 is at 2.065346 3.448725 2.591548 ESP Fit Center 4467 is at 1.648173 3.560506 2.591548 ESP Fit Center 4468 is at 1.231000 3.448725 2.591548 ESP Fit Center 4469 is at 0.925608 3.143333 2.591548 ESP Fit Center 4470 is at 1.648173 1.891814 2.591548 ESP Fit Center 4471 is at 2.800024 3.145399 2.429413 ESP Fit Center 4472 is at 2.587170 3.514072 2.429413 ESP Fit Center 4473 is at 2.261060 3.787712 2.429413 ESP Fit Center 4474 is at 1.861026 3.933312 2.429413 ESP Fit Center 4475 is at 1.435319 3.933312 2.429413 ESP Fit Center 4476 is at 1.035285 3.787712 2.429413 ESP Fit Center 4477 is at 0.709175 3.514072 2.429413 ESP Fit Center 4478 is at 1.435319 1.519008 2.429413 ESP Fit Center 4479 is at 3.022572 3.519670 2.208041 ESP Fit Center 4480 is at 2.770365 3.848353 2.208041 ESP Fit Center 4481 is at 2.441683 4.100560 2.208041 ESP Fit Center 4482 is at 2.058924 4.259104 2.208041 ESP Fit Center 4483 is at 1.648173 4.313180 2.208041 ESP Fit Center 4484 is at 1.237422 4.259104 2.208041 ESP Fit Center 4485 is at 0.854662 4.100560 2.208041 ESP Fit Center 4486 is at 3.140836 3.916519 1.932884 ESP Fit Center 4487 is at 2.838532 4.218823 1.932884 ESP Fit Center 4488 is at 1.223338 4.587481 1.932884 ESP Fit Center 4489 is at 0.819807 4.446279 1.932884 ESP Fit Center 4490 is at 0.457813 4.218823 1.932884 ESP Fit Center 4491 is at 3.485761 3.907106 1.610716 ESP Fit Center 4492 is at 3.229058 4.233531 1.610716 ESP Fit Center 4493 is at 0.556000 4.617859 1.610716 ESP Fit Center 4494 is at 0.556000 4.617859 -1.563325 ESP Fit Center 4495 is at 3.140836 3.916519 -1.885493 ESP Fit Center 4496 is at 2.838532 4.218823 -1.885493 ESP Fit Center 4497 is at 0.819807 4.446279 -1.885493 ESP Fit Center 4498 is at 0.457813 4.218823 -1.885493 ESP Fit Center 4499 is at 3.022572 3.519670 -2.160650 ESP Fit Center 4500 is at 2.770365 3.848353 -2.160650 ESP Fit Center 4501 is at 2.441683 4.100560 -2.160650 ESP Fit Center 4502 is at 2.058924 4.259104 -2.160650 ESP Fit Center 4503 is at 1.648173 4.313180 -2.160650 ESP Fit Center 4504 is at 1.237422 4.259104 -2.160650 ESP Fit Center 4505 is at 0.854662 4.100560 -2.160650 ESP Fit Center 4506 is at 0.525980 3.848353 -2.160650 ESP Fit Center 4507 is at 2.587170 3.514072 -2.382022 ESP Fit Center 4508 is at 2.261060 3.787712 -2.382022 ESP Fit Center 4509 is at 1.861026 3.933312 -2.382022 ESP Fit Center 4510 is at 1.435319 3.933312 -2.382022 ESP Fit Center 4511 is at 1.035285 3.787712 -2.382022 ESP Fit Center 4512 is at 0.709175 3.514072 -2.382022 ESP Fit Center 4513 is at 2.370737 3.143333 -2.544157 ESP Fit Center 4514 is at 2.065346 3.448725 -2.544157 ESP Fit Center 4515 is at 1.648173 3.560506 -2.544157 ESP Fit Center 4516 is at 1.231000 3.448725 -2.544157 ESP Fit Center 4517 is at 0.925608 3.143333 -2.544157 ESP Fit Center 4518 is at 0.813827 2.726160 -2.544157 ESP Fit Center 4519 is at 1.231000 2.003595 -2.544157 ESP Fit Center 4520 is at 1.648173 1.891814 -2.544157 ESP Fit Center 4521 is at 2.070546 2.726160 -2.643063 ESP Fit Center 4522 is at 1.859359 3.091946 -2.643063 ESP Fit Center 4523 is at 1.436986 3.091946 -2.643063 ESP Fit Center 4524 is at 1.225800 2.726160 -2.643063 ESP Fit Center 4525 is at 1.436986 2.360374 -2.643063 ESP Fit Center 4526 is at 1.859359 2.360374 -2.643063 ESP Fit Center 4527 is at 1.648173 2.726160 -2.676304 ESP Fit Center 4528 is at 0.288160 2.245760 2.777614 ESP Fit Center 4529 is at 0.710533 2.245760 2.744373 ESP Fit Center 4530 is at 0.499346 2.611546 2.744373 ESP Fit Center 4531 is at 0.076973 2.611546 2.744373 ESP Fit Center 4532 is at -0.134213 2.245760 2.744373 ESP Fit Center 4533 is at 0.076973 1.879974 2.744373 ESP Fit Center 4534 is at 0.499346 1.879974 2.744373 ESP Fit Center 4535 is at 1.122506 2.245760 2.645467 ESP Fit Center 4536 is at 0.705333 2.968325 2.645467 ESP Fit Center 4537 is at 0.288160 3.080106 2.645467 ESP Fit Center 4538 is at -0.129013 2.968325 2.645467 ESP Fit Center 4539 is at -0.434405 2.662933 2.645467 ESP Fit Center 4540 is at -0.546186 2.245760 2.645467 ESP Fit Center 4541 is at -0.434405 1.828587 2.645467 ESP Fit Center 4542 is at 1.010725 1.828587 2.645467 ESP Fit Center 4543 is at 0.501013 3.452912 2.483332 ESP Fit Center 4544 is at 0.075306 3.452912 2.483332 ESP Fit Center 4545 is at -0.324727 3.307312 2.483332 ESP Fit Center 4546 is at -0.650838 3.033672 2.483332 ESP Fit Center 4547 is at -0.863691 2.664999 2.483332 ESP Fit Center 4548 is at -0.937614 2.245760 2.483332 ESP Fit Center 4549 is at 1.227158 1.457847 2.483332 ESP Fit Center 4550 is at 0.288160 3.832780 2.261960 ESP Fit Center 4551 is at -0.122591 3.778704 2.261960 ESP Fit Center 4552 is at -0.505350 3.620160 2.261960 ESP Fit Center 4553 is at -0.834033 3.367953 2.261960 ESP Fit Center 4554 is at -1.086240 3.039270 2.261960 ESP Fit Center 4555 is at -1.244784 2.656511 2.261960 ESP Fit Center 4556 is at 0.288160 4.154948 1.986802 ESP Fit Center 4557 is at -0.136674 4.107081 1.986802 ESP Fit Center 4558 is at -0.540206 3.965879 1.986802 ESP Fit Center 4559 is at -0.902200 3.738423 1.986802 ESP Fit Center 4560 is at -1.204504 3.436119 1.986802 ESP Fit Center 4561 is at -1.431959 3.074126 1.986802 ESP Fit Center 4562 is at -1.573161 2.670594 1.986802 ESP Fit Center 4563 is at -0.022705 4.407872 1.664634 ESP Fit Center 4564 is at -0.426270 4.309968 1.664634 ESP Fit Center 4565 is at -0.804013 4.137459 1.664634 ESP Fit Center 4566 is at -1.142282 3.896578 1.664634 ESP Fit Center 4567 is at -1.428852 3.596033 1.664634 ESP Fit Center 4568 is at -1.653364 3.246685 1.664634 ESP Fit Center 4569 is at -0.129589 4.614929 1.303388 ESP Fit Center 4570 is at -0.534644 4.506395 1.303388 ESP Fit Center 4571 is at -0.914699 4.329172 1.303388 ESP Fit Center 4572 is at -1.258206 4.088646 1.303388 ESP Fit Center 4573 is at -1.554727 3.792125 1.303388 ESP Fit Center 4574 is at -1.795253 3.448619 1.303388 ESP Fit Center 4575 is at 0.076108 4.804842 0.911960 ESP Fit Center 4576 is at -0.342211 4.735037 0.911960 ESP Fit Center 4577 is at -0.743335 4.597331 0.911960 ESP Fit Center 4578 is at -1.116322 4.395480 0.911960 ESP Fit Center 4579 is at -1.450999 4.134990 0.911960 ESP Fit Center 4580 is at -1.738237 3.822967 0.911960 ESP Fit Center 4581 is at -1.970199 3.467923 0.911960 ESP Fit Center 4582 is at -0.129013 4.879686 0.499987 ESP Fit Center 4583 is at -0.535914 4.781998 0.499987 ESP Fit Center 4584 is at -0.922523 4.621859 0.499987 ESP Fit Center 4585 is at -1.279321 4.403213 0.499987 ESP Fit Center 4586 is at -1.597523 4.131443 0.499987 ESP Fit Center 4587 is at -1.869293 3.813241 0.499987 ESP Fit Center 4588 is at -2.087939 3.456443 0.499987 ESP Fit Center 4589 is at -0.021485 4.927945 0.077614 ESP Fit Center 4590 is at -0.427290 4.849244 0.077614 ESP Fit Center 4591 is at -0.816325 4.709520 0.077614 ESP Fit Center 4592 is at -1.179473 4.512046 0.077614 ESP Fit Center 4593 is at -1.508220 4.261453 0.077614 ESP Fit Center 4594 is at -1.794861 3.963614 0.077614 ESP Fit Center 4595 is at -2.032678 3.625510 0.077614 ESP Fit Center 4596 is at -0.129013 4.879686 -0.344759 ESP Fit Center 4597 is at -0.535914 4.781998 -0.344759 ESP Fit Center 4598 is at -0.922523 4.621859 -0.344759 ESP Fit Center 4599 is at -1.279321 4.403213 -0.344759 ESP Fit Center 4600 is at -1.597523 4.131443 -0.344759 ESP Fit Center 4601 is at -1.869293 3.813241 -0.344759 ESP Fit Center 4602 is at -2.087939 3.456443 -0.344759 ESP Fit Center 4603 is at 0.076108 4.804842 -0.756732 ESP Fit Center 4604 is at -0.342211 4.735037 -0.756732 ESP Fit Center 4605 is at -0.743335 4.597331 -0.756732 ESP Fit Center 4606 is at -1.116322 4.395480 -0.756732 ESP Fit Center 4607 is at -1.450999 4.134990 -0.756732 ESP Fit Center 4608 is at -1.738237 3.822967 -0.756732 ESP Fit Center 4609 is at -1.970199 3.467923 -0.756732 ESP Fit Center 4610 is at -0.129589 4.614929 -1.148160 ESP Fit Center 4611 is at -0.534644 4.506395 -1.148160 ESP Fit Center 4612 is at -0.914699 4.329172 -1.148160 ESP Fit Center 4613 is at -1.258206 4.088646 -1.148160 ESP Fit Center 4614 is at -1.554727 3.792125 -1.148160 ESP Fit Center 4615 is at -1.795253 3.448619 -1.148160 ESP Fit Center 4616 is at -1.972475 3.068564 -1.148160 ESP Fit Center 4617 is at -0.022705 4.407872 -1.509406 ESP Fit Center 4618 is at -0.426270 4.309968 -1.509406 ESP Fit Center 4619 is at -0.804013 4.137459 -1.509406 ESP Fit Center 4620 is at -1.142282 3.896578 -1.509406 ESP Fit Center 4621 is at -1.428852 3.596033 -1.509406 ESP Fit Center 4622 is at -1.653364 3.246685 -1.509406 ESP Fit Center 4623 is at -1.807705 2.861161 -1.509406 ESP Fit Center 4624 is at 0.288160 4.154948 -1.831574 ESP Fit Center 4625 is at -0.136674 4.107081 -1.831574 ESP Fit Center 4626 is at -0.540206 3.965879 -1.831574 ESP Fit Center 4627 is at -0.902200 3.738423 -1.831574 ESP Fit Center 4628 is at -1.204504 3.436119 -1.831574 ESP Fit Center 4629 is at -1.431959 3.074126 -1.831574 ESP Fit Center 4630 is at -1.573161 2.670594 -1.831574 ESP Fit Center 4631 is at 0.288160 3.832780 -2.106732 ESP Fit Center 4632 is at -0.122591 3.778704 -2.106732 ESP Fit Center 4633 is at -0.505350 3.620160 -2.106732 ESP Fit Center 4634 is at -0.834033 3.367953 -2.106732 ESP Fit Center 4635 is at -1.086240 3.039270 -2.106732 ESP Fit Center 4636 is at -1.244784 2.656511 -2.106732 ESP Fit Center 4637 is at -1.298860 2.245760 -2.106732 ESP Fit Center 4638 is at 0.501013 3.452912 -2.328104 ESP Fit Center 4639 is at 0.075306 3.452912 -2.328104 ESP Fit Center 4640 is at -0.324727 3.307312 -2.328104 ESP Fit Center 4641 is at -0.650838 3.033672 -2.328104 ESP Fit Center 4642 is at -0.863691 2.664999 -2.328104 ESP Fit Center 4643 is at -0.937614 2.245760 -2.328104 ESP Fit Center 4644 is at -0.863691 1.826520 -2.328104 ESP Fit Center 4645 is at 1.227158 1.457847 -2.328104 ESP Fit Center 4646 is at 0.288160 3.080106 -2.490238 ESP Fit Center 4647 is at -0.129013 2.968325 -2.490238 ESP Fit Center 4648 is at -0.434405 2.662933 -2.490238 ESP Fit Center 4649 is at -0.546186 2.245760 -2.490238 ESP Fit Center 4650 is at -0.434405 1.828587 -2.490238 ESP Fit Center 4651 is at 0.705333 1.523195 -2.490238 ESP Fit Center 4652 is at 1.010725 1.828587 -2.490238 ESP Fit Center 4653 is at 0.710533 2.245760 -2.589144 ESP Fit Center 4654 is at 0.499346 2.611546 -2.589144 ESP Fit Center 4655 is at 0.076973 2.611546 -2.589144 ESP Fit Center 4656 is at -0.134213 2.245760 -2.589144 ESP Fit Center 4657 is at 0.076973 1.879974 -2.589144 ESP Fit Center 4658 is at 0.499346 1.879974 -2.589144 ESP Fit Center 4659 is at 0.288160 2.245760 -2.622386 ESP Fit Center 4660 is at 6.033597 1.874189 0.501684 ESP Fit Center 4661 is at 5.672465 2.082689 0.501684 ESP Fit Center 4662 is at 6.575573 1.606569 0.128249 ESP Fit Center 4663 is at 6.296419 1.916601 0.128249 ESP Fit Center 4664 is at 5.958905 2.161819 0.128249 ESP Fit Center 4665 is at 5.577784 2.331506 0.128249 ESP Fit Center 4666 is at 6.918351 1.244310 -0.276952 ESP Fit Center 4667 is at 6.722581 1.610570 -0.276952 ESP Fit Center 4668 is at 6.459118 1.931599 -0.276952 ESP Fit Center 4669 is at 6.138089 2.195062 -0.276952 ESP Fit Center 4670 is at 5.771829 2.390832 -0.276952 ESP Fit Center 4671 is at 5.374414 2.511386 -0.276952 ESP Fit Center 4672 is at 7.082081 0.842379 -0.698347 ESP Fit Center 4673 is at 6.966390 1.236387 -0.698347 ESP Fit Center 4674 is at 6.778223 1.601381 -0.698347 ESP Fit Center 4675 is at 6.524381 1.924167 -0.698347 ESP Fit Center 4676 is at 6.214038 2.193080 -0.698347 ESP Fit Center 4677 is at 5.858412 2.398401 -0.698347 ESP Fit Center 4678 is at 5.470355 2.532709 -0.698347 ESP Fit Center 4679 is at 7.079612 0.433596 -1.119742 ESP Fit Center 4680 is at 7.038905 0.846894 -1.119742 ESP Fit Center 4681 is at 6.918351 1.244310 -1.119742 ESP Fit Center 4682 is at 6.722581 1.610570 -1.119742 ESP Fit Center 4683 is at 6.459118 1.931599 -1.119742 ESP Fit Center 4684 is at 6.138089 2.195062 -1.119742 ESP Fit Center 4685 is at 5.771829 2.390832 -1.119742 ESP Fit Center 4686 is at 5.374414 2.511386 -1.119742 ESP Fit Center 4687 is at 6.956695 0.433596 -1.524943 ESP Fit Center 4688 is at 6.913087 0.848501 -1.524943 ESP Fit Center 4689 is at 6.784168 1.245272 -1.524943 ESP Fit Center 4690 is at 6.575573 1.606569 -1.524943 ESP Fit Center 4691 is at 6.296419 1.916601 -1.524943 ESP Fit Center 4692 is at 5.958905 2.161819 -1.524943 ESP Fit Center 4693 is at 5.577784 2.331506 -1.524943 ESP Fit Center 4694 is at 5.169710 2.418244 -1.524943 ESP Fit Center 4695 is at 6.913087 0.018692 -1.524943 ESP Fit Center 4696 is at 6.757090 0.433596 -1.898379 ESP Fit Center 4697 is at 6.708679 0.847777 -1.898379 ESP Fit Center 4698 is at 6.566057 1.239628 -1.898379 ESP Fit Center 4699 is at 6.336912 1.588026 -1.898379 ESP Fit Center 4700 is at 6.033597 1.874189 -1.898379 ESP Fit Center 4701 is at 5.672465 2.082689 -1.898379 ESP Fit Center 4702 is at 5.272983 2.202286 -1.898379 ESP Fit Center 4703 is at 4.856689 2.226532 -1.898379 ESP Fit Center 4704 is at 6.708679 0.019416 -1.898379 ESP Fit Center 4705 is at 6.488466 0.433596 -2.225698 ESP Fit Center 4706 is at 6.431828 0.845671 -2.225698 ESP Fit Center 4707 is at 6.266113 1.227183 -2.225698 ESP Fit Center 4708 is at 6.003613 1.549839 -2.225698 ESP Fit Center 4709 is at 5.663796 1.789708 -2.225698 ESP Fit Center 4710 is at 5.271864 1.929001 -2.225698 ESP Fit Center 4711 is at 4.856885 1.957386 -2.225698 ESP Fit Center 4712 is at 4.449637 1.872759 -2.225698 ESP Fit Center 4713 is at 6.431828 0.021522 -2.225698 ESP Fit Center 4714 is at 6.161147 0.433596 -2.494322 ESP Fit Center 4715 is at 6.088776 0.844031 -2.494322 ESP Fit Center 4716 is at 5.880393 1.204962 -2.494322 ESP Fit Center 4717 is at 5.561131 1.472854 -2.494322 ESP Fit Center 4718 is at 5.169499 1.615397 -2.494322 ESP Fit Center 4719 is at 4.752732 1.615397 -2.494322 ESP Fit Center 4720 is at 4.361100 1.472854 -2.494322 ESP Fit Center 4721 is at 4.041838 1.204962 -2.494322 ESP Fit Center 4722 is at 3.833455 0.844031 -2.494322 ESP Fit Center 4723 is at 3.761084 0.433596 -2.494322 ESP Fit Center 4724 is at 6.088776 0.023161 -2.494322 ESP Fit Center 4725 is at 5.787712 0.433596 -2.693927 ESP Fit Center 4726 is at 5.676969 0.846894 -2.693927 ESP Fit Center 4727 is at 5.374414 1.149450 -2.693927 ESP Fit Center 4728 is at 4.961115 1.260193 -2.693927 ESP Fit Center 4729 is at 4.547817 1.149450 -2.693927 ESP Fit Center 4730 is at 4.245262 0.846894 -2.693927 ESP Fit Center 4731 is at 4.134519 0.433596 -2.693927 ESP Fit Center 4732 is at 4.245262 0.020298 -2.693927 ESP Fit Center 4733 is at 5.374414 -0.282257 -2.693927 ESP Fit Center 4734 is at 5.676969 0.020298 -2.693927 ESP Fit Center 4735 is at 5.382511 0.433596 -2.816843 ESP Fit Center 4736 is at 5.171813 0.798535 -2.816843 ESP Fit Center 4737 is at 4.750418 0.798535 -2.816843 ESP Fit Center 4738 is at 4.539720 0.433596 -2.816843 ESP Fit Center 4739 is at 4.750418 0.068658 -2.816843 ESP Fit Center 4740 is at 5.171813 0.068658 -2.816843 ESP Fit Center 4741 is at 4.961115 0.433596 -2.858347 ESP Fit Center 4742 is at -2.449880 1.997957 2.220550 ESP Fit Center 4743 is at -2.752435 1.695402 2.220550 ESP Fit Center 4744 is at -2.244965 2.463904 2.020945 ESP Fit Center 4745 is at -2.636598 2.321362 2.020945 ESP Fit Center 4746 is at -2.955860 2.053469 2.020945 ESP Fit Center 4747 is at -3.164243 1.692539 2.020945 ESP Fit Center 4748 is at -2.140812 2.805894 1.752321 ESP Fit Center 4749 is at -2.548061 2.721267 1.752321 ESP Fit Center 4750 is at -2.917375 2.529903 1.752321 ESP Fit Center 4751 is at -3.221365 2.245996 1.752321 ESP Fit Center 4752 is at -3.437485 1.890602 1.752321 ESP Fit Center 4753 is at -2.141009 3.075040 1.425002 ESP Fit Center 4754 is at -2.551673 3.002629 1.425002 ESP Fit Center 4755 is at -2.934569 2.837463 1.425002 ESP Fit Center 4756 is at -3.269054 2.588448 1.425002 ESP Fit Center 4757 is at -3.537097 2.269008 1.425002 ESP Fit Center 4758 is at -2.245177 3.266752 1.051567 ESP Fit Center 4759 is at -2.653250 3.180013 1.051567 ESP Fit Center 4760 is at -3.034372 3.010327 1.051567 ESP Fit Center 4761 is at -3.371885 2.765109 1.051567 ESP Fit Center 4762 is at -3.651040 2.455076 1.051567 ESP Fit Center 4763 is at -2.449880 3.359894 0.646365 ESP Fit Center 4764 is at -2.847295 3.239339 0.646365 ESP Fit Center 4765 is at -3.213555 3.043569 0.646365 ESP Fit Center 4766 is at -3.534585 2.780107 0.646365 ESP Fit Center 4767 is at -2.343982 3.420118 0.224970 ESP Fit Center 4768 is at -2.743049 3.323306 0.224970 ESP Fit Center 4769 is at -3.116582 3.152719 0.224970 ESP Fit Center 4770 is at -3.451081 2.914523 0.224970 ESP Fit Center 4771 is at -2.449880 3.359894 -0.196425 ESP Fit Center 4772 is at -2.847295 3.239339 -0.196425 ESP Fit Center 4773 is at -3.213555 3.043569 -0.196425 ESP Fit Center 4774 is at -2.245177 3.266752 -0.601626 ESP Fit Center 4775 is at -2.653250 3.180013 -0.601626 ESP Fit Center 4776 is at -3.034372 3.010327 -0.601626 ESP Fit Center 4777 is at -2.141009 3.075040 -0.975061 ESP Fit Center 4778 is at -2.551673 3.002629 -0.975061 ESP Fit Center 4779 is at -2.934569 2.837463 -0.975061 ESP Fit Center 4780 is at -2.140812 2.805894 -1.302380 ESP Fit Center 4781 is at -2.548061 2.721267 -1.302380 ESP Fit Center 4782 is at -2.917375 2.529903 -1.302380 ESP Fit Center 4783 is at -2.244965 2.463904 -1.571004 ESP Fit Center 4784 is at -2.636598 2.321362 -1.571004 ESP Fit Center 4785 is at -1.721903 -3.484447 0.571901 ESP Fit Center 4786 is at -1.618486 -3.515707 0.149528 ESP Fit Center 4787 is at -1.207847 -3.468301 0.149528 ESP Fit Center 4788 is at -1.721903 -3.484447 -0.272845 ESP Fit Center 4789 is at -1.304730 -3.451615 -0.272845 ESP Fit Center 4790 is at -0.897830 -3.353926 -0.272845 ESP Fit Center 4791 is at -1.933955 -3.376770 -0.684818 ESP Fit Center 4792 is at -1.509852 -3.376770 -0.684818 ESP Fit Center 4793 is at -1.091533 -3.306965 -0.684818 ESP Fit Center 4794 is at -0.690409 -3.169259 -0.684818 ESP Fit Center 4795 is at 2.831805 -3.457141 2.021225 ESP Fit Center 4796 is at 3.245103 -3.346398 2.021225 ESP Fit Center 4797 is at 2.231789 -3.669803 1.821620 ESP Fit Center 4798 is at 2.623421 -3.812345 1.821620 ESP Fit Center 4799 is at 3.040188 -3.812345 1.821620 ESP Fit Center 4800 is at 3.431821 -3.669803 1.821620 ESP Fit Center 4801 is at 3.751082 -3.401910 1.821620 ESP Fit Center 4802 is at 1.951012 -3.878344 1.552996 ESP Fit Center 4803 is at 2.320326 -4.069708 1.552996 ESP Fit Center 4804 is at 2.727575 -4.154335 1.552996 ESP Fit Center 4805 is at 3.142553 -4.125949 1.552996 ESP Fit Center 4806 is at 3.534485 -3.986657 1.552996 ESP Fit Center 4807 is at 3.874303 -3.746788 1.552996 ESP Fit Center 4808 is at 1.599332 -3.936889 1.225677 ESP Fit Center 4809 is at 1.933818 -4.185904 1.225677 ESP Fit Center 4810 is at 2.316713 -4.351069 1.225677 ESP Fit Center 4811 is at 2.727378 -4.423481 1.225677 ESP Fit Center 4812 is at 3.143672 -4.399234 1.225677 ESP Fit Center 4813 is at 3.543154 -4.279637 1.225677 ESP Fit Center 4814 is at 3.904286 -4.071137 1.225677 ESP Fit Center 4815 is at 1.496501 -4.113550 0.852241 ESP Fit Center 4816 is at 1.834015 -4.358768 0.852241 ESP Fit Center 4817 is at 2.215137 -4.528454 0.852241 ESP Fit Center 4818 is at 2.623210 -4.615193 0.852241 ESP Fit Center 4819 is at 3.040400 -4.615193 0.852241 ESP Fit Center 4820 is at 3.448473 -4.528454 0.852241 ESP Fit Center 4821 is at 3.829595 -4.358768 0.852241 ESP Fit Center 4822 is at 1.333802 -4.128548 0.447040 ESP Fit Center 4823 is at 1.654831 -4.392010 0.447040 ESP Fit Center 4824 is at 2.021091 -4.587780 0.447040 ESP Fit Center 4825 is at 2.418507 -4.708335 0.447040 ESP Fit Center 4826 is at 2.831805 -4.749041 0.447040 ESP Fit Center 4827 is at 3.245103 -4.708335 0.447040 ESP Fit Center 4828 is at 3.642518 -4.587780 0.447040 ESP Fit Center 4829 is at 4.008778 -4.392010 0.447040 ESP Fit Center 4830 is at 1.417306 -4.262964 0.025645 ESP Fit Center 4831 is at 1.751805 -4.501160 0.025645 ESP Fit Center 4832 is at 2.125338 -4.671747 0.025645 ESP Fit Center 4833 is at 2.524405 -4.768559 0.025645 ESP Fit Center 4834 is at 2.934582 -4.788098 0.025645 ESP Fit Center 4835 is at 3.341044 -4.729658 0.025645 ESP Fit Center 4836 is at 3.729101 -4.595350 0.025645 ESP Fit Center 4837 is at 4.084728 -4.390029 0.025645 ESP Fit Center 4838 is at 1.333802 -4.128548 -0.395750 ESP Fit Center 4839 is at 1.654831 -4.392010 -0.395750 ESP Fit Center 4840 is at 2.021091 -4.587780 -0.395750 ESP Fit Center 4841 is at 2.418507 -4.708335 -0.395750 ESP Fit Center 4842 is at 2.831805 -4.749041 -0.395750 ESP Fit Center 4843 is at 3.245103 -4.708335 -0.395750 ESP Fit Center 4844 is at 3.642518 -4.587780 -0.395750 ESP Fit Center 4845 is at 4.008778 -4.392010 -0.395750 ESP Fit Center 4846 is at 1.496501 -4.113550 -0.800951 ESP Fit Center 4847 is at 1.834015 -4.358768 -0.800951 ESP Fit Center 4848 is at 2.215137 -4.528454 -0.800951 ESP Fit Center 4849 is at 2.623210 -4.615193 -0.800951 ESP Fit Center 4850 is at 3.040400 -4.615193 -0.800951 ESP Fit Center 4851 is at 3.448473 -4.528454 -0.800951 ESP Fit Center 4852 is at 3.829595 -4.358768 -0.800951 ESP Fit Center 4853 is at 4.167108 -4.113550 -0.800951 ESP Fit Center 4854 is at 1.599332 -3.936889 -1.174386 ESP Fit Center 4855 is at 1.933818 -4.185904 -1.174386 ESP Fit Center 4856 is at 2.316713 -4.351069 -1.174386 ESP Fit Center 4857 is at 2.727378 -4.423481 -1.174386 ESP Fit Center 4858 is at 3.143672 -4.399234 -1.174386 ESP Fit Center 4859 is at 3.543154 -4.279637 -1.174386 ESP Fit Center 4860 is at 3.904286 -4.071137 -1.174386 ESP Fit Center 4861 is at 1.951012 -3.878344 -1.501705 ESP Fit Center 4862 is at 2.320326 -4.069708 -1.501705 ESP Fit Center 4863 is at 2.727575 -4.154335 -1.501705 ESP Fit Center 4864 is at 3.142553 -4.125949 -1.501705 ESP Fit Center 4865 is at 3.534485 -3.986657 -1.501705 ESP Fit Center 4866 is at 3.874303 -3.746788 -1.501705 ESP Fit Center 4867 is at 2.231789 -3.669803 -1.770329 ESP Fit Center 4868 is at 2.623421 -3.812345 -1.770329 ESP Fit Center 4869 is at 3.040188 -3.812345 -1.770329 ESP Fit Center 4870 is at 3.431821 -3.669803 -1.770329 ESP Fit Center 4871 is at 3.751082 -3.401910 -1.770329 ESP Fit Center 4872 is at 2.831805 -3.457141 -1.969935 ESP Fit Center 4873 is at 3.245103 -3.346398 -1.969935 ESP Fit Center 4874 is at 2.244545 4.486824 2.005924 ESP Fit Center 4875 is at 1.831247 4.597566 2.005924 ESP Fit Center 4876 is at 2.750524 4.542336 1.806319 ESP Fit Center 4877 is at 2.431263 4.810228 1.806319 ESP Fit Center 4878 is at 2.039630 4.952771 1.806319 ESP Fit Center 4879 is at 1.622863 4.952771 1.806319 ESP Fit Center 4880 is at 1.231231 4.810228 1.806319 ESP Fit Center 4881 is at 3.136245 4.564557 1.537695 ESP Fit Center 4882 is at 2.873745 4.887213 1.537695 ESP Fit Center 4883 is at 2.533927 5.127082 1.537695 ESP Fit Center 4884 is at 2.141995 5.266375 1.537695 ESP Fit Center 4885 is at 1.727017 5.294760 1.537695 ESP Fit Center 4886 is at 1.319768 5.210133 1.537695 ESP Fit Center 4887 is at 0.950454 5.018770 1.537695 ESP Fit Center 4888 is at 0.646464 4.734863 1.537695 ESP Fit Center 4889 is at 3.436188 4.577002 1.210376 ESP Fit Center 4890 is at 3.207043 4.925400 1.210376 ESP Fit Center 4891 is at 2.903728 5.211563 1.210376 ESP Fit Center 4892 is at 2.542596 5.420063 1.210376 ESP Fit Center 4893 is at 2.143114 5.539660 1.210376 ESP Fit Center 4894 is at 1.726820 5.563906 1.210376 ESP Fit Center 4895 is at 1.316155 5.491495 1.210376 ESP Fit Center 4896 is at 0.933259 5.326330 1.210376 ESP Fit Center 4897 is at 0.598774 5.077315 1.210376 ESP Fit Center 4898 is at 3.654300 4.582646 0.836941 ESP Fit Center 4899 is at 3.445705 4.943943 0.836941 ESP Fit Center 4900 is at 3.166550 5.253975 0.836941 ESP Fit Center 4901 is at 2.829037 5.499193 0.836941 ESP Fit Center 4902 is at 2.447915 5.668879 0.836941 ESP Fit Center 4903 is at 2.039842 5.755618 0.836941 ESP Fit Center 4904 is at 1.622652 5.755618 0.836941 ESP Fit Center 4905 is at 1.214579 5.668879 0.836941 ESP Fit Center 4906 is at 0.833457 5.499193 0.836941 ESP Fit Center 4907 is at 0.495943 5.253975 0.836941 ESP Fit Center 4908 is at 0.216789 4.943943 0.836941 ESP Fit Center 4909 is at 3.788482 4.581684 0.431740 ESP Fit Center 4910 is at 3.592712 4.947944 0.431740 ESP Fit Center 4911 is at 3.329250 5.268973 0.431740 ESP Fit Center 4912 is at 3.008220 5.532435 0.431740 ESP Fit Center 4913 is at 2.641960 5.728206 0.431740 ESP Fit Center 4914 is at 2.244545 5.848760 0.431740 ESP Fit Center 4915 is at 1.831247 5.889466 0.431740 ESP Fit Center 4916 is at 1.417949 5.848760 0.431740 ESP Fit Center 4917 is at 1.020533 5.728206 0.431740 ESP Fit Center 4918 is at 0.654273 5.532435 0.431740 ESP Fit Center 4919 is at 0.333244 5.268973 0.431740 ESP Fit Center 4920 is at 0.069781 4.947944 0.431740 ESP Fit Center 4921 is at 3.836521 4.573761 0.010345 ESP Fit Center 4922 is at 3.648354 4.938754 0.010345 ESP Fit Center 4923 is at 3.394512 5.261541 0.010345 ESP Fit Center 4924 is at 3.084170 5.530454 0.010345 ESP Fit Center 4925 is at 2.728543 5.735775 0.010345 ESP Fit Center 4926 is at 2.340486 5.870083 0.010345 ESP Fit Center 4927 is at 1.934024 5.928524 0.010345 ESP Fit Center 4928 is at 1.523847 5.908985 0.010345 ESP Fit Center 4929 is at 1.124780 5.812172 0.010345 ESP Fit Center 4930 is at 0.751247 5.641585 0.010345 ESP Fit Center 4931 is at 0.416747 5.403389 0.010345 ESP Fit Center 4932 is at 0.133372 5.106194 0.010345 ESP Fit Center 4933 is at 3.788482 4.581684 -0.411051 ESP Fit Center 4934 is at 3.592712 4.947944 -0.411051 ESP Fit Center 4935 is at 3.329250 5.268973 -0.411051 ESP Fit Center 4936 is at 3.008220 5.532435 -0.411051 ESP Fit Center 4937 is at 2.641960 5.728206 -0.411051 ESP Fit Center 4938 is at 2.244545 5.848760 -0.411051 ESP Fit Center 4939 is at 1.831247 5.889466 -0.411051 ESP Fit Center 4940 is at 1.417949 5.848760 -0.411051 ESP Fit Center 4941 is at 1.020533 5.728206 -0.411051 ESP Fit Center 4942 is at 0.654273 5.532435 -0.411051 ESP Fit Center 4943 is at 0.333244 5.268973 -0.411051 ESP Fit Center 4944 is at 0.069781 4.947944 -0.411051 ESP Fit Center 4945 is at 3.654300 4.582646 -0.816252 ESP Fit Center 4946 is at 3.445705 4.943943 -0.816252 ESP Fit Center 4947 is at 3.166550 5.253975 -0.816252 ESP Fit Center 4948 is at 2.829037 5.499193 -0.816252 ESP Fit Center 4949 is at 2.447915 5.668879 -0.816252 ESP Fit Center 4950 is at 2.039842 5.755618 -0.816252 ESP Fit Center 4951 is at 1.622652 5.755618 -0.816252 ESP Fit Center 4952 is at 1.214579 5.668879 -0.816252 ESP Fit Center 4953 is at 0.833457 5.499193 -0.816252 ESP Fit Center 4954 is at 0.495943 5.253975 -0.816252 ESP Fit Center 4955 is at 0.216789 4.943943 -0.816252 ESP Fit Center 4956 is at 3.578810 4.185150 -1.189687 ESP Fit Center 4957 is at 3.436188 4.577002 -1.189687 ESP Fit Center 4958 is at 3.207043 4.925400 -1.189687 ESP Fit Center 4959 is at 2.903728 5.211563 -1.189687 ESP Fit Center 4960 is at 2.542596 5.420063 -1.189687 ESP Fit Center 4961 is at 2.143114 5.539660 -1.189687 ESP Fit Center 4962 is at 1.726820 5.563906 -1.189687 ESP Fit Center 4963 is at 1.316155 5.491495 -1.189687 ESP Fit Center 4964 is at 0.933259 5.326330 -1.189687 ESP Fit Center 4965 is at 0.598774 5.077315 -1.189687 ESP Fit Center 4966 is at 0.330732 4.757874 -1.189687 ESP Fit Center 4967 is at 3.136245 4.564557 -1.517006 ESP Fit Center 4968 is at 2.873745 4.887213 -1.517006 ESP Fit Center 4969 is at 2.533927 5.127082 -1.517006 ESP Fit Center 4970 is at 2.141995 5.266375 -1.517006 ESP Fit Center 4971 is at 1.727017 5.294760 -1.517006 ESP Fit Center 4972 is at 1.319768 5.210133 -1.517006 ESP Fit Center 4973 is at 0.950454 5.018770 -1.517006 ESP Fit Center 4974 is at 0.646464 4.734863 -1.517006 ESP Fit Center 4975 is at 2.750524 4.542336 -1.785630 ESP Fit Center 4976 is at 2.431263 4.810228 -1.785630 ESP Fit Center 4977 is at 2.039630 4.952771 -1.785630 ESP Fit Center 4978 is at 1.622863 4.952771 -1.785630 ESP Fit Center 4979 is at 1.231231 4.810228 -1.785630 ESP Fit Center 4980 is at 2.244545 4.486824 -1.985235 ESP Fit Center 4981 is at 1.831247 4.597566 -1.985235 ESP Fit Center 4982 is at 5.021195 -0.156350 3.136688 ESP Fit Center 4983 is at 5.442590 -0.156350 3.095184 ESP Fit Center 4984 is at 5.231893 0.208588 3.095184 ESP Fit Center 4985 is at 4.810497 0.208588 3.095184 ESP Fit Center 4986 is at 4.599800 -0.156350 3.095184 ESP Fit Center 4987 is at 4.810497 -0.521289 3.095184 ESP Fit Center 4988 is at 5.231893 -0.521289 3.095184 ESP Fit Center 4989 is at 5.847791 -0.156350 2.972267 ESP Fit Center 4990 is at 5.737048 0.256948 2.972267 ESP Fit Center 4991 is at 5.434493 0.559503 2.972267 ESP Fit Center 4992 is at 5.021195 0.670246 2.972267 ESP Fit Center 4993 is at 4.607897 0.559503 2.972267 ESP Fit Center 4994 is at 4.305342 0.256948 2.972267 ESP Fit Center 4995 is at 4.194599 -0.156350 2.972267 ESP Fit Center 4996 is at 4.305342 -0.569649 2.972267 ESP Fit Center 4997 is at 4.607897 -0.872204 2.972267 ESP Fit Center 4998 is at 5.021195 -0.982947 2.972267 ESP Fit Center 4999 is at 5.434493 -0.872204 2.972267 ESP Fit Center 5000 is at 5.737048 -0.569649 2.972267 ESP Fit Center 5001 is at 6.221227 -0.156350 2.772662 ESP Fit Center 5002 is at 6.148856 0.254085 2.772662 ESP Fit Center 5003 is at 5.940473 0.615015 2.772662 ESP Fit Center 5004 is at 5.621211 0.882907 2.772662 ESP Fit Center 5005 is at 5.229578 1.025450 2.772662 ESP Fit Center 5006 is at 4.812812 1.025450 2.772662 ESP Fit Center 5007 is at 4.421179 0.882907 2.772662 ESP Fit Center 5008 is at 4.101917 0.615015 2.772662 ESP Fit Center 5009 is at 3.893534 0.254085 2.772662 ESP Fit Center 5010 is at 3.821163 -0.156350 2.772662 ESP Fit Center 5011 is at 3.893534 -0.566786 2.772662 ESP Fit Center 5012 is at 4.101917 -0.927716 2.772662 ESP Fit Center 5013 is at 4.421179 -1.195608 2.772662 ESP Fit Center 5014 is at 4.812812 -1.338151 2.772662 ESP Fit Center 5015 is at 5.229578 -1.338151 2.772662 ESP Fit Center 5016 is at 5.621211 -1.195608 2.772662 ESP Fit Center 5017 is at 5.940473 -0.927716 2.772662 ESP Fit Center 5018 is at 6.148856 -0.566786 2.772662 ESP Fit Center 5019 is at 6.548546 -0.156350 2.504038 ESP Fit Center 5020 is at 6.491907 0.255724 2.504038 ESP Fit Center 5021 is at 6.326193 0.637236 2.504038 ESP Fit Center 5022 is at 6.063693 0.959892 2.504038 ESP Fit Center 5023 is at 5.723876 1.199762 2.504038 ESP Fit Center 5024 is at 5.331944 1.339054 2.504038 ESP Fit Center 5025 is at 4.916965 1.367440 2.504038 ESP Fit Center 5026 is at 4.509716 1.282812 2.504038 ESP Fit Center 5027 is at 4.140402 1.091449 2.504038 ESP Fit Center 5028 is at 3.836412 0.807542 2.504038 ESP Fit Center 5029 is at 3.620292 0.452148 2.504038 ESP Fit Center 5030 is at 4.140402 -1.404150 2.504038 ESP Fit Center 5031 is at 4.509716 -1.595513 2.504038 ESP Fit Center 5032 is at 4.916965 -1.680141 2.504038 ESP Fit Center 5033 is at 5.331944 -1.651755 2.504038 ESP Fit Center 5034 is at 5.723876 -1.512463 2.504038 ESP Fit Center 5035 is at 6.063693 -1.272593 2.504038 ESP Fit Center 5036 is at 6.326193 -0.949937 2.504038 ESP Fit Center 5037 is at 6.491907 -0.568425 2.504038 ESP Fit Center 5038 is at 6.817169 -0.156350 2.176719 ESP Fit Center 5039 is at 6.768759 0.257830 2.176719 ESP Fit Center 5040 is at 6.626136 0.649681 2.176719 ESP Fit Center 5041 is at 6.396991 0.998080 2.176719 ESP Fit Center 5042 is at 6.093677 1.284242 2.176719 ESP Fit Center 5043 is at 5.732544 1.492742 2.176719 ESP Fit Center 5044 is at 5.333063 1.612339 2.176719 ESP Fit Center 5045 is at 4.916768 1.636585 2.176719 ESP Fit Center 5046 is at 4.506104 1.564174 2.176719 ESP Fit Center 5047 is at 5.732544 -1.805443 2.176719 ESP Fit Center 5048 is at 6.093677 -1.596943 2.176719 ESP Fit Center 5049 is at 6.396991 -1.310781 2.176719 ESP Fit Center 5050 is at 6.626136 -0.962382 2.176719 ESP Fit Center 5051 is at 6.768759 -0.570531 2.176719 ESP Fit Center 5052 is at 7.016775 -0.156350 1.803284 ESP Fit Center 5053 is at 6.973167 0.258554 1.803284 ESP Fit Center 5054 is at 6.844248 0.655325 1.803284 ESP Fit Center 5055 is at 6.635653 1.016622 1.803284 ESP Fit Center 5056 is at 6.356499 1.326654 1.803284 ESP Fit Center 5057 is at 6.018985 1.571872 1.803284 ESP Fit Center 5058 is at 5.637863 1.741559 1.803284 ESP Fit Center 5059 is at 5.229790 1.828297 1.803284 ESP Fit Center 5060 is at 4.812600 1.828297 1.803284 ESP Fit Center 5061 is at 6.356499 -1.639355 1.803284 ESP Fit Center 5062 is at 6.635653 -1.329323 1.803284 ESP Fit Center 5063 is at 6.844248 -0.968026 1.803284 ESP Fit Center 5064 is at 6.973167 -0.571255 1.803284 ESP Fit Center 5065 is at 7.139691 -0.156350 1.398083 ESP Fit Center 5066 is at 7.098985 0.256948 1.398083 ESP Fit Center 5067 is at 6.978430 0.654363 1.398083 ESP Fit Center 5068 is at 6.782660 1.020623 1.398083 ESP Fit Center 5069 is at 6.519198 1.341653 1.398083 ESP Fit Center 5070 is at 6.198168 1.605115 1.398083 ESP Fit Center 5071 is at 5.831908 1.800885 1.398083 ESP Fit Center 5072 is at 5.434493 1.921439 1.398083 ESP Fit Center 5073 is at 5.021195 1.962146 1.398083 ESP Fit Center 5074 is at 6.978430 -0.967064 1.398083 ESP Fit Center 5075 is at 7.098985 -0.569649 1.398083 ESP Fit Center 5076 is at 7.181195 -0.156350 0.976688 ESP Fit Center 5077 is at 7.142161 0.252432 0.976688 ESP Fit Center 5078 is at 7.026470 0.646440 0.976688 ESP Fit Center 5079 is at 6.838303 1.011434 0.976688 ESP Fit Center 5080 is at 6.584461 1.334220 0.976688 ESP Fit Center 5081 is at 6.274118 1.603134 0.976688 ESP Fit Center 5082 is at 5.918491 1.808455 0.976688 ESP Fit Center 5083 is at 5.019625 -2.351643 2.328975 ESP Fit Center 5084 is at 5.441020 -2.351643 2.287471 ESP Fit Center 5085 is at 5.230322 -1.986704 2.287471 ESP Fit Center 5086 is at 4.808927 -1.986704 2.287471 ESP Fit Center 5087 is at 4.598229 -2.351643 2.287471 ESP Fit Center 5088 is at 4.808927 -2.716582 2.287471 ESP Fit Center 5089 is at 5.230322 -2.716582 2.287471 ESP Fit Center 5090 is at 5.846221 -2.351643 2.164554 ESP Fit Center 5091 is at 5.735478 -1.938345 2.164554 ESP Fit Center 5092 is at 4.303771 -1.938345 2.164554 ESP Fit Center 5093 is at 4.193028 -2.351643 2.164554 ESP Fit Center 5094 is at 4.303771 -2.764941 2.164554 ESP Fit Center 5095 is at 4.606326 -3.067496 2.164554 ESP Fit Center 5096 is at 5.019625 -3.178239 2.164554 ESP Fit Center 5097 is at 5.432923 -3.067496 2.164554 ESP Fit Center 5098 is at 5.735478 -2.764941 2.164554 ESP Fit Center 5099 is at 6.219656 -2.351643 1.964949 ESP Fit Center 5100 is at 6.147285 -1.941208 1.964949 ESP Fit Center 5101 is at 4.100347 -3.123009 1.964949 ESP Fit Center 5102 is at 4.419609 -3.390901 1.964949 ESP Fit Center 5103 is at 4.811241 -3.533444 1.964949 ESP Fit Center 5104 is at 5.228008 -3.533444 1.964949 ESP Fit Center 5105 is at 5.619640 -3.390901 1.964949 ESP Fit Center 5106 is at 5.938902 -3.123009 1.964949 ESP Fit Center 5107 is at 6.147285 -2.762078 1.964949 ESP Fit Center 5108 is at 6.546975 -2.351643 1.696325 ESP Fit Center 5109 is at 4.138831 -3.599443 1.696325 ESP Fit Center 5110 is at 4.508146 -3.790806 1.696325 ESP Fit Center 5111 is at 4.915394 -3.875433 1.696325 ESP Fit Center 5112 is at 5.330373 -3.847048 1.696325 ESP Fit Center 5113 is at 5.722305 -3.707755 1.696325 ESP Fit Center 5114 is at 6.062123 -3.467886 1.696325 ESP Fit Center 5115 is at 6.324623 -3.145230 1.696325 ESP Fit Center 5116 is at 6.490337 -2.763717 1.696325 ESP Fit Center 5117 is at 4.121637 -3.907002 1.369006 ESP Fit Center 5118 is at 4.504533 -4.072168 1.369006 ESP Fit Center 5119 is at 4.915198 -4.144579 1.369006 ESP Fit Center 5120 is at 5.331492 -4.120332 1.369006 ESP Fit Center 5121 is at 5.730974 -4.000736 1.369006 ESP Fit Center 5122 is at 6.092106 -3.792236 1.369006 ESP Fit Center 5123 is at 6.395421 -3.506073 1.369006 ESP Fit Center 5124 is at 6.624566 -3.157675 1.369006 ESP Fit Center 5125 is at 6.767188 -2.765823 1.369006 ESP Fit Center 5126 is at 4.402956 -4.249552 0.995571 ESP Fit Center 5127 is at 4.811030 -4.336291 0.995571 ESP Fit Center 5128 is at 5.228219 -4.336291 0.995571 ESP Fit Center 5129 is at 5.636293 -4.249552 0.995571 ESP Fit Center 5130 is at 6.017414 -4.079866 0.995571 ESP Fit Center 5131 is at 6.354928 -3.834648 0.995571 ESP Fit Center 5132 is at 6.634083 -3.524615 0.995571 ESP Fit Center 5133 is at 6.842677 -3.163318 0.995571 ESP Fit Center 5134 is at 6.971596 -2.766547 0.995571 ESP Fit Center 5135 is at 4.208911 -4.308878 0.590370 ESP Fit Center 5136 is at 4.606326 -4.429433 0.590370 ESP Fit Center 5137 is at 5.019625 -4.470139 0.590370 ESP Fit Center 5138 is at 5.432923 -4.429433 0.590370 ESP Fit Center 5139 is at 5.830338 -4.308878 0.590370 ESP Fit Center 5140 is at 6.196598 -4.113108 0.590370 ESP Fit Center 5141 is at 6.517628 -3.849646 0.590370 ESP Fit Center 5142 is at 6.781090 -3.528616 0.590370 ESP Fit Center 5143 is at 6.976860 -3.162356 0.590370 ESP Fit Center 5144 is at 4.313158 -4.392845 0.168975 ESP Fit Center 5145 is at 4.712224 -4.489657 0.168975 ESP Fit Center 5146 is at 5.122401 -4.509196 0.168975 ESP Fit Center 5147 is at 5.528864 -4.450756 0.168975 ESP Fit Center 5148 is at 5.916921 -4.316448 0.168975 ESP Fit Center 5149 is at 6.272547 -4.111127 0.168975 ESP Fit Center 5150 is at 6.582890 -3.842214 0.168975 ESP Fit Center 5151 is at 6.836732 -3.519427 0.168975 ESP Fit Center 5152 is at 4.208911 -4.308878 -0.252420 ESP Fit Center 5153 is at 4.606326 -4.429433 -0.252420 ESP Fit Center 5154 is at 5.019625 -4.470139 -0.252420 ESP Fit Center 5155 is at 5.432923 -4.429433 -0.252420 ESP Fit Center 5156 is at 5.830338 -4.308878 -0.252420 ESP Fit Center 5157 is at 6.196598 -4.113108 -0.252420 ESP Fit Center 5158 is at 6.517628 -3.849646 -0.252420 ESP Fit Center 5159 is at 4.402956 -4.249552 -0.657622 ESP Fit Center 5160 is at 4.811030 -4.336291 -0.657622 ESP Fit Center 5161 is at 5.228219 -4.336291 -0.657622 ESP Fit Center 5162 is at 5.636293 -4.249552 -0.657622 ESP Fit Center 5163 is at 6.017414 -4.079866 -0.657622 ESP Fit Center 5164 is at 4.504533 -4.072168 -1.031057 ESP Fit Center 5165 is at 4.915198 -4.144579 -1.031057 ESP Fit Center 5166 is at 5.331492 -4.120332 -1.031057 ESP Fit Center 5167 is at -3.974145 -2.395347 2.809898 ESP Fit Center 5168 is at -3.591386 -2.553891 2.809898 ESP Fit Center 5169 is at -3.180635 -2.607967 2.809898 ESP Fit Center 5170 is at -2.769884 -2.553891 2.809898 ESP Fit Center 5171 is at -2.387125 -2.395347 2.809898 ESP Fit Center 5172 is at -2.058442 -2.143140 2.809898 ESP Fit Center 5173 is at -1.806235 -1.814457 2.809898 ESP Fit Center 5174 is at -4.900754 -1.849313 2.534740 ESP Fit Center 5175 is at -4.673298 -2.211306 2.534740 ESP Fit Center 5176 is at -4.370994 -2.513611 2.534740 ESP Fit Center 5177 is at -2.755800 -2.882268 2.534740 ESP Fit Center 5178 is at -2.352269 -2.741066 2.534740 ESP Fit Center 5179 is at -1.990275 -2.513611 2.534740 ESP Fit Center 5180 is at -4.897647 -2.371220 2.212572 ESP Fit Center 5181 is at -2.273225 -3.007898 2.212572 ESP Fit Center 5182 is at -1.913590 -2.800263 2.212572 ESP Fit Center 5183 is at -2.682433 0.901342 -2.201435 ESP Fit Center 5184 is at -2.984737 1.203646 -2.201435 ESP Fit Center 5185 is at -4.599931 1.572304 -2.201435 ESP Fit Center 5186 is at -5.003462 1.431102 -2.201435 ESP Fit Center 5187 is at -3.052904 0.833175 -2.476592 ESP Fit Center 5188 is at -3.381586 1.085382 -2.476592 ESP Fit Center 5189 is at -3.764345 1.243926 -2.476592 ESP Fit Center 5190 is at -4.175096 1.298003 -2.476592 ESP Fit Center 5191 is at -4.585847 1.243926 -2.476592 ESP Fit Center 5192 is at -4.968606 1.085382 -2.476592 ESP Fit Center 5193 is at -6.718025 -1.651406 2.417732 ESP Fit Center 5194 is at -6.389342 -1.903613 2.417732 ESP Fit Center 5195 is at -6.006583 -2.062157 2.417732 ESP Fit Center 5196 is at -5.595832 -2.116234 2.417732 ESP Fit Center 5197 is at -5.185081 -2.062157 2.417732 ESP Fit Center 5198 is at -7.315951 -1.357579 2.142574 ESP Fit Center 5199 is at -7.088495 -1.719573 2.142574 ESP Fit Center 5200 is at -6.786191 -2.021877 2.142574 ESP Fit Center 5201 is at -5.170998 -2.390534 2.142574 ESP Fit Center 5202 is at -7.770287 -0.321578 1.820406 ESP Fit Center 5203 is at -7.770287 -0.736849 1.820406 ESP Fit Center 5204 is at -7.691696 -1.144615 1.820406 ESP Fit Center 5205 is at -7.537356 -1.530139 1.820406 ESP Fit Center 5206 is at -7.312844 -1.879487 1.820406 ESP Fit Center 5207 is at -7.965001 -0.111465 1.459160 ESP Fit Center 5208 is at -8.001550 -0.529213 1.459160 ESP Fit Center 5209 is at -7.965001 -0.946962 1.459160 ESP Fit Center 5210 is at -7.856467 -1.352017 1.459160 ESP Fit Center 5211 is at -7.679244 -1.732072 1.459160 ESP Fit Center 5212 is at -5.383780 2.029869 1.067732 ESP Fit Center 5213 is at -5.807884 2.029869 1.067732 ESP Fit Center 5214 is at -8.128662 -0.951868 1.067732 ESP Fit Center 5215 is at -8.024551 -1.362994 1.067732 ESP Fit Center 5216 is at -7.854191 -1.751376 1.067732 ESP Fit Center 5217 is at -5.595832 2.137545 0.655759 ESP Fit Center 5218 is at -8.132070 -1.353287 0.655759 ESP Fit Center 5219 is at -7.971931 -1.739897 0.655759 ESP Fit Center 5220 is at -7.051668 1.605760 1.385507 ESP Fit Center 5221 is at -7.425931 1.411833 1.385507 ESP Fit Center 5222 is at -7.733994 1.124122 1.385507 ESP Fit Center 5223 is at -7.953010 0.763965 1.385507 ESP Fit Center 5224 is at -8.066735 0.358074 1.385507 ESP Fit Center 5225 is at -8.066735 -0.063447 1.385507 ESP Fit Center 5226 is at -6.211388 1.973171 1.103623 ESP Fit Center 5227 is at -6.641138 1.998201 1.103623 ESP Fit Center 5228 is at -7.065076 1.923449 1.103623 ESP Fit Center 5229 is at -7.460348 1.752946 1.103623 ESP Fit Center 5230 is at -7.805644 1.495882 1.103623 ESP Fit Center 5231 is at -8.082351 1.166116 1.103623 ESP Fit Center 5232 is at -8.275549 0.781427 1.103623 ESP Fit Center 5233 is at -8.374824 0.362553 1.103623 ESP Fit Center 5234 is at -8.374824 -0.067926 1.103623 ESP Fit Center 5235 is at -8.275549 -0.486800 1.103623 ESP Fit Center 5236 is at -5.800640 2.125651 0.775182 ESP Fit Center 5237 is at -6.213875 2.232645 0.775182 ESP Fit Center 5238 is at -6.640188 2.254265 0.775182 ESP Fit Center 5239 is at -7.062127 2.189627 0.775182 ESP Fit Center 5240 is at -7.462418 2.041375 0.775182 ESP Fit Center 5241 is at -7.824671 1.815581 0.775182 ESP Fit Center 5242 is at -8.134057 1.521488 0.775182 ESP Fit Center 5243 is at -8.377910 1.171135 0.775182 ESP Fit Center 5244 is at -8.546245 0.778868 0.775182 ESP Fit Center 5245 is at -8.632171 0.360744 0.775182 ESP Fit Center 5246 is at -8.632171 -0.066117 0.775182 ESP Fit Center 5247 is at -8.546245 -0.484241 0.775182 ESP Fit Center 5248 is at -8.377910 -0.876508 0.775182 ESP Fit Center 5249 is at -5.504684 2.213126 0.409146 ESP Fit Center 5250 is at -5.901790 2.366965 0.409146 ESP Fit Center 5251 is at -6.320404 2.445218 0.409146 ESP Fit Center 5252 is at -6.746268 2.445218 0.409146 ESP Fit Center 5253 is at -7.164881 2.366965 0.409146 ESP Fit Center 5254 is at -7.561988 2.213126 0.409146 ESP Fit Center 5255 is at -7.924065 1.988937 0.409146 ESP Fit Center 5256 is at -8.238783 1.702034 0.409146 ESP Fit Center 5257 is at -8.495423 1.362187 0.409146 ESP Fit Center 5258 is at -8.685247 0.980969 0.409146 ESP Fit Center 5259 is at -8.801791 0.571361 0.409146 ESP Fit Center 5260 is at -8.841085 0.147314 0.409146 ESP Fit Center 5261 is at -8.801791 -0.276734 0.409146 ESP Fit Center 5262 is at -8.685247 -0.686342 0.409146 ESP Fit Center 5263 is at -8.495423 -1.067560 0.409146 ESP Fit Center 5264 is at -8.238783 -1.407407 0.409146 ESP Fit Center 5265 is at -5.697819 2.442878 0.015497 ESP Fit Center 5266 is at -6.109133 2.553089 0.015497 ESP Fit Center 5267 is at -6.533336 2.590202 0.015497 ESP Fit Center 5268 is at -6.957539 2.553089 0.015497 ESP Fit Center 5269 is at -7.368853 2.442878 0.015497 ESP Fit Center 5270 is at -7.754780 2.262917 0.015497 ESP Fit Center 5271 is at -8.103594 2.018675 0.015497 ESP Fit Center 5272 is at -8.404697 1.717572 0.015497 ESP Fit Center 5273 is at -8.648939 1.368758 0.015497 ESP Fit Center 5274 is at -8.828900 0.982831 0.015497 ESP Fit Center 5275 is at -8.939112 0.571517 0.015497 ESP Fit Center 5276 is at -8.976225 0.147314 0.015497 ESP Fit Center 5277 is at -8.939112 -0.276890 0.015497 ESP Fit Center 5278 is at -8.828900 -0.688204 0.015497 ESP Fit Center 5279 is at -8.648939 -1.074131 0.015497 ESP Fit Center 5280 is at -8.404697 -1.422945 0.015497 ESP Fit Center 5281 is at -8.103594 -1.724048 0.015497 ESP Fit Center 5282 is at -5.596947 2.477607 -0.395027 ESP Fit Center 5283 is at -6.004237 2.602339 -0.395027 ESP Fit Center 5284 is at -6.426749 2.656444 -0.395027 ESP Fit Center 5285 is at -6.852327 2.638365 -0.395027 ESP Fit Center 5286 is at -7.268729 2.548624 -0.395027 ESP Fit Center 5287 is at -7.663974 2.389801 -0.395027 ESP Fit Center 5288 is at -8.026693 2.166466 -0.395027 ESP Fit Center 5289 is at -8.346451 1.885044 -0.395027 ESP Fit Center 5290 is at -8.614049 1.553630 -0.395027 ESP Fit Center 5291 is at -8.821789 1.181759 -0.395027 ESP Fit Center 5292 is at -8.963694 0.780129 -0.395027 ESP Fit Center 5293 is at -9.035681 0.360295 -0.395027 ESP Fit Center 5294 is at -9.035681 -0.065667 -0.395027 ESP Fit Center 5295 is at -8.963694 -0.485502 -0.395027 ESP Fit Center 5296 is at -8.821789 -0.887132 -0.395027 ESP Fit Center 5297 is at -8.614049 -1.259003 -0.395027 ESP Fit Center 5298 is at -8.346451 -1.590417 -0.395027 ESP Fit Center 5299 is at -8.026693 -1.871839 -0.395027 ESP Fit Center 5300 is at -5.596947 2.477607 -0.811227 ESP Fit Center 5301 is at -6.004237 2.602339 -0.811227 ESP Fit Center 5302 is at -6.426749 2.656444 -0.811227 ESP Fit Center 5303 is at -6.852327 2.638365 -0.811227 ESP Fit Center 5304 is at -7.268729 2.548624 -0.811227 ESP Fit Center 5305 is at -7.663974 2.389801 -0.811227 ESP Fit Center 5306 is at -8.026693 2.166466 -0.811227 ESP Fit Center 5307 is at -8.346451 1.885044 -0.811227 ESP Fit Center 5308 is at -8.614049 1.553630 -0.811227 ESP Fit Center 5309 is at -8.821789 1.181759 -0.811227 ESP Fit Center 5310 is at -8.963694 0.780129 -0.811227 ESP Fit Center 5311 is at -9.035681 0.360295 -0.811227 ESP Fit Center 5312 is at -9.035681 -0.065667 -0.811227 ESP Fit Center 5313 is at -8.963694 -0.485502 -0.811227 ESP Fit Center 5314 is at -8.821789 -0.887132 -0.811227 ESP Fit Center 5315 is at -8.614049 -1.259003 -0.811227 ESP Fit Center 5316 is at -8.346451 -1.590417 -0.811227 ESP Fit Center 5317 is at -8.026693 -1.871839 -0.811227 ESP Fit Center 5318 is at -7.663974 -2.095174 -0.811227 ESP Fit Center 5319 is at -5.311892 2.262917 -1.221750 ESP Fit Center 5320 is at -5.697819 2.442878 -1.221750 ESP Fit Center 5321 is at -6.109133 2.553089 -1.221750 ESP Fit Center 5322 is at -6.533336 2.590202 -1.221750 ESP Fit Center 5323 is at -6.957539 2.553089 -1.221750 ESP Fit Center 5324 is at -7.368853 2.442878 -1.221750 ESP Fit Center 5325 is at -7.754780 2.262917 -1.221750 ESP Fit Center 5326 is at -8.103594 2.018675 -1.221750 ESP Fit Center 5327 is at -8.404697 1.717572 -1.221750 ESP Fit Center 5328 is at -8.648939 1.368758 -1.221750 ESP Fit Center 5329 is at -8.828900 0.982831 -1.221750 ESP Fit Center 5330 is at -8.939112 0.571517 -1.221750 ESP Fit Center 5331 is at -8.976225 0.147314 -1.221750 ESP Fit Center 5332 is at -8.939112 -0.276890 -1.221750 ESP Fit Center 5333 is at -8.828900 -0.688204 -1.221750 ESP Fit Center 5334 is at -8.648939 -1.074131 -1.221750 ESP Fit Center 5335 is at -8.404697 -1.422945 -1.221750 ESP Fit Center 5336 is at -8.103594 -1.724048 -1.221750 ESP Fit Center 5337 is at -7.754780 -1.968290 -1.221750 ESP Fit Center 5338 is at -7.368853 -2.148251 -1.221750 ESP Fit Center 5339 is at -5.504684 2.213126 -1.615399 ESP Fit Center 5340 is at -5.901790 2.366965 -1.615399 ESP Fit Center 5341 is at -6.320404 2.445218 -1.615399 ESP Fit Center 5342 is at -6.746268 2.445218 -1.615399 ESP Fit Center 5343 is at -7.164881 2.366965 -1.615399 ESP Fit Center 5344 is at -7.561988 2.213126 -1.615399 ESP Fit Center 5345 is at -7.924065 1.988937 -1.615399 ESP Fit Center 5346 is at -8.238783 1.702034 -1.615399 ESP Fit Center 5347 is at -8.495423 1.362187 -1.615399 ESP Fit Center 5348 is at -8.685247 0.980969 -1.615399 ESP Fit Center 5349 is at -8.801791 0.571361 -1.615399 ESP Fit Center 5350 is at -8.841085 0.147314 -1.615399 ESP Fit Center 5351 is at -8.801791 -0.276734 -1.615399 ESP Fit Center 5352 is at -8.685247 -0.686342 -1.615399 ESP Fit Center 5353 is at -8.495423 -1.067560 -1.615399 ESP Fit Center 5354 is at -5.079850 1.676380 -1.981436 ESP Fit Center 5355 is at -5.417402 1.937664 -1.981436 ESP Fit Center 5356 is at -5.800640 2.125651 -1.981436 ESP Fit Center 5357 is at -6.213875 2.232645 -1.981436 ESP Fit Center 5358 is at -6.640188 2.254265 -1.981436 ESP Fit Center 5359 is at -7.062127 2.189627 -1.981436 ESP Fit Center 5360 is at -7.462418 2.041375 -1.981436 ESP Fit Center 5361 is at -7.824671 1.815581 -1.981436 ESP Fit Center 5362 is at -8.134057 1.521488 -1.981436 ESP Fit Center 5363 is at -8.377910 1.171135 -1.981436 ESP Fit Center 5364 is at -8.546245 0.778868 -1.981436 ESP Fit Center 5365 is at -8.632171 0.360744 -1.981436 ESP Fit Center 5366 is at -8.632171 -0.066117 -1.981436 ESP Fit Center 5367 is at -5.113071 1.339057 -2.309876 ESP Fit Center 5368 is at -5.426189 1.634469 -2.309876 ESP Fit Center 5369 is at -5.798994 1.849708 -2.309876 ESP Fit Center 5370 is at -6.211388 1.973171 -2.309876 ESP Fit Center 5371 is at -6.641138 1.998201 -2.309876 ESP Fit Center 5372 is at -7.065076 1.923449 -2.309876 ESP Fit Center 5373 is at -7.460348 1.752946 -2.309876 ESP Fit Center 5374 is at -7.805644 1.495882 -2.309876 ESP Fit Center 5375 is at -8.082351 1.166116 -2.309876 ESP Fit Center 5376 is at -8.275549 0.781427 -2.309876 ESP Fit Center 5377 is at -6.638963 1.691521 -2.591761 ESP Fit Center 5378 is at -7.051668 1.605760 -2.591761 ESP Fit Center 5379 is at -2.320662 -3.251436 -0.872286 ESP Fit Center 5380 is at -1.921595 -3.348248 -0.872286 ESP Fit Center 5381 is at -1.511418 -3.367788 -0.872286 ESP Fit Center 5382 is at -1.104956 -3.309347 -0.872286 ESP Fit Center 5383 is at 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5401 is at -1.302328 -2.978924 -2.072318 ESP Fit Center 5402 is at -0.902846 -2.859327 -2.072318 ESP Fit Center 5403 is at -0.541714 -2.650827 -2.072318 ESP Fit Center 5404 is at -0.238399 -2.364664 -2.072318 ESP Fit Center 5405 is at -0.086845 -1.210234 -2.399637 ESP Fit Center 5406 is at -0.143483 -0.798160 -2.399637 ESP Fit Center 5407 is at -0.309197 -0.416647 -2.399637 ESP Fit Center 5408 is at -0.571697 -0.093991 -2.399637 ESP Fit Center 5409 is at -2.798979 -2.174127 -2.399637 ESP Fit Center 5410 is at -2.494988 -2.458034 -2.399637 ESP Fit Center 5411 is at -2.125674 -2.649397 -2.399637 ESP Fit Center 5412 is at -1.718425 -2.734024 -2.399637 ESP Fit Center 5413 is at -1.303447 -2.705639 -2.399637 ESP Fit Center 5414 is at -0.911515 -2.566346 -2.399637 ESP Fit Center 5415 is at -0.571697 -2.326477 -2.399637 ESP Fit Center 5416 is at -0.309197 -2.003821 -2.399637 ESP Fit Center 5417 is at -0.143483 -1.622308 -2.399637 ESP Fit Center 5418 is at -0.414164 -1.210234 -2.668260 ESP Fit 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5871 is at -6.707086 -3.163298 -0.970964 ESP Fit Center 5872 is at -6.324190 -3.328463 -0.970964 ESP Fit Center 5873 is at -5.913525 -3.400874 -0.970964 ESP Fit Center 5874 is at -5.497231 -3.376628 -0.970964 ESP Fit Center 5875 is at -5.097749 -3.257031 -0.970964 ESP Fit Center 5876 is at -4.736617 -3.048531 -0.970964 ESP Fit Center 5877 is at -7.210002 -2.216437 -1.298283 ESP Fit Center 5878 is at -6.993882 -2.571831 -1.298283 ESP Fit Center 5879 is at -6.689892 -2.855738 -1.298283 ESP Fit Center 5880 is at -6.320577 -3.047101 -1.298283 ESP Fit Center 5881 is at -5.913329 -3.131729 -1.298283 ESP Fit Center 5882 is at -5.498350 -3.103343 -1.298283 ESP Fit Center 5883 is at -5.106418 -2.964051 -1.298283 ESP Fit Center 5884 is at -6.728376 -2.379304 -1.566907 ESP Fit Center 5885 is at -6.409114 -2.647196 -1.566907 ESP Fit Center 5886 is at -6.017482 -2.789739 -1.566907 ESP Fit Center 5887 is at -5.600715 -2.789739 -1.566907 ESP Fit Center 5888 is at -5.209083 -2.647196 -1.566907 ESP Fit Center 5889 is at -5.809098 -2.434535 -1.766512 ESP Fit Center 5890 is at -5.674166 -0.145073 3.420813 ESP Fit Center 5891 is at -5.252771 -0.145073 3.379309 ESP Fit Center 5892 is at -5.463468 0.219866 3.379309 ESP Fit Center 5893 is at -5.884863 0.219866 3.379309 ESP Fit Center 5894 is at -6.095561 -0.145073 3.379309 ESP Fit Center 5895 is at -5.884863 -0.510012 3.379309 ESP Fit Center 5896 is at -5.463468 -0.510012 3.379309 ESP Fit Center 5897 is at -4.847569 -0.145073 3.256392 ESP Fit Center 5898 is at -4.958312 0.268225 3.256392 ESP Fit Center 5899 is at -5.260868 0.570780 3.256392 ESP Fit Center 5900 is at -5.674166 0.681523 3.256392 ESP Fit Center 5901 is at -6.087464 0.570780 3.256392 ESP Fit Center 5902 is at -6.390019 0.268225 3.256392 ESP Fit Center 5903 is at -6.500762 -0.145073 3.256392 ESP Fit Center 5904 is at -6.390019 -0.558371 3.256392 ESP Fit Center 5905 is at -6.087464 -0.860926 3.256392 ESP Fit Center 5906 is at -5.674166 -0.971669 3.256392 ESP Fit Center 5907 is 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ESP Fit Center 5944 is at -6.189257 1.575452 2.460844 ESP Fit Center 5945 is at -6.572153 1.410287 2.460844 ESP Fit Center 5946 is at -6.906638 1.161272 2.460844 ESP Fit Center 5947 is at -7.174680 0.841831 2.460844 ESP Fit Center 5948 is at -7.361829 0.469187 2.460844 ESP Fit Center 5949 is at -7.457996 0.063427 2.460844 ESP Fit Center 5950 is at -7.457996 -0.353573 2.460844 ESP Fit Center 5951 is at -7.361829 -0.759332 2.460844 ESP Fit Center 5952 is at -7.174680 -1.131977 2.460844 ESP Fit Center 5953 is at -6.906638 -1.451417 2.460844 ESP Fit Center 5954 is at -4.338862 1.337932 2.087409 ESP Fit Center 5955 is at -4.676376 1.583150 2.087409 ESP Fit Center 5956 is at -5.057498 1.752836 2.087409 ESP Fit Center 5957 is at -5.465571 1.839575 2.087409 ESP Fit Center 5958 is at -5.882761 1.839575 2.087409 ESP Fit Center 5959 is at -6.290834 1.752836 2.087409 ESP Fit Center 5960 is at -6.671956 1.583150 2.087409 ESP Fit Center 5961 is at -7.009469 1.337932 2.087409 ESP Fit Center 5962 is 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1.260813 ESP Fit Center 5981 is at -6.380632 1.896129 1.260813 ESP Fit Center 5982 is at -7.872027 -1.829017 -1.525915 ESP Fit Center 5983 is at -7.537528 -2.067213 -1.525915 ESP Fit Center 5984 is at -7.163995 -2.237800 -1.525915 ESP Fit Center 5985 is at -8.535318 -0.609896 -1.947310 ESP Fit Center 5986 is at -8.414763 -1.007312 -1.947310 ESP Fit Center 5987 is at -8.218993 -1.373572 -1.947310 ESP Fit Center 5988 is at -7.955531 -1.694601 -1.947310 ESP Fit Center 5989 is at -7.634501 -1.958064 -1.947310 ESP Fit Center 5990 is at -7.268241 -2.153834 -1.947310 ESP Fit Center 5991 is at -6.870826 -2.274388 -1.947310 ESP Fit Center 5992 is at -6.457528 -2.315095 -1.947310 ESP Fit Center 5993 is at -6.044230 -2.274388 -1.947310 ESP Fit Center 5994 is at -5.646814 -2.153834 -1.947310 ESP Fit Center 5995 is at -8.409499 0.218306 -2.352511 ESP Fit Center 5996 is at -8.453108 -0.196598 -2.352511 ESP Fit Center 5997 is at -8.409499 -0.611503 -2.352511 ESP Fit Center 5998 is at -8.280581 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0.011902 -2.725947 ESP Fit Center 6017 is at -8.241358 -0.405098 -2.725947 ESP Fit Center 6018 is at -8.145192 -0.810858 -2.725947 ESP Fit Center 6019 is at -7.958042 -1.183502 -2.725947 ESP Fit Center 6020 is at -7.690000 -1.502943 -2.725947 ESP Fit Center 6021 is at -7.355515 -1.751958 -2.725947 ESP Fit Center 6022 is at -6.972619 -1.917123 -2.725947 ESP Fit Center 6023 is at -6.561954 -1.989534 -2.725947 ESP Fit Center 6024 is at -6.145660 -1.965288 -2.725947 ESP Fit Center 6025 is at -5.746179 -1.845691 -2.725947 ESP Fit Center 6026 is at -5.152530 0.596989 -3.053266 ESP Fit Center 6027 is at -5.415030 0.919644 -3.053266 ESP Fit Center 6028 is at -5.754847 1.159514 -3.053266 ESP Fit Center 6029 is at -6.146779 1.298806 -3.053266 ESP Fit Center 6030 is at -6.561758 1.327192 -3.053266 ESP Fit Center 6031 is at -6.969006 1.242564 -3.053266 ESP Fit Center 6032 is at -7.338321 1.051201 -3.053266 ESP Fit Center 6033 is at -7.642311 0.767294 -3.053266 ESP Fit Center 6034 is at -7.858431 0.411900 -3.053266 ESP Fit Center 6035 is at -7.970653 0.011376 -3.053266 ESP Fit Center 6036 is at -7.970653 -0.404573 -3.053266 ESP Fit Center 6037 is at -7.858431 -0.805097 -3.053266 ESP Fit Center 6038 is at -7.642311 -1.160491 -3.053266 ESP Fit Center 6039 is at -7.338321 -1.444398 -3.053266 ESP Fit Center 6040 is at -6.969006 -1.635761 -3.053266 ESP Fit Center 6041 is at -6.561758 -1.720388 -3.053266 ESP Fit Center 6042 is at -6.146779 -1.692003 -3.053266 ESP Fit Center 6043 is at -5.754847 -1.552710 -3.053266 ESP Fit Center 6044 is at -5.415030 -1.312841 -3.053266 ESP Fit Center 6045 is at -5.257496 -0.196598 -3.321889 ESP Fit Center 6046 is at -5.329867 0.213837 -3.321889 ESP Fit Center 6047 is at -5.538250 0.574767 -3.321889 ESP Fit Center 6048 is at -5.857512 0.842660 -3.321889 ESP Fit Center 6049 is at -6.249144 0.985202 -3.321889 ESP Fit Center 6050 is at -6.665911 0.985202 -3.321889 ESP Fit Center 6051 is at -7.057544 0.842660 -3.321889 ESP Fit Center 6052 is at -7.376805 0.574767 -3.321889 ESP Fit Center 6053 is at -7.585189 0.213837 -3.321889 ESP Fit Center 6054 is at -7.657559 -0.196598 -3.321889 ESP Fit Center 6055 is at -7.585189 -0.607033 -3.321889 ESP Fit Center 6056 is at -7.376805 -0.967964 -3.321889 ESP Fit Center 6057 is at -7.057544 -1.235856 -3.321889 ESP Fit Center 6058 is at -6.665911 -1.378399 -3.321889 ESP Fit Center 6059 is at -6.249144 -1.378399 -3.321889 ESP Fit Center 6060 is at -5.857512 -1.235856 -3.321889 ESP Fit Center 6061 is at -5.538250 -0.967964 -3.321889 ESP Fit Center 6062 is at -5.329867 -0.607033 -3.321889 ESP Fit Center 6063 is at -5.630932 -0.196598 -3.521495 ESP Fit Center 6064 is at -5.741674 0.216700 -3.521495 ESP Fit Center 6065 is at -6.044230 0.519255 -3.521495 ESP Fit Center 6066 is at -6.457528 0.629998 -3.521495 ESP Fit Center 6067 is at -6.870826 0.519255 -3.521495 ESP Fit Center 6068 is at -7.173381 0.216700 -3.521495 ESP Fit Center 6069 is at -7.284124 -0.196598 -3.521495 ESP Fit Center 6070 is at -7.173381 -0.609896 -3.521495 ESP Fit Center 6071 is at -6.870826 -0.912452 -3.521495 ESP Fit Center 6072 is at -6.457528 -1.023195 -3.521495 ESP Fit Center 6073 is at -6.044230 -0.912452 -3.521495 ESP Fit Center 6074 is at -5.741674 -0.609896 -3.521495 ESP Fit Center 6075 is at -6.036133 -0.196598 -3.644411 ESP Fit Center 6076 is at -6.246830 0.168341 -3.644411 ESP Fit Center 6077 is at -6.668225 0.168341 -3.644411 ESP Fit Center 6078 is at -6.878923 -0.196598 -3.644411 ESP Fit Center 6079 is at -6.668225 -0.561537 -3.644411 ESP Fit Center 6080 is at -6.246830 -0.561537 -3.644411 ESP Fit Center 6081 is at -6.457528 -0.196598 -3.685915 ESP Fit Center 6082 is at 4.142076 -1.861134 2.526978 ESP Fit Center 6083 is at 4.557698 -1.947501 2.526978 ESP Fit Center 6084 is at 7.490853 -0.392383 0.968359 ESP Fit Center 6085 is at 7.460729 0.019200 0.968359 ESP Fit Center 6086 is at 7.370999 0.422011 0.968359 ESP Fit Center 6087 is at 7.223576 0.807464 0.968359 ESP Fit Center 6088 is at 6.769380 1.493983 0.968359 ESP Fit Center 6089 is at 6.472287 1.780416 0.968359 ESP Fit Center 6090 is at 6.136656 2.020539 0.968359 ESP Fit Center 6091 is at 5.769639 2.209236 0.968359 ESP Fit Center 6092 is at 7.601323 -0.392383 0.574088 ESP Fit Center 6093 is at 7.572738 0.016404 0.574088 ESP Fit Center 6094 is at 7.487539 0.417234 0.574088 ESP Fit Center 6095 is at 7.347384 0.802305 0.574088 ESP Fit Center 6096 is at 7.155002 1.164124 0.574088 ESP Fit Center 6097 is at 6.914136 1.495647 0.574088 ESP Fit Center 6098 is at 6.629476 1.790421 0.574088 ESP Fit Center 6099 is at 6.306561 2.042710 0.574088 ESP Fit Center 6100 is at 5.951677 2.247602 0.574088 ESP Fit Center 6101 is at 5.571731 2.401110 0.574088 ESP Fit Center 6102 is at 7.627949 0.024163 0.168447 ESP Fit Center 6103 is at 7.541133 0.432602 0.168447 ESP Fit Center 6104 is at 7.398318 0.824983 0.168447 ESP Fit Center 6105 is at 7.202284 1.193669 0.168447 ESP Fit Center 6106 is at 6.956846 1.531485 0.168447 ESP Fit Center 6107 is at 7.627949 0.024163 -0.241007 ESP Fit Center 6108 is at 7.541133 0.432602 -0.241007 ESP Fit Center 6109 is at 7.398318 0.824983 -0.241007 ESP Fit Center 6110 is at 7.202284 1.193669 -0.241007 ESP Fit Center 6111 is at 7.572738 0.016404 -0.646648 ESP Fit Center 6112 is at 7.487539 0.417234 -0.646648 ESP Fit Center 6113 is at 7.347384 0.802305 -0.646648 ESP Fit Center 6114 is at 7.460729 0.019200 -1.040919 ESP Fit Center 6115 is at 7.370999 0.422011 -1.040919 ESP Fit Center 6116 is at 3.963118 0.012312 -2.925032 ESP Fit Center 6117 is at 3.963118 -0.797078 -2.925032 ESP Fit Center 6118 is at 5.072570 -0.392383 -3.008338 ESP Fit Center 6119 is at 4.459821 -0.038611 -3.008338 ESP Fit Center 6120 is at 4.255571 -0.392383 -3.008338 ESP Fit Center 6121 is at 4.459821 -0.746154 -3.008338 ESP Fit Center 6122 is at 4.664071 -0.392383 -3.036280 ESP Fit Center 6123 is at 6.829498 -1.627600 1.849046 ESP Fit Center 6124 is at 6.775753 -2.035834 1.849046 ESP Fit Center 6125 is at 7.156685 -1.627600 1.588122 ESP Fit Center 6126 is at 7.112159 -1.218192 1.588122 ESP Fit Center 6127 is at 6.980664 -2.427272 1.588122 ESP Fit Center 6128 is at 7.112159 -2.037008 1.588122 ESP Fit Center 6129 is at 7.441330 -1.627600 1.281348 ESP Fit Center 6130 is at 7.401769 -1.213305 1.281348 ESP Fit Center 6131 is at 7.284518 -2.441217 1.281348 ESP Fit Center 6132 is at 7.401769 -2.041895 1.281348 ESP Fit Center 6133 is at 7.677073 -1.627600 0.935577 ESP Fit Center 6134 is at 7.642193 -1.217795 0.935577 ESP Fit Center 6135 is at 7.538558 -0.819779 0.935577 ESP Fit Center 6136 is at 7.369148 -2.810197 0.935577 ESP Fit Center 6137 is at 7.538558 -2.435421 0.935577 ESP Fit Center 6138 is at 7.642193 -2.037405 0.935577 ESP Fit Center 6139 is at 7.858648 -1.627600 0.558532 ESP Fit Center 6140 is at 7.826558 -1.219862 0.558532 ESP Fit Center 6141 is at 7.731080 -0.822164 0.558532 ESP Fit Center 6142 is at 7.360861 -3.159631 0.558532 ESP Fit Center 6143 is at 7.574562 -2.810902 0.558532 ESP Fit Center 6144 is at 7.731080 -2.433036 0.558532 ESP Fit Center 6145 is at 7.826558 -2.035338 0.558532 ESP Fit Center 6146 is at 7.982000 -1.627600 0.158636 ESP Fit Center 6147 is at 7.950008 -1.210898 0.158636 ESP Fit Center 6148 is at 7.854781 -0.803964 0.158636 ESP Fit Center 6149 is at 7.698553 -0.416334 0.158636 ESP Fit Center 6150 is at 7.219080 -3.520531 0.158636 ESP Fit Center 6151 is at 7.484984 -3.198104 0.158636 ESP Fit Center 6152 is at 7.698553 -2.838866 0.158636 ESP Fit Center 6153 is at 7.854781 -2.451236 0.158636 ESP Fit Center 6154 is at 7.950008 -2.044302 0.158636 ESP Fit Center 6155 is at 8.044372 -1.627600 -0.255179 ESP Fit Center 6156 is at 8.013186 -1.211449 -0.255179 ESP Fit Center 6157 is at 7.920324 -0.804593 -0.255179 ESP Fit Center 6158 is at 7.767860 -0.416123 -0.255179 ESP Fit Center 6159 is at 6.993091 -3.810607 -0.255179 ESP Fit Center 6160 is at 7.299007 -3.526758 -0.255179 ESP Fit Center 6161 is at 7.559201 -3.200486 -0.255179 ESP Fit Center 6162 is at 7.767860 -2.839077 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ESP Fit Center 6181 is at 7.484984 -0.057096 -1.087482 ESP Fit Center 6182 is at 5.771931 -4.307466 -1.087482 ESP Fit Center 6183 is at 6.174919 -4.196722 -1.087482 ESP Fit Center 6184 is at 6.556280 -4.025761 -1.087482 ESP Fit Center 6185 is at 6.907075 -3.798589 -1.087482 ESP Fit Center 6186 is at 7.219080 -3.520531 -1.087482 ESP Fit Center 6187 is at 7.484984 -3.198104 -1.087482 ESP Fit Center 6188 is at 7.698553 -2.838866 -1.087482 ESP Fit Center 6189 is at 7.854781 -2.451236 -1.087482 ESP Fit Center 6190 is at 7.950008 -2.044302 -1.087482 ESP Fit Center 6191 is at 7.858648 -1.627600 -1.487378 ESP Fit Center 6192 is at 7.826558 -1.219862 -1.487378 ESP Fit Center 6193 is at 7.731080 -0.822164 -1.487378 ESP Fit Center 6194 is at 7.574562 -0.444298 -1.487378 ESP Fit Center 6195 is at 7.360861 -0.095569 -1.487378 ESP Fit Center 6196 is at 4.446765 -4.106478 -1.487378 ESP Fit Center 6197 is at 4.844464 -4.201957 -1.487378 ESP Fit Center 6198 is at 5.252202 -4.234046 -1.487378 ESP Fit Center 6199 is at 5.659940 -4.201957 -1.487378 ESP Fit Center 6200 is at 6.057638 -4.106478 -1.487378 ESP Fit Center 6201 is at 6.435504 -3.949961 -1.487378 ESP Fit Center 6202 is at 6.784232 -3.736259 -1.487378 ESP Fit Center 6203 is at 7.095238 -3.470636 -1.487378 ESP Fit Center 6204 is at 7.360861 -3.159631 -1.487378 ESP Fit Center 6205 is at 7.574562 -2.810902 -1.487378 ESP Fit Center 6206 is at 7.731080 -2.433036 -1.487378 ESP Fit Center 6207 is at 7.826558 -2.035338 -1.487378 ESP Fit Center 6208 is at 7.677073 -1.627600 -1.864423 ESP Fit Center 6209 is at 7.642193 -1.217795 -1.864423 ESP Fit Center 6210 is at 7.538558 -0.819779 -1.864423 ESP Fit Center 6211 is at 7.369148 -0.445003 -1.864423 ESP Fit Center 6212 is at 7.138838 -0.104247 -1.864423 ESP Fit Center 6213 is at 4.160516 -3.792830 -1.864423 ESP Fit Center 6214 is at 4.542144 -3.946181 -1.864423 ESP Fit Center 6215 is at 4.944200 -4.032831 -1.864423 ESP Fit Center 6216 is at 5.355116 -4.050286 -1.864423 ESP Fit Center 6217 is at 5.763072 -3.998045 -1.864423 ESP Fit Center 6218 is at 6.156330 -3.877611 -1.864423 ESP Fit Center 6219 is at 6.523579 -3.692448 -1.864423 ESP Fit Center 6220 is at 6.854253 -3.447884 -1.864423 ESP Fit Center 6221 is at 7.138838 -3.150952 -1.864423 ESP Fit Center 6222 is at 7.369148 -2.810197 -1.864423 ESP Fit Center 6223 is at 7.538558 -2.435421 -1.864423 ESP Fit Center 6224 is at 7.642193 -2.037405 -1.864423 ESP Fit Center 6225 is at 7.441330 -1.627600 -2.210194 ESP Fit Center 6226 is at 7.401769 -1.213305 -2.210194 ESP Fit Center 6227 is at 7.284518 -0.813983 -2.210194 ESP Fit Center 6228 is at 7.093813 -0.444068 -2.210194 ESP Fit Center 6229 is at 6.836548 -0.116929 -2.210194 ESP Fit Center 6230 is at 3.818628 -3.282033 -2.210194 ESP Fit Center 6231 is at 4.157638 -3.523441 -2.210194 ESP Fit Center 6232 is at 4.536208 -3.696328 -2.210194 ESP Fit Center 6233 is at 4.940656 -3.794446 -2.210194 ESP Fit Center 6234 is at 5.356364 -3.814249 -2.210194 ESP Fit Center 6235 is at 5.768308 -3.755020 -2.210194 ESP Fit Center 6236 is at 6.161598 -3.618901 -2.210194 ESP Fit Center 6237 is at 6.522020 -3.410811 -2.210194 ESP Fit Center 6238 is at 6.836548 -3.138271 -2.210194 ESP Fit Center 6239 is at 7.093813 -2.811132 -2.210194 ESP Fit Center 6240 is at 7.284518 -2.441217 -2.210194 ESP Fit Center 6241 is at 7.401769 -2.041895 -2.210194 ESP Fit Center 6242 is at 7.156685 -1.627600 -2.516968 ESP Fit Center 6243 is at 7.112159 -1.218192 -2.516968 ESP Fit Center 6244 is at 6.980664 -0.827928 -2.516968 ESP Fit Center 6245 is at 6.768348 -0.475056 -2.516968 ESP Fit Center 6246 is at 6.485138 -0.176075 -2.516968 ESP Fit Center 6247 is at 3.869555 -2.937312 -2.516968 ESP Fit Center 6248 is at 4.183430 -3.203920 -2.516968 ESP Fit Center 6249 is at 4.547280 -3.396821 -2.516968 ESP Fit Center 6250 is at 4.944090 -3.506995 -2.516968 ESP Fit Center 6251 is at 5.355308 -3.529291 -2.516968 ESP Fit Center 6252 is at 5.761705 -3.462665 -2.516968 ESP Fit Center 6253 is at 6.144278 -3.310234 -2.516968 ESP Fit Center 6254 is at 6.485138 -3.079125 -2.516968 ESP Fit Center 6255 is at 6.768348 -2.780144 -2.516968 ESP Fit Center 6256 is at 6.980664 -2.427272 -2.516968 ESP Fit Center 6257 is at 7.112159 -2.037008 -2.516968 ESP Fit Center 6258 is at 6.829498 -1.627600 -2.777892 ESP Fit Center 6259 is at 6.775753 -1.219366 -2.777892 ESP Fit Center 6260 is at 6.618180 -0.838952 -2.777892 ESP Fit Center 6261 is at 6.367518 -0.512283 -2.777892 ESP Fit Center 6262 is at 6.040850 -0.261621 -2.777892 ESP Fit Center 6263 is at 3.674905 -1.627600 -2.777892 ESP Fit Center 6264 is at 3.728650 -2.035834 -2.777892 ESP Fit Center 6265 is at 3.886223 -2.416248 -2.777892 ESP Fit Center 6266 is at 4.136885 -2.742917 -2.777892 ESP Fit Center 6267 is at 4.463554 -2.993579 -2.777892 ESP Fit Center 6268 is at 4.843967 -3.151151 -2.777892 ESP Fit Center 6269 is at 5.252202 -3.204896 -2.777892 ESP Fit Center 6270 is at 5.660436 -3.151151 -2.777892 ESP Fit Center 6271 is at 6.040850 -2.993579 -2.777892 ESP Fit Center 6272 is at 6.367518 -2.742917 -2.777892 ESP Fit Center 6273 is at 6.618180 -2.416248 -2.777892 ESP Fit Center 6274 is at 6.775753 -2.035834 -2.777892 ESP Fit Center 6275 is at 6.467076 -1.627600 -2.987136 ESP Fit Center 6276 is at 6.393810 -1.212088 -2.987136 ESP Fit Center 6277 is at 6.182849 -0.846694 -2.987136 ESP Fit Center 6278 is at 5.859639 -0.575488 -2.987136 ESP Fit Center 6279 is at 5.463162 -0.431182 -2.987136 ESP Fit Center 6280 is at 4.321554 -0.846694 -2.987136 ESP Fit Center 6281 is at 4.110593 -1.212088 -2.987136 ESP Fit Center 6282 is at 4.037327 -1.627600 -2.987136 ESP Fit Center 6283 is at 4.110593 -2.043112 -2.987136 ESP Fit Center 6284 is at 4.321554 -2.408506 -2.987136 ESP Fit Center 6285 is at 4.644764 -2.679712 -2.987136 ESP Fit Center 6286 is at 5.041241 -2.824018 -2.987136 ESP Fit Center 6287 is at 5.463162 -2.824018 -2.987136 ESP Fit Center 6288 is at 5.859639 -2.679712 -2.987136 ESP Fit Center 6289 is at 6.182849 -2.408506 -2.987136 ESP Fit Center 6290 is at 6.393810 -2.043112 -2.987136 ESP Fit Center 6291 is at 6.077516 -1.627600 -3.140027 ESP Fit Center 6292 is at 5.966945 -1.214943 -3.140027 ESP Fit Center 6293 is at 5.664859 -0.912857 -3.140027 ESP Fit Center 6294 is at 5.252202 -0.802285 -3.140027 ESP Fit Center 6295 is at 4.839544 -0.912857 -3.140027 ESP Fit Center 6296 is at 4.537458 -1.214943 -3.140027 ESP Fit Center 6297 is at 4.426887 -1.627600 -3.140027 ESP Fit Center 6298 is at 4.537458 -2.040257 -3.140027 ESP Fit Center 6299 is at 4.839544 -2.342343 -3.140027 ESP Fit Center 6300 is at 5.252202 -2.452914 -3.140027 ESP Fit Center 6301 is at 5.664859 -2.342343 -3.140027 ESP Fit Center 6302 is at 5.966945 -2.040257 -3.140027 ESP Fit Center 6303 is at 5.669520 -1.627600 -3.233149 ESP Fit Center 6304 is at 5.460861 -1.266192 -3.233149 ESP Fit Center 6305 is at 5.043542 -1.266192 -3.233149 ESP Fit Center 6306 is at 4.834883 -1.627600 -3.233149 ESP Fit Center 6307 is at 5.043542 -1.989008 -3.233149 ESP Fit Center 6308 is at 5.460861 -1.989008 -3.233149 ESP Fit Center 6309 is at 5.252202 -1.627600 -3.264423 ESP Fit Center 6310 is at -1.339020 0.582861 3.154485 ESP Fit Center 6311 is at -0.930520 0.582861 3.126543 ESP Fit Center 6312 is at -1.134770 0.936632 3.126543 ESP Fit Center 6313 is at -1.543270 0.936632 3.126543 ESP Fit Center 6314 is at -1.747520 0.582861 3.126543 ESP Fit Center 6315 is at -1.543270 0.229089 3.126543 ESP Fit Center 6316 is at -1.134770 0.229089 3.126543 ESP Fit Center 6317 is at -0.529630 0.582861 3.043237 ESP Fit Center 6318 is at -0.638067 0.987556 3.043237 ESP Fit Center 6319 is at -0.934325 1.283813 3.043237 ESP Fit Center 6320 is at -1.339020 1.392251 3.043237 ESP Fit Center 6321 is at -1.743715 1.283813 3.043237 ESP Fit Center 6322 is at -2.039973 0.987556 3.043237 ESP Fit Center 6323 is at -0.934325 -0.118092 3.043237 ESP Fit Center 6324 is at -0.638067 0.178165 3.043237 ESP Fit Center 6325 is at -1.131475 1.759906 2.906119 ESP Fit Center 6326 is at -1.546565 1.759906 2.906119 ESP Fit Center 6327 is at -1.936622 1.617937 2.906119 ESP Fit Center 6328 is at -2.254599 1.351123 2.906119 ESP Fit Center 6329 is at -0.423441 -0.185401 2.906119 ESP Fit Center 6330 is at -1.445393 2.137979 2.717743 ESP Fit Center 6331 is at -1.861014 2.051612 2.717743 ESP Fit Center 6332 is at -2.237922 1.856314 2.717743 ESP Fit Center 6333 is at -2.548161 1.566570 2.717743 ESP Fit Center 6334 is at -1.645316 2.451184 2.481619 ESP Fit Center 6335 is at -2.039789 2.341659 2.481619 ESP Fit Center 6336 is at -2.401495 2.149894 2.481619 ESP Fit Center 6337 is at -2.713521 1.884857 2.481619 ESP Fit Center 6338 is at -2.056119 2.654782 2.202144 ESP Fit Center 6339 is at -2.056119 2.654782 -1.893175 ESP Fit Center 6340 is at -2.435274 2.481628 -1.893175 ESP Fit Center 6341 is at -2.774807 2.239848 -1.893175 ESP Fit Center 6342 is at -2.039789 2.341659 -2.172649 ESP Fit Center 6343 is at -2.401495 2.149894 -2.172649 ESP Fit Center 6344 is at -2.713521 1.884857 -2.172649 ESP Fit Center 6345 is at -1.445393 2.137979 -2.408773 ESP Fit Center 6346 is at -1.861014 2.051612 -2.408773 ESP Fit Center 6347 is at -2.237922 1.856314 -2.408773 ESP Fit Center 6348 is at -2.548161 1.566570 -2.408773 ESP Fit Center 6349 is at -1.131475 1.759906 -2.597149 ESP Fit Center 6350 is at -1.546565 1.759906 -2.597149 ESP Fit Center 6351 is at -1.936622 1.617937 -2.597149 ESP Fit Center 6352 is at -2.254599 1.351123 -2.597149 ESP Fit Center 6353 is at -2.462144 0.991644 -2.597149 ESP Fit Center 6354 is at -1.339020 1.392251 -2.734267 ESP Fit Center 6355 is at -1.743715 1.283813 -2.734267 ESP Fit Center 6356 is at -2.039973 0.987556 -2.734267 ESP Fit Center 6357 is at -2.148410 0.582861 -2.734267 ESP Fit Center 6358 is at -0.638067 0.178165 -2.734267 ESP Fit Center 6359 is at -0.930520 0.582861 -2.817573 ESP Fit Center 6360 is at -1.134770 0.936632 -2.817573 ESP Fit Center 6361 is at -1.543270 0.936632 -2.817573 ESP Fit Center 6362 is at -1.747520 0.582861 -2.817573 ESP Fit Center 6363 is at -1.543270 0.229089 -2.817573 ESP Fit Center 6364 is at -1.134770 0.229089 -2.817573 ESP Fit Center 6365 is at -1.339020 0.582861 -2.845515 ESP Fit Center 6366 is at 0.018783 0.996529 3.090770 ESP Fit Center 6367 is at 0.427283 0.996529 3.062828 ESP Fit Center 6368 is at 0.223033 1.350300 3.062828 ESP Fit Center 6369 is at -0.185467 1.350300 3.062828 ESP Fit Center 6370 is at -0.389717 0.996529 3.062828 ESP Fit Center 6371 is at -0.185467 0.642757 3.062828 ESP Fit Center 6372 is at 0.223033 0.642757 3.062828 ESP Fit Center 6373 is at 0.828173 0.996529 2.979522 ESP Fit Center 6374 is at 0.719736 1.401224 2.979522 ESP Fit Center 6375 is at -0.385912 1.697481 2.979522 ESP Fit Center 6376 is at -0.682170 1.401224 2.979522 ESP Fit Center 6377 is at 0.018783 0.187138 2.979522 ESP Fit Center 6378 is at 0.423478 0.295576 2.979522 ESP Fit Center 6379 is at 0.719736 0.591834 2.979522 ESP Fit Center 6380 is at 1.141907 1.405312 2.842404 ESP Fit Center 6381 is at -0.188762 -0.180517 2.842404 ESP Fit Center 6382 is at -0.896796 1.764791 -2.660864 ESP Fit Center 6383 is at -0.188762 -0.180517 -2.660864 ESP Fit Center 6384 is at 0.828173 0.996529 -2.797982 ESP Fit Center 6385 is at 0.719736 1.401224 -2.797982 ESP Fit Center 6386 is at -0.385912 1.697481 -2.797982 ESP Fit Center 6387 is at -0.682170 1.401224 -2.797982 ESP Fit Center 6388 is at -0.790607 0.996529 -2.797982 ESP Fit Center 6389 is at -0.682170 0.591834 -2.797982 ESP Fit Center 6390 is at -0.385912 0.295576 -2.797982 ESP Fit Center 6391 is at 0.018783 0.187138 -2.797982 ESP Fit Center 6392 is at 0.427283 0.996529 -2.881287 ESP Fit Center 6393 is at 0.223033 1.350300 -2.881287 ESP Fit Center 6394 is at -0.185467 1.350300 -2.881287 ESP Fit Center 6395 is at -0.389717 0.996529 -2.881287 ESP Fit Center 6396 is at -0.185467 0.642757 -2.881287 ESP Fit Center 6397 is at 0.223033 0.642757 -2.881287 ESP Fit Center 6398 is at 0.018783 0.996529 -2.909230 ESP Fit Center 6399 is at 1.155930 0.087329 3.051779 ESP Fit Center 6400 is at 1.564430 0.087329 3.023837 ESP Fit Center 6401 is at 1.360180 0.441100 3.023837 ESP Fit Center 6402 is at 0.951680 0.441100 3.023837 ESP Fit Center 6403 is at 0.747430 0.087329 3.023837 ESP Fit Center 6404 is at 0.951680 -0.266443 3.023837 ESP Fit Center 6405 is at 1.360180 -0.266443 3.023837 ESP Fit Center 6406 is at 1.560625 0.788281 2.940531 ESP Fit Center 6407 is at 1.155930 0.896719 2.940531 ESP Fit Center 6408 is at 0.346540 0.087329 2.940531 ESP Fit Center 6409 is at 0.454978 -0.317367 2.940531 ESP Fit Center 6410 is at 0.751235 -0.613624 2.940531 ESP Fit Center 6411 is at 1.856883 -0.317367 2.940531 ESP Fit Center 6412 is at 1.363475 1.264374 2.803413 ESP Fit Center 6413 is at 0.032807 -0.321455 2.803413 ESP Fit Center 6414 is at 0.032807 -0.321455 -2.699854 ESP Fit Center 6415 is at 1.155930 0.896719 -2.836972 ESP Fit Center 6416 is at 0.751235 0.788281 -2.836972 ESP Fit Center 6417 is at 0.454978 0.492024 -2.836972 ESP Fit Center 6418 is at 0.346540 0.087329 -2.836972 ESP Fit Center 6419 is at 0.454978 -0.317367 -2.836972 ESP Fit Center 6420 is at 0.751235 -0.613624 -2.836972 ESP Fit Center 6421 is at 1.560625 -0.613624 -2.836972 ESP Fit Center 6422 is at 1.856883 -0.317367 -2.836972 ESP Fit Center 6423 is at 1.564430 0.087329 -2.920278 ESP Fit Center 6424 is at 1.360180 0.441100 -2.920278 ESP Fit Center 6425 is at 0.951680 0.441100 -2.920278 ESP Fit Center 6426 is at 0.747430 0.087329 -2.920278 ESP Fit Center 6427 is at 0.951680 -0.266443 -2.920278 ESP Fit Center 6428 is at 1.360180 -0.266443 -2.920278 ESP Fit Center 6429 is at 1.155930 0.087329 -2.948221 ESP Fit Center 6430 is at 1.204477 -1.331420 3.061442 ESP Fit Center 6431 is at 1.612977 -1.331420 3.033500 ESP Fit Center 6432 is at 1.408727 -0.977649 3.033500 ESP Fit Center 6433 is at 1.000227 -0.977649 3.033500 ESP Fit Center 6434 is at 0.795977 -1.331420 3.033500 ESP Fit Center 6435 is at 1.000227 -1.685192 3.033500 ESP Fit Center 6436 is at 1.408727 -1.685192 3.033500 ESP Fit Center 6437 is at 1.905430 -0.926725 2.950194 ESP Fit Center 6438 is at 1.609172 -0.630468 2.950194 ESP Fit Center 6439 is at 0.799782 -0.630468 2.950194 ESP Fit Center 6440 is at 0.503524 -0.926725 2.950194 ESP Fit Center 6441 is at 0.395087 -1.331420 2.950194 ESP Fit Center 6442 is at 0.503524 -1.736116 2.950194 ESP Fit Center 6443 is at 0.799782 -2.032373 2.950194 ESP Fit Center 6444 is at 1.204477 -2.140811 2.950194 ESP Fit Center 6445 is at 1.609172 -2.032373 2.950194 ESP Fit Center 6446 is at 0.288898 -2.099682 2.813076 ESP Fit Center 6447 is at 0.606875 -2.366497 2.813076 ESP Fit Center 6448 is at 0.996932 -2.508466 2.813076 ESP Fit Center 6449 is at 1.412022 -2.508466 2.813076 ESP Fit Center 6450 is at 0.305575 -2.604874 2.624701 ESP Fit Center 6451 is at 0.682483 -2.800171 2.624701 ESP Fit Center 6452 is at 1.098104 -2.886538 2.624701 ESP Fit Center 6453 is at 1.521614 -2.857570 2.624701 ESP Fit Center 6454 is at 0.142002 -2.898454 2.388576 ESP Fit Center 6455 is at 0.503708 -3.090218 2.388576 ESP Fit Center 6456 is at 0.898181 -3.199743 2.388576 ESP Fit Center 6457 is at 1.306976 -3.221908 2.388576 ESP Fit Center 6458 is at 0.108223 -3.230188 2.109102 ESP Fit Center 6459 is at 0.487378 -3.403342 2.109102 ESP Fit Center 6460 is at 0.892451 -3.501612 2.109102 ESP Fit Center 6461 is at 1.308801 -3.521445 2.109102 ESP Fit Center 6462 is at 0.101068 -3.519901 1.791483 ESP Fit Center 6463 is at 0.486795 -3.674899 1.791483 ESP Fit Center 6464 is at 0.893168 -3.762479 1.791483 ESP Fit Center 6465 is at -0.004797 -3.704755 1.441637 ESP Fit Center 6466 is at 0.381362 -3.864708 1.441637 ESP Fit Center 6467 is at 0.787789 -3.962282 1.441637 ESP Fit Center 6468 is at 1.204477 -3.995076 1.441637 ESP Fit Center 6469 is at -0.088048 -3.845398 1.066081 ESP Fit Center 6470 is at 0.291764 -4.006800 1.066081 ESP Fit Center 6471 is at 0.691029 -4.111182 1.066081 ESP Fit Center 6472 is at 1.101237 -4.156317 1.066081 ESP Fit Center 6473 is at -0.264149 -3.875156 0.671810 ESP Fit Center 6474 is at 0.104163 -4.054793 0.671810 ESP Fit Center 6475 is at 0.493891 -4.181424 0.671810 ESP Fit Center 6476 is at 0.897451 -4.252582 0.671810 ESP Fit Center 6477 is at -0.638202 -3.689942 0.266170 ESP Fit Center 6478 is at -0.292026 -3.923440 0.266170 ESP Fit Center 6479 is at 0.083277 -4.106488 0.266170 ESP Fit Center 6480 is at 0.480403 -4.235522 0.266170 ESP Fit Center 6481 is at 0.891623 -4.308031 0.266170 ESP Fit Center 6482 is at -0.638202 -3.689942 -0.143285 ESP Fit Center 6483 is at -0.292026 -3.923440 -0.143285 ESP Fit Center 6484 is at 0.083277 -4.106488 -0.143285 ESP Fit Center 6485 is at 0.480403 -4.235522 -0.143285 ESP Fit Center 6486 is at 0.891623 -4.308031 -0.143285 ESP Fit Center 6487 is at -0.603876 -3.646007 -0.548926 ESP Fit Center 6488 is at -0.264149 -3.875156 -0.548926 ESP Fit Center 6489 is at 0.104163 -4.054793 -0.548926 ESP Fit Center 6490 is at 0.493891 -4.181424 -0.548926 ESP Fit Center 6491 is at 0.897451 -4.252582 -0.548926 ESP Fit Center 6492 is at -0.440312 -3.630414 -0.943196 ESP Fit Center 6493 is at -0.088048 -3.845398 -0.943196 ESP Fit Center 6494 is at 0.291764 -4.006800 -0.943196 ESP Fit Center 6495 is at 0.691029 -4.111182 -0.943196 ESP Fit Center 6496 is at 1.101237 -4.156317 -0.943196 ESP Fit Center 6497 is at -0.361181 -3.486363 -1.318753 ESP Fit Center 6498 is at -0.004797 -3.704755 -1.318753 ESP Fit Center 6499 is at 0.381362 -3.864708 -1.318753 ESP Fit Center 6500 is at 0.787789 -3.962282 -1.318753 ESP Fit Center 6501 is at -0.252915 -3.301945 -1.668599 ESP Fit Center 6502 is at 0.101068 -3.519901 -1.668599 ESP Fit Center 6503 is at 0.486795 -3.674899 -1.668599 ESP Fit Center 6504 is at 0.893168 -3.762479 -1.668599 ESP Fit Center 6505 is at -0.231310 -2.988407 -1.986217 ESP Fit Center 6506 is at 0.108223 -3.230188 -1.986217 ESP Fit Center 6507 is at 0.487378 -3.403342 -1.986217 ESP Fit Center 6508 is at 0.892451 -3.501612 -1.986217 ESP Fit Center 6509 is at -0.170024 -2.633417 -2.265691 ESP Fit Center 6510 is at 0.142002 -2.898454 -2.265691 ESP Fit Center 6511 is at 0.503708 -3.090218 -2.265691 ESP Fit Center 6512 is at 0.898181 -3.199743 -2.265691 ESP Fit Center 6513 is at 1.306976 -3.221908 -2.265691 ESP Fit Center 6514 is at -0.004664 -2.315130 -2.501816 ESP Fit Center 6515 is at 0.305575 -2.604874 -2.501816 ESP Fit Center 6516 is at 0.682483 -2.800171 -2.501816 ESP Fit Center 6517 is at 1.098104 -2.886538 -2.501816 ESP Fit Center 6518 is at 0.081353 -0.922637 -2.690192 ESP Fit Center 6519 is at 0.009274 -1.331420 -2.690192 ESP Fit Center 6520 is at 0.081353 -1.740204 -2.690192 ESP Fit Center 6521 is at 0.288898 -2.099682 -2.690192 ESP Fit Center 6522 is at 0.606875 -2.366497 -2.690192 ESP Fit Center 6523 is at 0.996932 -2.508466 -2.690192 ESP Fit Center 6524 is at 1.412022 -2.508466 -2.690192 ESP Fit Center 6525 is at 1.609172 -0.630468 -2.827309 ESP Fit Center 6526 is at 0.503524 -0.926725 -2.827309 ESP Fit Center 6527 is at 0.395087 -1.331420 -2.827309 ESP Fit Center 6528 is at 0.503524 -1.736116 -2.827309 ESP Fit Center 6529 is at 0.799782 -2.032373 -2.827309 ESP Fit Center 6530 is at 1.204477 -2.140811 -2.827309 ESP Fit Center 6531 is at 1.609172 -2.032373 -2.827309 ESP Fit Center 6532 is at 1.612977 -1.331420 -2.910615 ESP Fit Center 6533 is at 1.408727 -0.977649 -2.910615 ESP Fit Center 6534 is at 1.000227 -0.977649 -2.910615 ESP Fit Center 6535 is at 0.795977 -1.331420 -2.910615 ESP Fit Center 6536 is at 1.000227 -1.685192 -2.910615 ESP Fit Center 6537 is at 1.408727 -1.685192 -2.910615 ESP Fit Center 6538 is at 1.204477 -1.331420 -2.938558 ESP Fit Center 6539 is at 2.449309 -1.640370 3.026548 ESP Fit Center 6540 is at 2.857809 -1.640370 2.998606 ESP Fit Center 6541 is at 2.653559 -1.286598 2.998606 ESP Fit Center 6542 is at 2.245059 -1.286598 2.998606 ESP Fit Center 6543 is at 2.040809 -1.640370 2.998606 ESP Fit Center 6544 is at 2.245059 -1.994141 2.998606 ESP Fit Center 6545 is at 2.653559 -1.994141 2.998606 ESP Fit Center 6546 is at 3.258700 -1.640370 2.915300 ESP Fit Center 6547 is at 3.150262 -1.235675 2.915300 ESP Fit Center 6548 is at 2.449309 -0.830979 2.915300 ESP Fit Center 6549 is at 2.044614 -0.939417 2.915300 ESP Fit Center 6550 is at 2.044614 -2.341322 2.915300 ESP Fit Center 6551 is at 2.449309 -2.449760 2.915300 ESP Fit Center 6552 is at 2.854005 -2.341322 2.915300 ESP Fit Center 6553 is at 3.150262 -2.045065 2.915300 ESP Fit Center 6554 is at 3.644513 -1.640370 2.778182 ESP Fit Center 6555 is at 1.851708 -2.675446 2.778182 ESP Fit Center 6556 is at 2.241765 -2.817415 2.778182 ESP Fit Center 6557 is at 2.656854 -2.817415 2.778182 ESP Fit Center 6558 is at 3.046911 -2.675446 2.778182 ESP Fit Center 6559 is at 3.364888 -2.408632 2.778182 ESP Fit Center 6560 is at 3.572433 -2.049153 2.778182 ESP Fit Center 6561 is at 1.550408 -2.913823 2.589806 ESP Fit Center 6562 is at 1.927315 -3.109121 2.589806 ESP Fit Center 6563 is at 2.342936 -3.195488 2.589806 ESP Fit Center 6564 is at 2.766447 -3.166519 2.589806 ESP Fit Center 6565 is at 3.166437 -3.024363 2.589806 ESP Fit Center 6566 is at 3.513240 -2.779562 2.589806 ESP Fit Center 6567 is at 3.781137 -2.450272 2.589806 ESP Fit Center 6568 is at 3.950258 -2.060916 2.589806 ESP Fit Center 6569 is at 1.748540 -3.399168 2.353682 ESP Fit Center 6570 is at 2.143013 -3.508693 2.353682 ESP Fit Center 6571 is at 2.551809 -3.530857 2.353682 ESP Fit Center 6572 is at 2.955811 -3.464624 2.353682 ESP Fit Center 6573 is at 3.336130 -3.313091 2.353682 ESP Fit Center 6574 is at 3.674982 -3.083344 2.353682 ESP Fit Center 6575 is at 3.956524 -2.786124 2.353682 ESP Fit Center 6576 is at 1.732210 -3.712292 2.074207 ESP Fit Center 6577 is at 2.137283 -3.810561 2.074207 ESP Fit Center 6578 is at 1.345901 -3.828850 1.756589 ESP Fit Center 6579 is at 1.731627 -3.983848 1.756589 ESP Fit Center 6580 is at 1.240035 -4.013704 1.406743 ESP Fit Center 6581 is at 1.156785 -4.154347 -0.978091 ESP Fit Center 6582 is at 1.240035 -4.013704 -1.353647 ESP Fit Center 6583 is at 1.345901 -3.828850 -1.703493 ESP Fit Center 6584 is at 1.731627 -3.983848 -1.703493 ESP Fit Center 6585 is at 1.353055 -3.539137 -2.021112 ESP Fit Center 6586 is at 1.732210 -3.712292 -2.021112 ESP Fit Center 6587 is at 2.137283 -3.810561 -2.021112 ESP Fit Center 6588 is at 1.386834 -3.207403 -2.300586 ESP Fit Center 6589 is at 1.748540 -3.399168 -2.300586 ESP Fit Center 6590 is at 2.143013 -3.508693 -2.300586 ESP Fit Center 6591 is at 2.551809 -3.530857 -2.300586 ESP Fit Center 6592 is at 2.955811 -3.464624 -2.300586 ESP Fit Center 6593 is at 3.336130 -3.313091 -2.300586 ESP Fit Center 6594 is at 3.674982 -3.083344 -2.300586 ESP Fit Center 6595 is at 1.550408 -2.913823 -2.536710 ESP Fit Center 6596 is at 1.927315 -3.109121 -2.536710 ESP Fit Center 6597 is at 2.342936 -3.195488 -2.536710 ESP Fit Center 6598 is at 2.766447 -3.166519 -2.536710 ESP Fit Center 6599 is at 3.166437 -3.024363 -2.536710 ESP Fit Center 6600 is at 3.513240 -2.779562 -2.536710 ESP Fit Center 6601 is at 1.533731 -2.408632 -2.725086 ESP Fit Center 6602 is at 1.851708 -2.675446 -2.725086 ESP Fit Center 6603 is at 2.241765 -2.817415 -2.725086 ESP Fit Center 6604 is at 2.656854 -2.817415 -2.725086 ESP Fit Center 6605 is at 3.046911 -2.675446 -2.725086 ESP Fit Center 6606 is at 3.364888 -2.408632 -2.725086 ESP Fit Center 6607 is at 3.572433 -2.049153 -2.725086 ESP Fit Center 6608 is at 3.258700 -1.640370 -2.862204 ESP Fit Center 6609 is at 2.044614 -0.939417 -2.862204 ESP Fit Center 6610 is at 1.748357 -2.045065 -2.862204 ESP Fit Center 6611 is at 2.044614 -2.341322 -2.862204 ESP Fit Center 6612 is at 2.449309 -2.449760 -2.862204 ESP Fit Center 6613 is at 2.854005 -2.341322 -2.862204 ESP Fit Center 6614 is at 3.150262 -2.045065 -2.862204 ESP Fit Center 6615 is at 2.857809 -1.640370 -2.945510 ESP Fit Center 6616 is at 2.653559 -1.286598 -2.945510 ESP Fit Center 6617 is at 2.245059 -1.286598 -2.945510 ESP Fit Center 6618 is at 2.040809 -1.640370 -2.945510 ESP Fit Center 6619 is at 2.245059 -1.994141 -2.945510 ESP Fit Center 6620 is at 2.653559 -1.994141 -2.945510 ESP Fit Center 6621 is at 2.449309 -1.640370 -2.973452 ESP Fit Center 6622 is at 3.230293 -0.478485 2.994641 ESP Fit Center 6623 is at 3.638793 -0.478485 2.966699 ESP Fit Center 6624 is at 3.434543 -0.124714 2.966699 ESP Fit Center 6625 is at 3.026043 -0.124714 2.966699 ESP Fit Center 6626 is at 2.821793 -0.478485 2.966699 ESP Fit Center 6627 is at 3.026043 -0.832256 2.966699 ESP Fit Center 6628 is at 3.434543 -0.832256 2.966699 ESP Fit Center 6629 is at 3.230293 0.330905 2.883393 ESP Fit Center 6630 is at 2.420902 -0.478485 2.883393 ESP Fit Center 6631 is at 3.634988 -1.179438 2.883393 ESP Fit Center 6632 is at 3.827894 -1.513561 2.746275 ESP Fit Center 6633 is at 3.634988 0.222468 -2.894111 ESP Fit Center 6634 is at 3.230293 0.330905 -2.894111 ESP Fit Center 6635 is at 2.420902 -0.478485 -2.894111 ESP Fit Center 6636 is at 2.529340 -0.883180 -2.894111 ESP Fit Center 6637 is at 3.230293 -1.287875 -2.894111 ESP Fit Center 6638 is at 3.634988 -1.179438 -2.894111 ESP Fit Center 6639 is at 3.638793 -0.478485 -2.977417 ESP Fit Center 6640 is at 3.434543 -0.124714 -2.977417 ESP Fit Center 6641 is at 3.026043 -0.124714 -2.977417 ESP Fit Center 6642 is at 2.821793 -0.478485 -2.977417 ESP Fit Center 6643 is at 3.026043 -0.832256 -2.977417 ESP Fit Center 6644 is at 3.434543 -0.832256 -2.977417 ESP Fit Center 6645 is at 3.230293 -0.478485 -3.005359 ESP Fit Center 6646 is at 2.370780 0.565212 3.010491 ESP Fit Center 6647 is at 2.779280 0.565212 2.982549 ESP Fit Center 6648 is at 2.575030 0.918983 2.982549 ESP Fit Center 6649 is at 2.166530 0.918983 2.982549 ESP Fit Center 6650 is at 1.962281 0.565212 2.982549 ESP Fit Center 6651 is at 2.166530 0.211440 2.982549 ESP Fit Center 6652 is at 2.575030 0.211440 2.982549 ESP Fit Center 6653 is at 3.180171 0.565212 2.899243 ESP Fit Center 6654 is at 3.071733 0.969907 2.899243 ESP Fit Center 6655 is at 1.966085 1.266164 2.899243 ESP Fit Center 6656 is at 1.669828 0.969907 2.899243 ESP Fit Center 6657 is at 2.370780 -0.244179 2.899243 ESP Fit Center 6658 is at 3.493904 0.973995 2.762125 ESP Fit Center 6659 is at 3.493904 0.973995 -2.741143 ESP Fit Center 6660 is at 1.455202 1.333473 -2.741143 ESP Fit Center 6661 is at 3.180171 0.565212 -2.878261 ESP Fit Center 6662 is at 3.071733 0.969907 -2.878261 ESP Fit Center 6663 is at 1.966085 1.266164 -2.878261 ESP Fit Center 6664 is at 1.669828 0.969907 -2.878261 ESP Fit Center 6665 is at 1.966085 -0.135741 -2.878261 ESP Fit Center 6666 is at 2.370780 -0.244179 -2.878261 ESP Fit Center 6667 is at 2.779280 0.565212 -2.961567 ESP Fit Center 6668 is at 2.575030 0.918983 -2.961567 ESP Fit Center 6669 is at 2.166530 0.918983 -2.961567 ESP Fit Center 6670 is at 1.962281 0.565212 -2.961567 ESP Fit Center 6671 is at 2.166530 0.211440 -2.961567 ESP Fit Center 6672 is at 2.575030 0.211440 -2.961567 ESP Fit Center 6673 is at 2.370780 0.565212 -2.989509 ESP Fit Center 6674 is at 2.638878 1.915181 2.994001 ESP Fit Center 6675 is at 3.047378 1.915181 2.966059 ESP Fit Center 6676 is at 2.843128 2.268952 2.966059 ESP Fit Center 6677 is at 2.434628 2.268952 2.966059 ESP Fit Center 6678 is at 2.230378 1.915181 2.966059 ESP Fit Center 6679 is at 2.434628 1.561410 2.966059 ESP Fit Center 6680 is at 2.843128 1.561410 2.966059 ESP Fit Center 6681 is at 3.448269 1.915181 2.882753 ESP Fit Center 6682 is at 3.339831 2.319876 2.882753 ESP Fit Center 6683 is at 3.043573 2.616134 2.882753 ESP Fit Center 6684 is at 2.638878 2.724571 2.882753 ESP Fit Center 6685 is at 1.937926 1.510486 2.882753 ESP Fit Center 6686 is at 3.043573 1.214229 2.882753 ESP Fit Center 6687 is at 3.339831 1.510486 2.882753 ESP Fit Center 6688 is at 3.834081 1.915181 2.745635 ESP Fit Center 6689 is at 3.762002 2.323965 2.745635 ESP Fit Center 6690 is at 3.554457 2.683443 2.745635 ESP Fit Center 6691 is at 3.236480 2.950258 2.745635 ESP Fit Center 6692 is at 3.554457 1.146919 2.745635 ESP Fit Center 6693 is at 3.762002 1.506398 2.745635 ESP Fit Center 6694 is at 4.197630 1.915181 2.557260 ESP Fit Center 6695 is at 4.139827 2.335727 2.557260 ESP Fit Center 6696 is at 3.970706 2.725084 2.557260 ESP Fit Center 6697 is at 3.702809 3.054373 2.557260 ESP Fit Center 6698 is at 3.356005 3.299174 2.557260 ESP Fit Center 6699 is at 4.139827 1.494635 2.557260 ESP Fit Center 6700 is at 4.532142 1.915181 2.321135 ESP Fit Center 6701 is at 4.487879 2.322177 2.321135 ESP Fit Center 6702 is at 4.357158 2.710142 2.321135 ESP Fit Center 6703 is at 4.146092 3.060936 2.321135 ESP Fit Center 6704 is at 3.864551 3.358155 2.321135 ESP Fit Center 6705 is at 3.525699 3.587903 2.321135 ESP Fit Center 6706 is at 4.791765 2.330116 2.041661 ESP Fit Center 6707 is at 4.674332 2.730054 2.041661 ESP Fit Center 6708 is at 4.483333 3.100540 2.041661 ESP Fit Center 6709 is at 4.225671 3.428185 2.041661 ESP Fit Center 6710 is at 3.910658 3.701145 2.041661 ESP Fit Center 6711 is at 3.549679 3.909556 2.041661 ESP Fit Center 6712 is at 5.054534 2.329387 1.724042 ESP Fit Center 6713 is at 4.949786 2.731677 1.724042 ESP Fit Center 6714 is at 4.778557 3.110477 1.724042 ESP Fit Center 6715 is at 4.545774 3.454892 1.724042 ESP Fit Center 6716 is at 4.258132 3.755011 1.724042 ESP Fit Center 6717 is at 3.923908 4.002202 1.724042 ESP Fit Center 6718 is at 5.269740 2.331869 1.374197 ESP Fit Center 6719 is at 5.172165 2.738296 1.374197 ESP Fit Center 6720 is at 5.012213 3.124456 1.374197 ESP Fit Center 6721 is at 4.793821 3.480839 1.374197 ESP Fit Center 6722 is at 4.522367 3.798670 1.374197 ESP Fit Center 6723 is at 4.204536 4.070124 1.374197 ESP Fit Center 6724 is at 3.848153 4.288516 1.374197 ESP Fit Center 6725 is at 5.435537 2.326764 0.998640 ESP Fit Center 6726 is at 5.345807 2.729575 0.998640 ESP Fit Center 6727 is at 5.198384 3.115028 0.998640 ESP Fit Center 6728 is at 4.996409 3.474909 0.998640 ESP Fit Center 6729 is at 4.744187 3.801546 0.998640 ESP Fit Center 6730 is at 4.447095 4.087980 0.998640 ESP Fit Center 6731 is at 4.111463 4.328103 0.998640 ESP Fit Center 6732 is at 5.462346 2.724798 0.604370 ESP Fit Center 6733 is at 5.322192 3.109869 0.604370 ESP Fit Center 6734 is at 5.129809 3.471688 0.604370 ESP Fit Center 6735 is at 4.888944 3.803211 0.604370 ESP Fit Center 6736 is at 4.604284 4.097985 0.604370 ESP Fit Center 6737 is at 4.281369 4.350274 0.604370 ESP Fit Center 6738 is at 5.515941 2.740165 0.198729 ESP Fit Center 6739 is at 5.373126 3.132546 0.198729 ESP Fit Center 6740 is at 5.177092 3.501233 0.198729 ESP Fit Center 6741 is at 4.931654 3.839049 0.198729 ESP Fit Center 6742 is at 4.641590 4.139418 0.198729 ESP Fit Center 6743 is at 4.312546 4.396496 0.198729 ESP Fit Center 6744 is at 5.515941 2.740165 -0.210726 ESP Fit Center 6745 is at 5.373126 3.132546 -0.210726 ESP Fit Center 6746 is at 5.177092 3.501233 -0.210726 ESP Fit Center 6747 is at 4.931654 3.839049 -0.210726 ESP Fit Center 6748 is at 4.641590 4.139418 -0.210726 ESP Fit Center 6749 is at 4.312546 4.396496 -0.210726 ESP Fit Center 6750 is at 5.322192 3.109869 -0.616367 ESP Fit Center 6751 is at 5.129809 3.471688 -0.616367 ESP Fit Center 6752 is at 4.888944 3.803211 -0.616367 ESP Fit Center 6753 is at 4.604284 4.097985 -0.616367 ESP Fit Center 6754 is at 4.281369 4.350274 -0.616367 ESP Fit Center 6755 is at 5.198384 3.115028 -1.010637 ESP Fit Center 6756 is at 4.996409 3.474909 -1.010637 ESP Fit Center 6757 is at 4.744187 3.801546 -1.010637 ESP Fit Center 6758 is at 4.447095 4.087980 -1.010637 ESP Fit Center 6759 is at 4.111463 4.328103 -1.010637 ESP Fit Center 6760 is at 5.172165 2.738296 -1.386194 ESP Fit Center 6761 is at 5.012213 3.124456 -1.386194 ESP Fit Center 6762 is at 4.793821 3.480839 -1.386194 ESP Fit Center 6763 is at 4.522367 3.798670 -1.386194 ESP Fit Center 6764 is at 4.204536 4.070124 -1.386194 ESP Fit Center 6765 is at 3.848153 4.288516 -1.386194 ESP Fit Center 6766 is at 4.949786 2.731677 -1.736039 ESP Fit Center 6767 is at 4.778557 3.110477 -1.736039 ESP Fit Center 6768 is at 4.545774 3.454892 -1.736039 ESP Fit Center 6769 is at 4.258132 3.755011 -1.736039 ESP Fit Center 6770 is at 3.923908 4.002202 -1.736039 ESP Fit Center 6771 is at 4.674332 2.730054 -2.053658 ESP Fit Center 6772 is at 4.483333 3.100540 -2.053658 ESP Fit Center 6773 is at 4.225671 3.428185 -2.053658 ESP Fit Center 6774 is at 3.910658 3.701145 -2.053658 ESP Fit Center 6775 is at 3.549679 3.909556 -2.053658 ESP Fit Center 6776 is at 4.487879 2.322177 -2.333132 ESP Fit Center 6777 is at 4.357158 2.710142 -2.333132 ESP Fit Center 6778 is at 4.146092 3.060936 -2.333132 ESP Fit Center 6779 is at 3.864551 3.358155 -2.333132 ESP Fit Center 6780 is at 3.525699 3.587903 -2.333132 ESP Fit Center 6781 is at 4.197630 1.915181 -2.569257 ESP Fit Center 6782 is at 4.139827 2.335727 -2.569257 ESP Fit Center 6783 is at 3.970706 2.725084 -2.569257 ESP Fit Center 6784 is at 3.702809 3.054373 -2.569257 ESP Fit Center 6785 is at 3.356005 3.299174 -2.569257 ESP Fit Center 6786 is at 3.834081 1.915181 -2.757632 ESP Fit Center 6787 is at 3.762002 2.323965 -2.757632 ESP Fit Center 6788 is at 3.554457 2.683443 -2.757632 ESP Fit Center 6789 is at 3.236480 2.950258 -2.757632 ESP Fit Center 6790 is at 2.846423 3.092227 -2.757632 ESP Fit Center 6791 is at 1.515755 1.506398 -2.757632 ESP Fit Center 6792 is at 3.554457 1.146919 -2.757632 ESP Fit Center 6793 is at 3.762002 1.506398 -2.757632 ESP Fit Center 6794 is at 3.448269 1.915181 -2.894750 ESP Fit Center 6795 is at 3.339831 2.319876 -2.894750 ESP Fit Center 6796 is at 3.043573 2.616134 -2.894750 ESP Fit Center 6797 is at 2.638878 2.724571 -2.894750 ESP Fit Center 6798 is at 1.829488 1.915181 -2.894750 ESP Fit Center 6799 is at 1.937926 1.510486 -2.894750 ESP Fit Center 6800 is at 3.043573 1.214229 -2.894750 ESP Fit Center 6801 is at 3.339831 1.510486 -2.894750 ESP Fit Center 6802 is at 3.047378 1.915181 -2.978056 ESP Fit Center 6803 is at 2.843128 2.268952 -2.978056 ESP Fit Center 6804 is at 2.434628 2.268952 -2.978056 ESP Fit Center 6805 is at 2.230378 1.915181 -2.978056 ESP Fit Center 6806 is at 2.434628 1.561410 -2.978056 ESP Fit Center 6807 is at 2.843128 1.561410 -2.978056 ESP Fit Center 6808 is at 2.638878 1.915181 -3.005999 ESP Fit Center 6809 is at 1.648173 2.726160 3.023696 ESP Fit Center 6810 is at 2.056673 2.726160 2.995753 ESP Fit Center 6811 is at 1.852423 3.079931 2.995753 ESP Fit Center 6812 is at 1.443923 3.079931 2.995753 ESP Fit Center 6813 is at 1.239673 2.726160 2.995753 ESP Fit Center 6814 is at 1.443923 2.372389 2.995753 ESP Fit Center 6815 is at 1.852423 2.372389 2.995753 ESP Fit Center 6816 is at 2.457563 2.726160 2.912447 ESP Fit Center 6817 is at 2.349125 3.130855 2.912447 ESP Fit Center 6818 is at 2.052868 3.427112 2.912447 ESP Fit Center 6819 is at 1.648173 3.535550 2.912447 ESP Fit Center 6820 is at 1.243477 3.427112 2.912447 ESP Fit Center 6821 is at 0.947220 3.130855 2.912447 ESP Fit Center 6822 is at 1.648173 1.916770 2.912447 ESP Fit Center 6823 is at 2.771296 3.134944 2.775329 ESP Fit Center 6824 is at 2.563751 3.494422 2.775329 ESP Fit Center 6825 is at 2.245774 3.761236 2.775329 ESP Fit Center 6826 is at 1.855717 3.903205 2.775329 ESP Fit Center 6827 is at 1.440628 3.903205 2.775329 ESP Fit Center 6828 is at 1.050571 3.761236 2.775329 ESP Fit Center 6829 is at 0.732594 3.494422 2.775329 ESP Fit Center 6830 is at 1.440628 1.549114 2.775329 ESP Fit Center 6831 is at 2.980000 3.536062 2.586954 ESP Fit Center 6832 is at 2.712104 3.865352 2.586954 ESP Fit Center 6833 is at 2.365300 4.110153 2.586954 ESP Fit Center 6834 is at 1.965310 4.252309 2.586954 ESP Fit Center 6835 is at 1.541800 4.281278 2.586954 ESP Fit Center 6836 is at 1.126178 4.194911 2.586954 ESP Fit Center 6837 is at 0.749271 3.999613 2.586954 ESP Fit Center 6838 is at 3.155387 3.871914 2.350829 ESP Fit Center 6839 is at 2.873846 4.169134 2.350829 ESP Fit Center 6840 is at 2.534993 4.398881 2.350829 ESP Fit Center 6841 is at 2.154674 4.550414 2.350829 ESP Fit Center 6842 is at 1.750672 4.616647 2.350829 ESP Fit Center 6843 is at 1.341877 4.594483 2.350829 ESP Fit Center 6844 is at 0.947403 4.484958 2.350829 ESP Fit Center 6845 is at 0.585697 4.293194 2.350829 ESP Fit Center 6846 is at 3.492628 3.911519 2.071355 ESP Fit Center 6847 is at 3.234965 4.239164 2.071355 ESP Fit Center 6848 is at 2.919952 4.512124 2.071355 ESP Fit Center 6849 is at 0.931073 4.798082 2.071355 ESP Fit Center 6850 is at 0.551919 4.624927 2.071355 ESP Fit Center 6851 is at 3.555068 4.265870 1.753737 ESP Fit Center 6852 is at 0.544764 4.914641 1.753737 ESP Fit Center 6853 is at 0.082515 4.881103 -1.356500 ESP Fit Center 6854 is at 3.555068 4.265870 -1.706345 ESP Fit Center 6855 is at 0.544764 4.914641 -1.706345 ESP Fit Center 6856 is at 0.190780 4.696684 -1.706345 ESP Fit Center 6857 is at 3.234965 4.239164 -2.023964 ESP Fit Center 6858 is at 2.919952 4.512124 -2.023964 ESP Fit Center 6859 is at 0.931073 4.798082 -2.023964 ESP Fit Center 6860 is at 0.551919 4.624927 -2.023964 ESP Fit Center 6861 is at 3.155387 3.871914 -2.303438 ESP Fit Center 6862 is at 2.873846 4.169134 -2.303438 ESP Fit Center 6863 is at 2.534993 4.398881 -2.303438 ESP Fit Center 6864 is at 2.154674 4.550414 -2.303438 ESP Fit Center 6865 is at 1.750672 4.616647 -2.303438 ESP Fit Center 6866 is at 1.341877 4.594483 -2.303438 ESP Fit Center 6867 is at 0.947403 4.484958 -2.303438 ESP Fit Center 6868 is at 0.585697 4.293194 -2.303438 ESP Fit Center 6869 is at 2.980000 3.536062 -2.539563 ESP Fit Center 6870 is at 2.712104 3.865352 -2.539563 ESP Fit Center 6871 is at 2.365300 4.110153 -2.539563 ESP Fit Center 6872 is at 1.965310 4.252309 -2.539563 ESP Fit Center 6873 is at 1.541800 4.281278 -2.539563 ESP Fit Center 6874 is at 1.126178 4.194911 -2.539563 ESP Fit Center 6875 is at 0.749271 3.999613 -2.539563 ESP Fit Center 6876 is at 0.439031 3.709869 -2.539563 ESP Fit Center 6877 is at 2.563751 3.494422 -2.727938 ESP Fit Center 6878 is at 2.245774 3.761236 -2.727938 ESP Fit Center 6879 is at 1.855717 3.903205 -2.727938 ESP Fit Center 6880 is at 1.440628 3.903205 -2.727938 ESP Fit Center 6881 is at 1.050571 3.761236 -2.727938 ESP Fit Center 6882 is at 0.732594 3.494422 -2.727938 ESP Fit Center 6883 is at 2.349125 3.130855 -2.865056 ESP Fit Center 6884 is at 2.052868 3.427112 -2.865056 ESP Fit Center 6885 is at 1.648173 3.535550 -2.865056 ESP Fit Center 6886 is at 1.243477 3.427112 -2.865056 ESP Fit Center 6887 is at 0.947220 3.130855 -2.865056 ESP Fit Center 6888 is at 0.838782 2.726160 -2.865056 ESP Fit Center 6889 is at 0.947220 2.321465 -2.865056 ESP Fit Center 6890 is at 1.243477 2.025207 -2.865056 ESP Fit Center 6891 is at 1.648173 1.916770 -2.865056 ESP Fit Center 6892 is at 2.056673 2.726160 -2.948362 ESP Fit Center 6893 is at 1.852423 3.079931 -2.948362 ESP Fit Center 6894 is at 1.443923 3.079931 -2.948362 ESP Fit Center 6895 is at 1.239673 2.726160 -2.948362 ESP Fit Center 6896 is at 1.443923 2.372389 -2.948362 ESP Fit Center 6897 is at 1.852423 2.372389 -2.948362 ESP Fit Center 6898 is at 1.648173 2.726160 -2.976304 ESP Fit Center 6899 is at 0.288160 2.245760 3.077614 ESP Fit Center 6900 is at 0.696660 2.245760 3.049672 ESP Fit Center 6901 is at 0.492410 2.599531 3.049672 ESP Fit Center 6902 is at 0.083910 2.599531 3.049672 ESP Fit Center 6903 is at -0.120340 2.245760 3.049672 ESP Fit Center 6904 is at 0.083910 1.891988 3.049672 ESP Fit Center 6905 is at 0.492410 1.891988 3.049672 ESP Fit Center 6906 is at 1.097550 2.245760 2.966366 ESP Fit Center 6907 is at 0.989112 2.650455 2.966366 ESP Fit Center 6908 is at 0.692855 2.946712 2.966366 ESP Fit Center 6909 is at 0.288160 3.055150 2.966366 ESP Fit Center 6910 is at -0.116535 2.946712 2.966366 ESP Fit Center 6911 is at -0.412793 2.650455 2.966366 ESP Fit Center 6912 is at -0.521230 2.245760 2.966366 ESP Fit Center 6913 is at -0.412793 1.841065 2.966366 ESP Fit Center 6914 is at 0.692855 1.544807 2.966366 ESP Fit Center 6915 is at 0.989112 1.841065 2.966366 ESP Fit Center 6916 is at 0.495705 3.422805 2.829248 ESP Fit Center 6917 is at 0.080615 3.422805 2.829248 ESP Fit Center 6918 is at -0.309442 3.280836 2.829248 ESP Fit Center 6919 is at -0.627419 3.014022 2.829248 ESP Fit Center 6920 is at -0.834964 2.654543 2.829248 ESP Fit Center 6921 is at -0.907043 2.245760 2.829248 ESP Fit Center 6922 is at 1.203739 1.477498 2.829248 ESP Fit Center 6923 is at 0.605297 3.771909 2.640872 ESP Fit Center 6924 is at 0.181787 3.800878 2.640872 ESP Fit Center 6925 is at -0.233834 3.714511 2.640872 ESP Fit Center 6926 is at -0.610742 3.519213 2.640872 ESP Fit Center 6927 is at -0.920982 3.229469 2.640872 ESP Fit Center 6928 is at -1.141545 2.866768 2.640872 ESP Fit Center 6929 is at -1.256074 2.458010 2.640872 ESP Fit Center 6930 is at 0.390659 4.136247 2.404748 ESP Fit Center 6931 is at -0.018136 4.114083 2.404748 ESP Fit Center 6932 is at -0.412609 4.004558 2.404748 ESP Fit Center 6933 is at -0.774315 3.812793 2.404748 ESP Fit Center 6934 is at -1.086341 3.547756 2.404748 ESP Fit Center 6935 is at -1.334097 3.221839 2.404748 ESP Fit Center 6936 is at -1.505998 2.850282 2.404748 ESP Fit Center 6937 is at -0.023867 4.415951 2.125274 ESP Fit Center 6938 is at -0.428939 4.317682 2.125274 ESP Fit Center 6939 is at -0.808094 4.144527 2.125274 ESP Fit Center 6940 is at -1.147627 3.902747 2.125274 ESP Fit Center 6941 is at -1.435268 3.601078 2.125274 ESP Fit Center 6942 is at -1.660619 3.250425 2.125274 ESP Fit Center 6943 is at -1.815536 2.863461 2.125274 ESP Fit Center 6944 is at -0.023149 4.676818 1.807655 ESP Fit Center 6945 is at -0.429522 4.589238 1.807655 ESP Fit Center 6946 is at -0.815249 4.434240 1.807655 ESP Fit Center 6947 is at -1.169232 4.216284 1.807655 ESP Fit Center 6948 is at -1.481289 3.941639 1.807655 ESP Fit Center 6949 is at -1.742442 3.618207 1.807655 ESP Fit Center 6950 is at -1.945179 3.255293 1.807655 ESP Fit Center 6951 is at -0.128528 4.876621 1.457809 ESP Fit Center 6952 is at -0.534955 4.779047 1.457809 ESP Fit Center 6953 is at -0.921114 4.619094 1.457809 ESP Fit Center 6954 is at -1.277498 4.400702 1.457809 ESP Fit Center 6955 is at -1.595329 4.129249 1.457809 ESP Fit Center 6956 is at -1.866783 3.811417 1.457809 ESP Fit Center 6957 is at -2.085175 3.455034 1.457809 ESP Fit Center 6958 is at -0.225288 5.025521 1.082253 ESP Fit Center 6959 is at -0.624553 4.921139 1.082253 ESP Fit Center 6960 is at -1.004365 4.759737 1.082253 ESP Fit Center 6961 is at -1.356629 4.544753 1.082253 ESP Fit Center 6962 is at -1.673837 4.280771 1.082253 ESP Fit Center 6963 is at -1.949229 3.973415 1.082253 ESP Fit Center 6964 is at -2.176934 3.629238 1.082253 ESP Fit Center 6965 is at -0.018867 5.166921 0.687982 ESP Fit Center 6966 is at -0.422426 5.095763 0.687982 ESP Fit Center 6967 is at -0.812154 4.969133 0.687982 ESP Fit Center 6968 is at -1.180466 4.789495 0.687982 ESP Fit Center 6969 is at -1.520193 4.560346 0.687982 ESP Fit Center 6970 is at -1.824723 4.286147 0.687982 ESP Fit Center 6971 is at -2.088127 3.972233 0.687982 ESP Fit Center 6972 is at -2.305280 3.624716 0.687982 ESP Fit Center 6973 is at -0.435914 5.149861 0.282341 ESP Fit Center 6974 is at -0.833040 5.020827 0.282341 ESP Fit Center 6975 is at -1.208343 4.837779 0.282341 ESP Fit Center 6976 is at -1.554519 4.604281 0.282341 ESP Fit Center 6977 is at -1.864829 4.324877 0.282341 ESP Fit Center 6978 is at -2.133233 4.005005 0.282341 ESP Fit Center 6979 is at -0.435914 5.149861 -0.127113 ESP Fit Center 6980 is at -0.833040 5.020827 -0.127113 ESP Fit Center 6981 is at -1.208343 4.837779 -0.127113 ESP Fit Center 6982 is at -1.554519 4.604281 -0.127113 ESP Fit Center 6983 is at -1.864829 4.324877 -0.127113 ESP Fit Center 6984 is at -2.133233 4.005005 -0.127113 ESP Fit Center 6985 is at -2.354508 3.650891 -0.127113 ESP Fit Center 6986 is at -0.422426 5.095763 -0.532754 ESP Fit Center 6987 is at -0.812154 4.969133 -0.532754 ESP Fit Center 6988 is at -1.180466 4.789495 -0.532754 ESP Fit Center 6989 is at -1.520193 4.560346 -0.532754 ESP Fit Center 6990 is at -1.824723 4.286147 -0.532754 ESP Fit Center 6991 is at -2.088127 3.972233 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ESP Fit Center 7010 is at -1.169232 4.216284 -1.652427 ESP Fit Center 7011 is at -1.481289 3.941639 -1.652427 ESP Fit Center 7012 is at -1.742442 3.618207 -1.652427 ESP Fit Center 7013 is at -1.945179 3.255293 -1.652427 ESP Fit Center 7014 is at -2.083666 2.863335 -1.652427 ESP Fit Center 7015 is at -0.023867 4.415951 -1.970045 ESP Fit Center 7016 is at -0.428939 4.317682 -1.970045 ESP Fit Center 7017 is at -0.808094 4.144527 -1.970045 ESP Fit Center 7018 is at -1.147627 3.902747 -1.970045 ESP Fit Center 7019 is at -1.435268 3.601078 -1.970045 ESP Fit Center 7020 is at -1.660619 3.250425 -1.970045 ESP Fit Center 7021 is at -1.815536 2.863461 -1.970045 ESP Fit Center 7022 is at -0.018136 4.114083 -2.249520 ESP Fit Center 7023 is at -0.412609 4.004558 -2.249520 ESP Fit Center 7024 is at -0.774315 3.812793 -2.249520 ESP Fit Center 7025 is at -1.086341 3.547756 -2.249520 ESP Fit Center 7026 is at -1.334097 3.221839 -2.249520 ESP Fit Center 7027 is at -1.505998 2.850282 -2.249520 ESP Fit Center 7028 is at -1.594006 2.450458 -2.249520 ESP Fit Center 7029 is at 0.181787 3.800878 -2.485644 ESP Fit Center 7030 is at -0.233834 3.714511 -2.485644 ESP Fit Center 7031 is at -0.610742 3.519213 -2.485644 ESP Fit Center 7032 is at -0.920982 3.229469 -2.485644 ESP Fit Center 7033 is at -1.141545 2.866768 -2.485644 ESP Fit Center 7034 is at -1.256074 2.458010 -2.485644 ESP Fit Center 7035 is at -1.256074 2.033510 -2.485644 ESP Fit Center 7036 is at 0.495705 3.422805 -2.674020 ESP Fit Center 7037 is at 0.080615 3.422805 -2.674020 ESP Fit Center 7038 is at -0.309442 3.280836 -2.674020 ESP Fit Center 7039 is at -0.627419 3.014022 -2.674020 ESP Fit Center 7040 is at -0.834964 2.654543 -2.674020 ESP Fit Center 7041 is at -0.907043 2.245760 -2.674020 ESP Fit Center 7042 is at -0.834964 1.836976 -2.674020 ESP Fit Center 7043 is at 1.203739 1.477498 -2.674020 ESP Fit Center 7044 is at 0.288160 3.055150 -2.811138 ESP Fit Center 7045 is at -0.116535 2.946712 -2.811138 ESP Fit Center 7046 is 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-0.281592 ESP Fit Center 7065 is at 6.741029 1.988660 -0.281592 ESP Fit Center 7066 is at 6.434758 2.281485 -0.281592 ESP Fit Center 7067 is at 6.081122 2.514918 -0.281592 ESP Fit Center 7068 is at 5.691489 2.681455 -0.281592 ESP Fit Center 7069 is at 7.324654 0.850352 -0.698347 ESP Fit Center 7070 is at 7.216378 1.254445 -0.698347 ESP Fit Center 7071 is at 7.039576 1.633596 -0.698347 ESP Fit Center 7072 is at 6.799622 1.976287 -0.698347 ESP Fit Center 7073 is at 6.503806 2.272103 -0.698347 ESP Fit Center 7074 is at 6.161115 2.512057 -0.698347 ESP Fit Center 7075 is at 5.781964 2.688859 -0.698347 ESP Fit Center 7076 is at 7.286671 0.855622 -1.115103 ESP Fit Center 7077 is at 7.173943 1.264084 -1.115103 ESP Fit Center 7078 is at 6.990092 1.645854 -1.115103 ESP Fit Center 7079 is at 6.741029 1.988660 -1.115103 ESP Fit Center 7080 is at 6.434758 2.281485 -1.115103 ESP Fit Center 7081 is at 6.081122 2.514918 -1.115103 ESP Fit Center 7082 is at 5.691489 2.681455 -1.115103 ESP Fit Center 7083 is at 7.216378 0.433596 -1.519196 ESP Fit Center 7084 is at 7.175622 0.860408 -1.519196 ESP Fit Center 7085 is at 7.054829 1.271793 -1.519196 ESP Fit Center 7086 is at 6.858363 1.652883 -1.519196 ESP Fit Center 7087 is at 6.593326 1.989906 -1.519196 ESP Fit Center 7088 is at 6.269296 2.270679 -1.519196 ESP Fit Center 7089 is at 5.897985 2.485055 -1.519196 ESP Fit Center 7090 is at 5.492814 2.625286 -1.519196 ESP Fit Center 7091 is at 7.039576 0.433596 -1.898347 ESP Fit Center 7092 is at 6.997030 0.851987 -1.898347 ESP Fit Center 7093 is at 6.871133 1.253250 -1.898347 ESP Fit Center 7094 is at 6.667040 1.620955 -1.898347 ESP Fit Center 7095 is at 6.393106 1.940050 -1.898347 ESP Fit Center 7096 is at 6.060546 2.197470 -1.898347 ESP Fit Center 7097 is at 5.682976 2.382678 -1.898347 ESP Fit Center 7098 is at 5.275852 2.488089 -1.898347 ESP Fit Center 7099 is at 6.799622 0.433596 -2.241038 ESP Fit Center 7100 is at 6.750065 0.857585 -2.241038 ESP Fit Center 7101 is at 6.604065 1.258717 -2.241038 ESP Fit Center 7102 is at 6.369493 1.615366 -2.241038 ESP Fit Center 7103 is at 6.058995 1.908305 -2.241038 ESP Fit Center 7104 is at 5.689311 2.121743 -2.241038 ESP Fit Center 7105 is at 5.280369 2.244172 -2.241038 ESP Fit Center 7106 is at 4.854216 2.268993 -2.241038 ESP Fit Center 7107 is at 6.750065 0.009608 -2.241038 ESP Fit Center 7108 is at 6.503806 0.433596 -2.536854 ESP Fit Center 7109 is at 6.446599 0.849809 -2.536854 ESP Fit Center 7110 is at 6.279220 1.235153 -2.536854 ESP Fit Center 7111 is at 6.014084 1.561050 -2.536854 ESP Fit Center 7112 is at 5.670853 1.803328 -2.536854 ESP Fit Center 7113 is at 5.274985 1.944020 -2.536854 ESP Fit Center 7114 is at 4.855839 1.972690 -2.536854 ESP Fit Center 7115 is at 4.444500 1.887213 -2.536854 ESP Fit Center 7116 is at 6.446599 0.017384 -2.536854 ESP Fit Center 7117 is at 6.161115 0.433596 -2.776808 ESP Fit Center 7118 is at 6.088747 0.844021 -2.776808 ESP Fit Center 7119 is at 5.880369 1.204941 -2.776808 ESP Fit Center 7120 is at 5.561115 1.472827 -2.776808 ESP Fit Center 7121 is at 5.169493 1.615366 -2.776808 ESP Fit Center 7122 is at 4.752738 1.615366 -2.776808 ESP Fit Center 7123 is at 4.361115 1.472827 -2.776808 ESP Fit Center 7124 is at 4.041862 1.204941 -2.776808 ESP Fit Center 7125 is at 3.833484 0.844021 -2.776808 ESP Fit Center 7126 is at 6.088747 0.023172 -2.776808 ESP Fit Center 7127 is at 5.781964 0.433596 -2.953610 ESP Fit Center 7128 is at 5.671991 0.844021 -2.953610 ESP Fit Center 7129 is at 5.371540 1.144472 -2.953610 ESP Fit Center 7130 is at 4.961115 1.254445 -2.953610 ESP Fit Center 7131 is at 4.550691 1.144472 -2.953610 ESP Fit Center 7132 is at 4.250240 0.844021 -2.953610 ESP Fit Center 7133 is at 4.140267 0.433596 -2.953610 ESP Fit Center 7134 is at 5.371540 -0.277279 -2.953610 ESP Fit Center 7135 is at 5.671991 0.023172 -2.953610 ESP Fit Center 7136 is at 5.377871 0.433596 -3.061886 ESP Fit Center 7137 is at 5.169493 0.794517 -3.061886 ESP Fit Center 7138 is at 4.752738 0.794517 -3.061886 ESP Fit Center 7139 is at 4.544360 0.433596 -3.061886 ESP Fit Center 7140 is at 4.752738 0.072675 -3.061886 ESP Fit Center 7141 is at 5.169493 0.072675 -3.061886 ESP Fit Center 7142 is at 4.961115 0.433596 -3.098347 ESP Fit Center 7143 is at -2.636582 2.321334 2.303431 ESP Fit Center 7144 is at -2.955835 2.053449 2.303431 ESP Fit Center 7145 is at -3.164213 1.692528 2.303431 ESP Fit Center 7146 is at -2.141859 2.821198 2.063477 ESP Fit Center 7147 is at -2.553197 2.735721 2.063477 ESP Fit Center 7148 is at -2.926221 2.542435 2.063477 ESP Fit Center 7149 is at -3.233264 2.255677 2.063477 ESP Fit Center 7150 is at -3.451555 1.896713 2.063477 ESP Fit Center 7151 is at -2.143482 3.117500 1.767661 ESP Fit Center 7152 is at -2.563872 3.043374 1.767661 ESP Fit Center 7153 is at -2.955835 2.874297 1.767661 ESP Fit Center 7154 is at -3.298242 2.619385 1.767661 ESP Fit Center 7155 is at -3.572632 2.292380 1.767661 ESP Fit Center 7156 is at -2.557553 3.294214 1.424970 ESP Fit Center 7157 is at -2.951924 3.148156 1.424970 ESP Fit Center 7158 is at -3.308820 2.925700 1.424970 ESP Fit Center 7159 is at -3.613631 2.635956 1.424970 ESP Fit Center 7160 is at -2.357539 3.514411 1.045819 ESP Fit Center 7161 is at -2.774206 3.413329 1.045819 ESP Fit Center 7162 is at -3.164213 3.235218 1.045819 ESP Fit Center 7163 is at -3.513465 2.986517 1.045819 ESP Fit Center 7164 is at -2.562519 3.586384 0.641726 ESP Fit Center 7165 is at -2.965512 3.455443 0.641726 ESP Fit Center 7166 is at -3.338648 3.254650 0.641726 ESP Fit Center 7167 is at -3.669935 2.990457 0.641726 ESP Fit Center 7168 is at -2.453338 3.645643 0.224970 ESP Fit Center 7169 is at -2.857430 3.537366 0.224970 ESP Fit Center 7170 is at -3.236582 3.360565 0.224970 ESP Fit Center 7171 is at -3.579272 3.120611 0.224970 ESP Fit Center 7172 is at -2.562519 3.586384 -0.191785 ESP Fit Center 7173 is at -2.965512 3.455443 -0.191785 ESP Fit Center 7174 is at -3.338648 3.254650 -0.191785 ESP Fit Center 7175 is at -2.357539 3.514411 -0.595878 ESP Fit Center 7176 is at -2.774206 3.413329 -0.595878 ESP Fit Center 7177 is at -3.164213 3.235218 -0.595878 ESP Fit Center 7178 is at -2.557553 3.294214 -0.975030 ESP Fit Center 7179 is at -2.951924 3.148156 -0.975030 ESP Fit Center 7180 is at -2.563872 3.043374 -1.317720 ESP Fit Center 7181 is at -2.955835 2.874297 -1.317720 ESP Fit Center 7182 is at -2.553197 2.735721 -1.613536 ESP Fit Center 7183 is at -2.926221 2.542435 -1.613536 ESP Fit Center 7184 is at -1.020951 -0.412993 3.038280 ESP Fit Center 7185 is at -1.619395 -3.753151 0.759896 ESP Fit Center 7186 is at -1.617449 -3.808871 0.354255 ESP Fit Center 7187 is at -1.202173 -3.765224 0.354255 ESP Fit Center 7188 is at -1.617449 -3.808871 -0.055199 ESP Fit Center 7189 is at -1.202173 -3.765224 -0.055199 ESP Fit Center 7190 is at -0.797014 -3.664207 -0.055199 ESP Fit Center 7191 is at -2.028930 -3.738850 -0.460840 ESP Fit Center 7192 is at -1.619395 -3.753151 -0.460840 ESP Fit Center 7193 is at -1.211855 -3.710317 -0.460840 ESP Fit Center 7194 is at -0.814243 -3.611181 -0.460840 ESP Fit Center 7195 is at -2.235351 -3.597450 -0.855111 ESP Fit Center 7196 is at -1.825143 -3.642585 -0.855111 ESP Fit Center 7197 is at -1.412735 -3.627513 -0.855111 ESP Fit Center 7198 is at -1.006916 -3.552555 -0.855111 ESP Fit Center 7199 is at 2.623427 -3.812314 2.104106 ESP Fit Center 7200 is at 3.040183 -3.812314 2.104106 ESP Fit Center 7201 is at 3.431805 -3.669775 2.104106 ESP Fit Center 7202 is at 3.751058 -3.401890 2.104106 ESP Fit Center 7203 is at 2.315189 -4.084162 1.864152 ESP Fit Center 7204 is at 2.726528 -4.169639 1.864152 ESP Fit Center 7205 is at 3.145674 -4.140968 1.864152 ESP Fit Center 7206 is at 3.541543 -4.000277 1.864152 ESP Fit Center 7207 is at 3.884773 -3.757998 1.864152 ESP Fit Center 7208 is at 1.912551 -4.222738 1.568335 ESP Fit Center 7209 is at 2.304515 -4.391815 1.568335 ESP Fit Center 7210 is at 2.724905 -4.465941 1.568335 ESP Fit Center 7211 is at 3.151058 -4.441120 1.568335 ESP Fit Center 7212 is at 3.560000 -4.318691 1.568335 ESP Fit Center 7213 is at 3.929685 -4.105254 1.568335 ESP Fit Center 7214 is at 1.559566 -4.274141 1.225645 ESP Fit Center 7215 is at 1.916463 -4.496596 1.225645 ESP Fit Center 7216 is at 2.310833 -4.642655 1.225645 ESP Fit Center 7217 is at 2.726532 -4.706338 1.225645 ESP Fit Center 7218 is at 3.146541 -4.685038 1.225645 ESP Fit Center 7219 is at 3.553665 -4.579626 1.225645 ESP Fit Center 7220 is at 3.931236 -4.394419 1.225645 ESP Fit Center 7221 is at 1.354922 -4.334958 0.846494 ESP Fit Center 7222 is at 1.704174 -4.583659 0.846494 ESP Fit Center 7223 is at 2.094181 -4.761769 0.846494 ESP Fit Center 7224 is at 2.510847 -4.862852 0.846494 ESP Fit Center 7225 is at 2.939114 -4.883253 0.846494 ESP Fit Center 7226 is at 3.363503 -4.822235 0.846494 ESP Fit Center 7227 is at 3.768675 -4.682003 0.846494 ESP Fit Center 7228 is at 1.198451 -4.338898 0.442401 ESP Fit Center 7229 is at 1.529738 -4.603091 0.442401 ESP Fit Center 7230 is at 1.902875 -4.803884 0.442401 ESP Fit Center 7231 is at 2.305868 -4.934825 0.442401 ESP Fit Center 7232 is at 2.725765 -4.991703 0.442401 ESP Fit Center 7233 is at 3.149070 -4.972693 0.442401 ESP Fit Center 7234 is at 3.562178 -4.878404 0.442401 ESP Fit Center 7235 is at 3.951812 -4.711866 0.442401 ESP Fit Center 7236 is at 1.289114 -4.469051 0.025645 ESP Fit Center 7237 is at 1.631805 -4.709006 0.025645 ESP Fit Center 7238 is at 2.010956 -4.885807 0.025645 ESP Fit Center 7239 is at 2.415049 -4.994083 0.025645 ESP Fit Center 7240 is at 2.831805 -5.030545 0.025645 ESP Fit Center 7241 is at 3.248560 -4.994083 0.025645 ESP Fit Center 7242 is at 3.652653 -4.885807 0.025645 ESP Fit Center 7243 is at 4.031805 -4.709006 0.025645 ESP Fit Center 7244 is at 1.198451 -4.338898 -0.391110 ESP Fit Center 7245 is at 1.529738 -4.603091 -0.391110 ESP Fit Center 7246 is at 1.902875 -4.803884 -0.391110 ESP Fit Center 7247 is at 2.305868 -4.934825 -0.391110 ESP Fit Center 7248 is at 2.725765 -4.991703 -0.391110 ESP Fit Center 7249 is at 3.149070 -4.972693 -0.391110 ESP Fit Center 7250 is at 3.562178 -4.878404 -0.391110 ESP Fit Center 7251 is at 3.951812 -4.711866 -0.391110 ESP Fit Center 7252 is at 1.354922 -4.334958 -0.795203 ESP Fit Center 7253 is at 1.704174 -4.583659 -0.795203 ESP Fit Center 7254 is at 2.094181 -4.761769 -0.795203 ESP Fit Center 7255 is at 2.510847 -4.862852 -0.795203 ESP Fit Center 7256 is at 2.939114 -4.883253 -0.795203 ESP Fit Center 7257 is at 3.363503 -4.822235 -0.795203 ESP Fit Center 7258 is at 3.768675 -4.682003 -0.795203 ESP Fit Center 7259 is at 4.139985 -4.467627 -0.795203 ESP Fit Center 7260 is at 1.559566 -4.274141 -1.174355 ESP Fit Center 7261 is at 1.916463 -4.496596 -1.174355 ESP Fit Center 7262 is at 2.310833 -4.642655 -1.174355 ESP Fit Center 7263 is at 2.726532 -4.706338 -1.174355 ESP Fit Center 7264 is at 3.146541 -4.685038 -1.174355 ESP Fit Center 7265 is at 3.553665 -4.579626 -1.174355 ESP Fit Center 7266 is at 3.931236 -4.394419 -1.174355 ESP Fit Center 7267 is at 1.912551 -4.222738 -1.517045 ESP Fit Center 7268 is at 2.304515 -4.391815 -1.517045 ESP Fit Center 7269 is at 2.724905 -4.465941 -1.517045 ESP Fit Center 7270 is at 3.151058 -4.441120 -1.517045 ESP Fit Center 7271 is at 3.560000 -4.318691 -1.517045 ESP Fit Center 7272 is at 3.929685 -4.105254 -1.517045 ESP Fit Center 7273 is at 2.315189 -4.084162 -1.812861 ESP Fit Center 7274 is at 2.726528 -4.169639 -1.812861 ESP Fit Center 7275 is at 3.145674 -4.140968 -1.812861 ESP Fit Center 7276 is at 3.541543 -4.000277 -1.812861 ESP Fit Center 7277 is at 3.884773 -3.757998 -1.812861 ESP Fit Center 7278 is at 2.623427 -3.812314 -2.052816 ESP Fit Center 7279 is at 3.040183 -3.812314 -2.052816 ESP Fit Center 7280 is at 3.431805 -3.669775 -2.052816 ESP Fit Center 7281 is at 3.751058 -3.401890 -2.052816 ESP Fit Center 7282 is at 2.431247 4.810201 2.088805 ESP Fit Center 7283 is at 2.039624 4.952740 2.088805 ESP Fit Center 7284 is at 1.622869 4.952740 2.088805 ESP Fit Center 7285 is at 2.884215 4.898424 1.848851 ESP Fit Center 7286 is at 2.540985 5.140702 1.848851 ESP Fit Center 7287 is at 2.145116 5.281394 1.848851 ESP Fit Center 7288 is at 1.725970 5.310064 1.848851 ESP Fit Center 7289 is at 1.314631 5.224587 1.848851 ESP Fit Center 7290 is at 0.941608 5.031302 1.848851 ESP Fit Center 7291 is at 3.474196 4.596091 1.553035 ESP Fit Center 7292 is at 3.239624 4.952740 1.553035 ESP Fit Center 7293 is at 2.929127 5.245679 1.553035 ESP Fit Center 7294 is at 2.559442 5.459117 1.553035 ESP Fit Center 7295 is at 2.150500 5.581546 1.553035 ESP Fit Center 7296 is at 1.724347 5.606366 1.553035 ESP Fit Center 7297 is at 1.303957 5.532240 1.553035 ESP Fit Center 7298 is at 0.911993 5.363164 1.553035 ESP Fit Center 7299 is at 0.569587 5.108252 1.553035 ESP Fit Center 7300 is at 3.741265 4.590624 1.210345 ESP Fit Center 7301 is at 3.537171 4.958329 1.210345 ESP Fit Center 7302 is at 3.263238 5.277424 1.210345 ESP Fit Center 7303 is at 2.930678 5.534844 1.210345 ESP Fit Center 7304 is at 2.553107 5.720051 1.210345 ESP Fit Center 7305 is at 2.145983 5.825463 1.210345 ESP Fit Center 7306 is at 1.725974 5.846764 1.210345 ESP Fit Center 7307 is at 1.310275 5.783081 1.210345 ESP Fit Center 7308 is at 0.915905 5.637022 1.210345 ESP Fit Center 7309 is at 0.559008 5.414567 1.210345 ESP Fit Center 7310 is at 0.254198 5.124823 1.210345 ESP Fit Center 7311 is at 3.924960 4.609167 0.831193 ESP Fit Center 7312 is at 3.728494 4.990257 0.831193 ESP Fit Center 7313 is at 3.463457 5.327279 0.831193 ESP Fit Center 7314 is at 3.139427 5.608053 0.831193 ESP Fit Center 7315 is at 2.768116 5.822429 0.831193 ESP Fit Center 7316 is at 2.362945 5.962660 0.831193 ESP Fit Center 7317 is at 1.938556 6.023678 0.831193 ESP Fit Center 7318 is at 1.510289 6.003277 0.831193 ESP Fit Center 7319 is at 1.093623 5.902195 0.831193 ESP Fit Center 7320 is at 0.703616 5.724085 0.831193 ESP Fit Center 7321 is at 0.354364 5.475384 0.831193 ESP Fit Center 7322 is at 0.058491 5.165081 0.831193 ESP Fit Center 7323 is at 4.044074 4.601458 0.427100 ESP Fit Center 7324 is at 3.860224 4.983227 0.427100 ESP Fit Center 7325 is at 3.611160 5.326034 0.427100 ESP Fit Center 7326 is at 3.304889 5.618859 0.427100 ESP Fit Center 7327 is at 2.951254 5.852292 0.427100 ESP Fit Center 7328 is at 2.561620 6.018829 0.427100 ESP Fit Center 7329 is at 2.148512 6.113118 0.427100 ESP Fit Center 7330 is at 1.725207 6.132129 0.427100 ESP Fit Center 7331 is at 1.305310 6.075250 0.427100 ESP Fit Center 7332 is at 0.902317 5.944310 0.427100 ESP Fit Center 7333 is at 0.529180 5.743516 0.427100 ESP Fit Center 7334 is at 0.197893 5.479324 0.427100 ESP Fit Center 7335 is at 4.086509 4.591819 0.010345 ESP Fit Center 7336 is at 3.909708 4.970970 0.010345 ESP Fit Center 7337 is at 3.669753 5.313661 0.010345 ESP Fit Center 7338 is at 3.373937 5.609477 0.010345 ESP Fit Center 7339 is at 3.031247 5.849431 0.010345 ESP Fit Center 7340 is at 2.652095 6.026233 0.010345 ESP Fit Center 7341 is at 2.248002 6.134509 0.010345 ESP Fit Center 7342 is at 1.831247 6.170970 0.010345 ESP Fit Center 7343 is at 1.414491 6.134509 0.010345 ESP Fit Center 7344 is at 1.010398 6.026233 0.010345 ESP Fit Center 7345 is at 0.631247 5.849431 0.010345 ESP Fit Center 7346 is at 0.288556 5.609477 0.010345 ESP Fit Center 7347 is at -0.007260 5.313661 0.010345 ESP Fit Center 7348 is at 4.044074 4.601458 -0.406411 ESP Fit Center 7349 is at 3.860224 4.983227 -0.406411 ESP Fit Center 7350 is at 3.611160 5.326034 -0.406411 ESP Fit Center 7351 is at 3.304889 5.618859 -0.406411 ESP Fit Center 7352 is at 2.951254 5.852292 -0.406411 ESP Fit Center 7353 is at 2.561620 6.018829 -0.406411 ESP Fit Center 7354 is at 2.148512 6.113118 -0.406411 ESP Fit Center 7355 is at 1.725207 6.132129 -0.406411 ESP Fit Center 7356 is at 1.305310 6.075250 -0.406411 ESP Fit Center 7357 is at 0.902317 5.944310 -0.406411 ESP Fit Center 7358 is at 0.529180 5.743516 -0.406411 ESP Fit Center 7359 is at 0.197893 5.479324 -0.406411 ESP Fit Center 7360 is at 3.924960 4.609167 -0.810504 ESP Fit Center 7361 is at 3.728494 4.990257 -0.810504 ESP Fit Center 7362 is at 3.463457 5.327279 -0.810504 ESP Fit Center 7363 is at 3.139427 5.608053 -0.810504 ESP Fit Center 7364 is at 2.768116 5.822429 -0.810504 ESP Fit Center 7365 is at 2.362945 5.962660 -0.810504 ESP Fit Center 7366 is at 1.938556 6.023678 -0.810504 ESP Fit Center 7367 is at 1.510289 6.003277 -0.810504 ESP Fit Center 7368 is at 1.093623 5.902195 -0.810504 ESP Fit Center 7369 is at 0.703616 5.724085 -0.810504 ESP Fit Center 7370 is at 0.354364 5.475384 -0.810504 ESP Fit Center 7371 is at 0.058491 5.165081 -0.810504 ESP Fit Center 7372 is at 3.741265 4.590624 -1.189655 ESP Fit Center 7373 is at 3.537171 4.958329 -1.189655 ESP Fit Center 7374 is at 3.263238 5.277424 -1.189655 ESP Fit Center 7375 is at 2.930678 5.534844 -1.189655 ESP Fit Center 7376 is at 2.553107 5.720051 -1.189655 ESP Fit Center 7377 is at 2.145983 5.825463 -1.189655 ESP Fit Center 7378 is at 1.725974 5.846764 -1.189655 ESP Fit Center 7379 is at 1.310275 5.783081 -1.189655 ESP Fit Center 7380 is at 0.915905 5.637022 -1.189655 ESP Fit Center 7381 is at 0.559008 5.414567 -1.189655 ESP Fit Center 7382 is at 0.254198 5.124823 -1.189655 ESP Fit Center 7383 is at 3.474196 4.596091 -1.532346 ESP Fit Center 7384 is at 3.239624 4.952740 -1.532346 ESP Fit Center 7385 is at 2.929127 5.245679 -1.532346 ESP Fit Center 7386 is at 2.559442 5.459117 -1.532346 ESP Fit Center 7387 is at 2.150500 5.581546 -1.532346 ESP Fit Center 7388 is at 1.724347 5.606366 -1.532346 ESP Fit Center 7389 is at 1.303957 5.532240 -1.532346 ESP Fit Center 7390 is at 0.911993 5.363164 -1.532346 ESP Fit Center 7391 is at 0.569587 5.108252 -1.532346 ESP Fit Center 7392 is at 3.149351 4.572527 -1.828162 ESP Fit Center 7393 is at 2.884215 4.898424 -1.828162 ESP Fit Center 7394 is at 2.540985 5.140702 -1.828162 ESP Fit Center 7395 is at 2.145116 5.281394 -1.828162 ESP Fit Center 7396 is at 1.725970 5.310064 -1.828162 ESP Fit Center 7397 is at 1.314631 5.224587 -1.828162 ESP Fit Center 7398 is at 0.941608 5.031302 -1.828162 ESP Fit Center 7399 is at 2.431247 4.810201 -2.068116 ESP Fit Center 7400 is at 2.039624 4.952740 -2.068116 ESP Fit Center 7401 is at 1.622869 4.952740 -2.068116 ESP Fit Center 7402 is at 5.021195 -0.156350 3.376688 ESP Fit Center 7403 is at 5.437951 -0.156350 3.340226 ESP Fit Center 7404 is at 5.229573 0.204570 3.340226 ESP Fit Center 7405 is at 4.812817 0.204570 3.340226 ESP Fit Center 7406 is at 4.604439 -0.156350 3.340226 ESP Fit Center 7407 is at 4.812817 -0.517271 3.340226 ESP Fit Center 7408 is at 5.229573 -0.517271 3.340226 ESP Fit Center 7409 is at 5.842043 -0.156350 3.231950 ESP Fit Center 7410 is at 5.732071 0.254074 3.231950 ESP Fit Center 7411 is at 5.431619 0.554525 3.231950 ESP Fit Center 7412 is at 5.021195 0.664498 3.231950 ESP Fit Center 7413 is at 4.610771 0.554525 3.231950 ESP Fit Center 7414 is at 4.310320 0.254074 3.231950 ESP Fit Center 7415 is at 4.200347 -0.156350 3.231950 ESP Fit Center 7416 is at 4.310320 -0.566775 3.231950 ESP Fit Center 7417 is at 4.610771 -0.867226 3.231950 ESP Fit Center 7418 is at 5.021195 -0.977199 3.231950 ESP Fit Center 7419 is at 5.431619 -0.867226 3.231950 ESP Fit Center 7420 is at 5.732071 -0.566775 3.231950 ESP Fit Center 7421 is at 6.221195 -0.156350 3.055149 ESP Fit Center 7422 is at 6.148826 0.254074 3.055149 ESP Fit Center 7423 is at 5.940448 0.614995 3.055149 ESP Fit Center 7424 is at 5.621195 0.882880 3.055149 ESP Fit Center 7425 is at 5.229573 1.025419 3.055149 ESP Fit Center 7426 is at 4.812817 1.025419 3.055149 ESP Fit Center 7427 is at 4.421195 0.882880 3.055149 ESP Fit Center 7428 is at 4.101942 0.614995 3.055149 ESP Fit Center 7429 is at 3.893564 0.254074 3.055149 ESP Fit Center 7430 is at 3.821195 -0.156350 3.055149 ESP Fit Center 7431 is at 3.893564 -0.566775 3.055149 ESP Fit Center 7432 is at 4.101942 -0.927696 3.055149 ESP Fit Center 7433 is at 4.421195 -1.195581 3.055149 ESP Fit Center 7434 is at 4.812817 -1.338120 3.055149 ESP Fit Center 7435 is at 5.229573 -1.338120 3.055149 ESP Fit Center 7436 is at 5.621195 -1.195581 3.055149 ESP Fit Center 7437 is at 5.940448 -0.927696 3.055149 ESP Fit Center 7438 is at 6.148826 -0.566775 3.055149 ESP Fit Center 7439 is at 6.563885 -0.156350 2.815194 ESP Fit Center 7440 is at 6.506678 0.259862 2.815194 ESP Fit Center 7441 is at 6.339300 0.645207 2.815194 ESP Fit Center 7442 is at 6.074163 0.971103 2.815194 ESP Fit Center 7443 is at 5.730933 1.213381 2.815194 ESP Fit Center 7444 is at 5.335065 1.354073 2.815194 ESP Fit Center 7445 is at 4.915918 1.382743 2.815194 ESP Fit Center 7446 is at 4.504580 1.297266 2.815194 ESP Fit Center 7447 is at 4.131556 1.103981 2.815194 ESP Fit Center 7448 is at 3.824513 0.817223 2.815194 ESP Fit Center 7449 is at 4.131556 -1.416682 2.815194 ESP Fit Center 7450 is at 4.504580 -1.609967 2.815194 ESP Fit Center 7451 is at 4.915918 -1.695444 2.815194 ESP Fit Center 7452 is at 5.335065 -1.666774 2.815194 ESP Fit Center 7453 is at 5.730933 -1.526082 2.815194 ESP Fit Center 7454 is at 6.074163 -1.283804 2.815194 ESP Fit Center 7455 is at 6.339300 -0.957908 2.815194 ESP Fit Center 7456 is at 6.506678 -0.572563 2.815194 ESP Fit Center 7457 is at 6.859702 -0.156350 2.519378 ESP Fit Center 7458 is at 6.810145 0.267638 2.519378 ESP Fit Center 7459 is at 6.664145 0.668770 2.519378 ESP Fit Center 7460 is at 6.429573 1.025419 2.519378 ESP Fit Center 7461 is at 6.119075 1.318358 2.519378 ESP Fit Center 7462 is at 5.749390 1.531796 2.519378 ESP Fit Center 7463 is at 5.340448 1.654225 2.519378 ESP Fit Center 7464 is at 4.914295 1.679046 2.519378 ESP Fit Center 7465 is at 4.493905 1.604920 2.519378 ESP Fit Center 7466 is at 5.340448 -1.966926 2.519378 ESP Fit Center 7467 is at 5.749390 -1.844497 2.519378 ESP Fit Center 7468 is at 6.119075 -1.631059 2.519378 ESP Fit Center 7469 is at 6.429573 -1.338120 2.519378 ESP Fit Center 7470 is at 6.664145 -0.981471 2.519378 ESP Fit Center 7471 is at 6.810145 -0.580339 2.519378 ESP Fit Center 7472 is at 7.099656 -0.156350 2.176688 ESP Fit Center 7473 is at 7.057110 0.262041 2.176688 ESP Fit Center 7474 is at 6.931213 0.663303 2.176688 ESP Fit Center 7475 is at 6.727120 1.031008 2.176688 ESP Fit Center 7476 is at 6.453186 1.350103 2.176688 ESP Fit Center 7477 is at 6.120626 1.607523 2.176688 ESP Fit Center 7478 is at 5.743055 1.792731 2.176688 ESP Fit Center 7479 is at 5.335932 1.898142 2.176688 ESP Fit Center 7480 is at 4.915923 1.919443 2.176688 ESP Fit Center 7481 is at 6.453186 -1.662804 2.176688 ESP Fit Center 7482 is at 6.727120 -1.343709 2.176688 ESP Fit Center 7483 is at 6.931213 -0.976004 2.176688 ESP Fit Center 7484 is at 7.057110 -0.574742 2.176688 ESP Fit Center 7485 is at 7.276457 -0.156350 1.797536 ESP Fit Center 7486 is at 7.235702 0.270461 1.797536 ESP Fit Center 7487 is at 7.114908 0.681846 1.797536 ESP Fit Center 7488 is at 6.918442 1.062936 1.797536 ESP Fit Center 7489 is at 6.653405 1.399959 1.797536 ESP Fit Center 7490 is at 6.329376 1.680732 1.797536 ESP Fit Center 7491 is at 5.958065 1.895108 1.797536 ESP Fit Center 7492 is at 5.552893 2.035339 1.797536 ESP Fit Center 7493 is at 5.128505 2.096357 1.797536 ESP Fit Center 7494 is at 6.918442 -1.375637 1.797536 ESP Fit Center 7495 is at 7.114908 -0.994547 1.797536 ESP Fit Center 7496 is at 7.235702 -0.583162 1.797536 ESP Fit Center 7497 is at 7.384734 -0.156350 1.393443 ESP Fit Center 7498 is at 7.346751 0.265676 1.393443 ESP Fit Center 7499 is at 7.234022 0.674137 1.393443 ESP Fit Center 7500 is at 7.050172 1.055907 1.393443 ESP Fit Center 7501 is at 6.801109 1.398713 1.393443 ESP Fit Center 7502 is at 6.494837 1.691538 1.393443 ESP Fit Center 7503 is at 6.141202 1.924971 1.393443 ESP Fit Center 7504 is at 5.751569 2.091508 1.393443 ESP Fit Center 7505 is at 5.338461 2.185798 1.393443 ESP Fit Center 7506 is at 7.346751 -0.578377 1.393443 ESP Fit Center 7507 is at 7.099656 1.043650 0.976688 ESP Fit Center 7508 is at 6.859702 1.386340 0.976688 ESP Fit Center 7509 is at 5.019625 -2.351643 2.568975 ESP Fit Center 7510 is at 5.436380 -2.351643 2.532513 ESP Fit Center 7511 is at 5.228002 -1.990722 2.532513 ESP Fit Center 7512 is at 4.811247 -1.990722 2.532513 ESP Fit Center 7513 is at 4.602869 -2.351643 2.532513 ESP Fit Center 7514 is at 4.811247 -2.712564 2.532513 ESP Fit Center 7515 is at 5.228002 -2.712564 2.532513 ESP Fit Center 7516 is at 5.840473 -2.351643 2.424237 ESP Fit Center 7517 is at 5.730500 -1.941219 2.424237 ESP Fit Center 7518 is at 4.198776 -2.351643 2.424237 ESP Fit Center 7519 is at 4.308749 -2.762067 2.424237 ESP Fit Center 7520 is at 4.609200 -3.062519 2.424237 ESP Fit Center 7521 is at 5.019625 -3.172491 2.424237 ESP Fit Center 7522 is at 5.430049 -3.062519 2.424237 ESP Fit Center 7523 is at 5.730500 -2.762067 2.424237 ESP Fit Center 7524 is at 6.219625 -2.351643 2.247436 ESP Fit Center 7525 is at 6.147256 -1.941219 2.247436 ESP Fit Center 7526 is at 4.100371 -3.122988 2.247436 ESP Fit Center 7527 is at 4.419625 -3.390873 2.247436 ESP Fit Center 7528 is at 4.811247 -3.533412 2.247436 ESP Fit Center 7529 is at 5.228002 -3.533412 2.247436 ESP Fit Center 7530 is at 5.619625 -3.390873 2.247436 ESP Fit Center 7531 is at 5.938878 -3.122988 2.247436 ESP Fit Center 7532 is at 6.147256 -2.762067 2.247436 ESP Fit Center 7533 is at 6.562315 -2.351643 2.007481 ESP Fit Center 7534 is at 4.129985 -3.611975 2.007481 ESP Fit Center 7535 is at 4.503009 -3.805260 2.007481 ESP Fit Center 7536 is at 4.914348 -3.890737 2.007481 ESP Fit Center 7537 is at 5.333494 -3.862066 2.007481 ESP Fit Center 7538 is at 5.729362 -3.721375 2.007481 ESP Fit Center 7539 is at 6.072593 -3.479097 2.007481 ESP Fit Center 7540 is at 6.337729 -3.153200 2.007481 ESP Fit Center 7541 is at 6.505108 -2.767856 2.007481 ESP Fit Center 7542 is at 4.100371 -3.943836 1.711665 ESP Fit Center 7543 is at 4.492335 -4.112913 1.711665 ESP Fit Center 7544 is at 4.912725 -4.187039 1.711665 ESP Fit Center 7545 is at 5.338878 -4.162219 1.711665 ESP Fit Center 7546 is at 5.747820 -4.039789 1.711665 ESP Fit Center 7547 is at 6.117505 -3.826352 1.711665 ESP Fit Center 7548 is at 6.428002 -3.533412 1.711665 ESP Fit Center 7549 is at 6.662574 -3.176763 1.711665 ESP Fit Center 7550 is at 6.808574 -2.775632 1.711665 ESP Fit Center 7551 is at 4.104282 -4.217695 1.368975 ESP Fit Center 7552 is at 4.498653 -4.363754 1.368975 ESP Fit Center 7553 is at 4.914352 -4.427436 1.368975 ESP Fit Center 7554 is at 5.334361 -4.406136 1.368975 ESP Fit Center 7555 is at 5.741485 -4.300724 1.368975 ESP Fit Center 7556 is at 6.119056 -4.115517 1.368975 ESP Fit Center 7557 is at 6.451615 -3.858097 1.368975 ESP Fit Center 7558 is at 6.725549 -3.539002 1.368975 ESP Fit Center 7559 is at 6.929642 -3.171296 1.368975 ESP Fit Center 7560 is at 7.055539 -2.770034 1.368975 ESP Fit Center 7561 is at 4.282000 -4.482868 0.989823 ESP Fit Center 7562 is at 4.698667 -4.583950 0.989823 ESP Fit Center 7563 is at 5.126934 -4.604351 0.989823 ESP Fit Center 7564 is at 5.551323 -4.543333 0.989823 ESP Fit Center 7565 is at 5.956494 -4.403102 0.989823 ESP Fit Center 7566 is at 6.327805 -4.188725 0.989823 ESP Fit Center 7567 is at 6.651835 -3.907952 0.989823 ESP Fit Center 7568 is at 6.916872 -3.570930 0.989823 ESP Fit Center 7569 is at 7.113338 -3.189839 0.989823 ESP Fit Center 7570 is at 4.493688 -4.655923 0.585730 ESP Fit Center 7571 is at 4.913585 -4.712802 0.585730 ESP Fit Center 7572 is at 5.336890 -4.693791 0.585730 ESP Fit Center 7573 is at 5.749998 -4.599502 0.585730 ESP Fit Center 7574 is at 6.139631 -4.432965 0.585730 ESP Fit Center 7575 is at 6.493267 -4.199532 0.585730 ESP Fit Center 7576 is at 6.799538 -3.906707 0.585730 ESP Fit Center 7577 is at 7.048601 -3.563900 0.585730 ESP Fit Center 7578 is at 4.198776 -4.606905 0.168975 ESP Fit Center 7579 is at 4.602869 -4.715182 0.168975 ESP Fit Center 7580 is at 5.019625 -4.751643 0.168975 ESP Fit Center 7581 is at 5.436380 -4.715182 0.168975 ESP Fit Center 7582 is at 5.840473 -4.606905 0.168975 ESP Fit Center 7583 is at 6.219625 -4.430104 0.168975 ESP Fit Center 7584 is at 6.562315 -4.190150 0.168975 ESP Fit Center 7585 is at 6.858131 -3.894333 0.168975 ESP Fit Center 7586 is at 4.493688 -4.655923 -0.247781 ESP Fit Center 7587 is at 4.913585 -4.712802 -0.247781 ESP Fit Center 7588 is at 5.336890 -4.693791 -0.247781 ESP Fit Center 7589 is at 5.749998 -4.599502 -0.247781 ESP Fit Center 7590 is at 6.139631 -4.432965 -0.247781 ESP Fit Center 7591 is at 6.493267 -4.199532 -0.247781 ESP Fit Center 7592 is at 4.282000 -4.482868 -0.651874 ESP Fit Center 7593 is at 4.698667 -4.583950 -0.651874 ESP Fit Center 7594 is at 5.126934 -4.604351 -0.651874 ESP Fit Center 7595 is at 5.551323 -4.543333 -0.651874 ESP Fit Center 7596 is at 5.956494 -4.403102 -0.651874 ESP Fit Center 7597 is at 4.498653 -4.363754 -1.031025 ESP Fit Center 7598 is at 4.914352 -4.427436 -1.031025 ESP Fit Center 7599 is at 5.334361 -4.406136 -1.031025 ESP Fit Center 7600 is at -3.702629 -2.489698 3.188810 ESP Fit Center 7601 is at -3.287008 -2.576065 3.188810 ESP Fit Center 7602 is at -2.863497 -2.547096 3.188810 ESP Fit Center 7603 is at -2.463507 -2.404940 3.188810 ESP Fit Center 7604 is at -2.116704 -2.160139 3.188810 ESP Fit Center 7605 is at -1.848807 -1.830849 3.188810 ESP Fit Center 7606 is at -4.802891 -1.997026 2.952686 ESP Fit Center 7607 is at -4.555136 -2.322944 2.952686 ESP Fit Center 7608 is at -4.243110 -2.587981 2.952686 ESP Fit Center 7609 is at -3.881404 -2.779745 2.952686 ESP Fit Center 7610 is at -3.486931 -2.889270 2.952686 ESP Fit Center 7611 is at -3.078135 -2.911434 2.952686 ESP Fit Center 7612 is at -2.674133 -2.845201 2.952686 ESP Fit Center 7613 is at -2.293814 -2.693668 2.952686 ESP Fit Center 7614 is at -1.954962 -2.463921 2.952686 ESP Fit Center 7615 is at -4.904062 -2.376265 2.673212 ESP Fit Center 7616 is at -4.616422 -2.677934 2.673212 ESP Fit Center 7617 is at -2.663731 -3.151652 2.673212 ESP Fit Center 7618 is at -2.269834 -3.015322 2.673212 ESP Fit Center 7619 is at -1.908855 -2.806911 2.673212 ESP Fit Center 7620 is at -4.950084 -2.716827 2.355593 ESP Fit Center 7621 is at -2.266797 -3.295119 2.355593 ESP Fit Center 7622 is at -1.895605 -3.107968 2.355593 ESP Fit Center 7623 is at -4.072597 1.601470 2.034888 ESP Fit Center 7624 is at -2.903317 1.496947 -2.339906 ESP Fit Center 7625 is at -4.892195 1.782904 -2.339906 ESP Fit Center 7626 is at -2.667882 0.856737 -2.619380 ESP Fit Center 7627 is at -2.949423 1.153956 -2.619380 ESP Fit Center 7628 is at -3.288276 1.383704 -2.619380 ESP Fit Center 7629 is at -3.668595 1.535237 -2.619380 ESP Fit Center 7630 is at -4.072597 1.601470 -2.619380 ESP Fit Center 7631 is at -4.481392 1.579306 -2.619380 ESP Fit Center 7632 is at -4.875866 1.469781 -2.619380 ESP Fit Center 7633 is at -3.457969 1.094975 -2.855505 ESP Fit Center 7634 is at -3.857959 1.237132 -2.855505 ESP Fit Center 7635 is at -4.281469 1.266101 -2.855505 ESP Fit Center 7636 is at -4.697091 1.179734 -2.855505 ESP Fit Center 7637 is at -6.494733 -1.802667 2.796644 ESP Fit Center 7638 is at -6.117826 -1.997964 2.796644 ESP Fit Center 7639 is at -5.702205 -2.084332 2.796644 ESP Fit Center 7640 is at -5.278694 -2.055363 2.796644 ESP Fit Center 7641 is at -7.218089 -1.505293 2.560520 ESP Fit Center 7642 is at -6.970333 -1.831210 2.560520 ESP Fit Center 7643 is at -6.658307 -2.096247 2.560520 ESP Fit Center 7644 is at -6.296601 -2.288012 2.560520 ESP Fit Center 7645 is at -5.902128 -2.397536 2.560520 ESP Fit Center 7646 is at -5.493333 -2.419701 2.560520 ESP Fit Center 7647 is at -5.089330 -2.353468 2.560520 ESP Fit Center 7648 is at -7.778412 -0.737625 2.281045 ESP Fit Center 7649 is at -7.699528 -1.146914 2.281045 ESP Fit Center 7650 is at -7.544611 -1.533879 2.281045 ESP Fit Center 7651 is at -7.319260 -1.884532 2.281045 ESP Fit Center 7652 is at -7.031619 -2.186200 2.281045 ESP Fit Center 7653 is at -5.078929 -2.659918 2.281045 ESP Fit Center 7654 is at -7.967658 0.088362 1.963427 ESP Fit Center 7655 is at -8.037912 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-3.068605 ESP Fit Center 8543 is at -8.185159 -0.825405 -3.068605 ESP Fit Center 8544 is at -7.993578 -1.206874 -3.068605 ESP Fit Center 8545 is at -7.719188 -1.533880 -3.068605 ESP Fit Center 8546 is at -7.376781 -1.788792 -3.068605 ESP Fit Center 8547 is at -6.984817 -1.957868 -3.068605 ESP Fit Center 8548 is at -6.564427 -2.031995 -3.068605 ESP Fit Center 8549 is at -6.138274 -2.007174 -3.068605 ESP Fit Center 8550 is at -5.729333 -1.884745 -3.068605 ESP Fit Center 8551 is at -4.972045 0.219614 -3.364422 ESP Fit Center 8552 is at -5.139423 0.604959 -3.364422 ESP Fit Center 8553 is at -5.404560 0.930855 -3.364422 ESP Fit Center 8554 is at -5.747790 1.173134 -3.364422 ESP Fit Center 8555 is at -6.143658 1.313825 -3.364422 ESP Fit Center 8556 is at -6.562805 1.342496 -3.364422 ESP Fit Center 8557 is at -6.974143 1.257018 -3.364422 ESP Fit Center 8558 is at -7.347167 1.063733 -3.364422 ESP Fit Center 8559 is at -7.654210 0.776975 -3.364422 ESP Fit Center 8560 is at -7.872501 0.418011 -3.364422 ESP Fit Center 8561 is at -7.985849 0.013465 -3.364422 ESP Fit Center 8562 is at -7.985849 -0.406661 -3.364422 ESP Fit Center 8563 is at -7.872501 -0.811208 -3.364422 ESP Fit Center 8564 is at -7.654210 -1.170172 -3.364422 ESP Fit Center 8565 is at -7.347167 -1.456930 -3.364422 ESP Fit Center 8566 is at -6.974143 -1.650215 -3.364422 ESP Fit Center 8567 is at -6.562805 -1.735692 -3.364422 ESP Fit Center 8568 is at -6.143658 -1.707022 -3.364422 ESP Fit Center 8569 is at -5.747790 -1.566330 -3.364422 ESP Fit Center 8570 is at -5.404560 -1.324052 -3.364422 ESP Fit Center 8571 is at -5.257528 -0.196598 -3.604376 ESP Fit Center 8572 is at -5.329897 0.213826 -3.604376 ESP Fit Center 8573 is at -5.538274 0.574747 -3.604376 ESP Fit Center 8574 is at -5.857528 0.842632 -3.604376 ESP Fit Center 8575 is at -6.249150 0.985171 -3.604376 ESP Fit Center 8576 is at -6.665906 0.985171 -3.604376 ESP Fit Center 8577 is at -7.057528 0.842632 -3.604376 ESP Fit Center 8578 is at -7.376781 0.574747 -3.604376 ESP Fit Center 8579 is at -7.585159 0.213826 -3.604376 ESP Fit Center 8580 is at -7.657528 -0.196598 -3.604376 ESP Fit Center 8581 is at -7.585159 -0.607023 -3.604376 ESP Fit Center 8582 is at -7.376781 -0.967943 -3.604376 ESP Fit Center 8583 is at -7.057528 -1.235829 -3.604376 ESP Fit Center 8584 is at -6.665906 -1.378368 -3.604376 ESP Fit Center 8585 is at -6.249150 -1.378368 -3.604376 ESP Fit Center 8586 is at -5.857528 -1.235829 -3.604376 ESP Fit Center 8587 is at -5.538274 -0.967943 -3.604376 ESP Fit Center 8588 is at -5.329897 -0.607023 -3.604376 ESP Fit Center 8589 is at -5.636679 -0.196598 -3.781177 ESP Fit Center 8590 is at -5.746652 0.213826 -3.781177 ESP Fit Center 8591 is at -6.047104 0.514277 -3.781177 ESP Fit Center 8592 is at -6.457528 0.624250 -3.781177 ESP Fit Center 8593 is at -6.867952 0.514277 -3.781177 ESP Fit Center 8594 is at -7.168403 0.213826 -3.781177 ESP Fit Center 8595 is at -7.278376 -0.196598 -3.781177 ESP Fit Center 8596 is at -7.168403 -0.607023 -3.781177 ESP Fit Center 8597 is at -6.867952 -0.907474 -3.781177 ESP Fit Center 8598 is at -6.457528 -1.017447 -3.781177 ESP Fit Center 8599 is at -6.047104 -0.907474 -3.781177 ESP Fit Center 8600 is at -5.746652 -0.607023 -3.781177 ESP Fit Center 8601 is at -6.040772 -0.196598 -3.889454 ESP Fit Center 8602 is at -6.249150 0.164323 -3.889454 ESP Fit Center 8603 is at -6.665906 0.164323 -3.889454 ESP Fit Center 8604 is at -6.874283 -0.196598 -3.889454 ESP Fit Center 8605 is at -6.665906 -0.557519 -3.889454 ESP Fit Center 8606 is at -6.249150 -0.557519 -3.889454 ESP Fit Center 8607 is at -6.457528 -0.196598 -3.925915 Entering OneElI... OneElI was handed 2147309747 working-precision words. Calculate electrostatic properties NBasis = 285 MinDer = 0 MaxDer = 0 NGrid = 8607 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 22.27 Shift= 12.346215 4.971009 2.883561 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.28D+01 NSMCal= 4851 NSMKep= 2178 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 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs PRISM was handed 178741912 working-precision words and 2178 shell-pairs IPart= 11 NShTot= 1394334 NBatch= 1327 AvBLen= 1050.7 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 10 NShTot= 1411548 NBatch= 1344 AvBLen= 1050.3 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 8 NShTot= 1471797 NBatch= 1404 AvBLen= 1048.3 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 9 NShTot= 1454583 NBatch= 1392 AvBLen= 1045.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 7 NShTot= 1489011 NBatch= 1416 AvBLen= 1051.6 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 6 NShTot= 1532046 NBatch= 1474 AvBLen= 1039.4 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 5 NShTot= 1566474 NBatch= 1518 AvBLen= 1031.9 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 4 NShTot= 1643937 NBatch= 1636 AvBLen= 1004.9 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 3 NShTot= 1661151 NBatch= 1663 AvBLen= 998.9 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 2 NShTot= 1686972 NBatch= 1688 AvBLen= 999.4 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 1 NShTot= 1712793 NBatch= 1716 AvBLen= 998.1 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 0 NShTot= 1721400 NBatch= 1725 AvBLen= 997.9 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 8575 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00204 RRMS= 0.12385: ESP charges: 1 1 C 0.343735 2 O -0.677542 3 N -0.743117 4 C 0.810325 5 C -0.035745 6 N -0.566669 7 C 0.153041 8 N -0.224585 9 C 0.595232 10 N -0.898126 11 C 0.769154 12 N -0.943554 13 H 0.115043 14 H 0.422274 15 C 0.164592 16 H 0.168265 17 H 0.052482 18 H 0.007158 19 H 0.427201 20 C -0.252528 21 C 0.056375 22 C 0.343204 23 O -0.718613 24 H 0.036085 25 H 0.065857 26 H 0.060401 27 H 0.069957 28 H -0.012434 29 H 0.011580 30 H -0.039936 31 H 0.031196 32 H 0.409692 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.465936 2 O -0.250341 3 N -0.320843 4 C 0.810325 5 C -0.035745 6 N -0.566669 7 C 0.321306 8 N -0.224585 9 C 0.595232 10 N -0.898126 11 C 0.821636 12 N -0.943554 15 C 0.266533 20 C -0.122170 21 C 0.055521 22 C 0.334464 23 O -0.308921 Charge= 0.00000 Dipole= 1.8657 -3.0709 1.0373 Tot= 3.7399 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.601689 2 Atom -22.270985 3 Atom -18.322019 4 Atom -14.618457 5 Atom -14.707936 6 Atom -18.347153 7 Atom -14.638833 8 Atom -18.267154 9 Atom -14.653429 10 Atom -18.342647 11 Atom -14.636874 12 Atom -18.363906 13 Atom -1.080577 14 Atom -1.027854 15 Atom -14.697150 16 Atom -1.044491 17 Atom -1.079482 18 Atom -1.095626 19 Atom -0.954176 20 Atom -14.720845 21 Atom -14.726680 22 Atom -14.673264 23 Atom -22.314808 24 Atom -1.137579 25 Atom -1.133107 26 Atom -1.114869 27 Atom -1.118568 28 Atom -1.118156 29 Atom -1.115951 30 Atom -1.123500 31 Atom -1.115034 32 Atom -0.995816 33 Fit 0.051539 34 Fit 0.001542 35 Fit 0.006019 36 Fit 0.004987 37 Fit 0.012372 38 Fit 0.016593 39 Fit 0.018591 40 Fit 0.018834 41 Fit -0.001738 42 Fit 0.008515 43 Fit 0.014693 44 Fit 0.006117 45 Fit -0.002591 46 Fit 0.003038 47 Fit -0.005685 48 Fit 0.001605 49 Fit 0.027214 50 Fit 0.013045 51 Fit 0.014152 52 Fit 0.000334 53 Fit 0.001076 54 Fit 0.006288 55 Fit -0.010400 56 Fit -0.009430 57 Fit -0.002541 58 Fit 0.004433 59 Fit -0.005718 60 Fit -0.018968 61 Fit -0.017820 62 Fit -0.011772 63 Fit 0.004057 64 Fit -0.007706 65 Fit -0.015488 66 Fit -0.025413 67 Fit -0.023897 68 Fit -0.017892 69 Fit -0.007155 70 Fit 0.005917 71 Fit -0.006543 72 Fit -0.016270 73 Fit -0.022730 74 Fit -0.029941 75 Fit -0.028009 76 Fit -0.021928 77 Fit -0.011535 78 Fit 0.006945 79 Fit -0.004436 80 Fit -0.014577 81 Fit -0.022675 82 Fit -0.028006 83 Fit -0.032864 84 Fit -0.030473 85 Fit -0.024236 86 Fit -0.014090 87 Fit 0.022465 88 Fit 0.011954 89 Fit 0.004825 90 Fit -0.003628 91 Fit -0.012448 92 Fit -0.020664 93 Fit -0.027351 94 Fit -0.031655 95 Fit -0.034531 96 Fit -0.031479 97 Fit -0.024587 98 Fit -0.013972 99 Fit 0.002241 100 Fit 0.001882 101 Fit 0.000944 102 Fit -0.001273 103 Fit -0.005273 104 Fit -0.010976 105 Fit -0.017729 106 Fit -0.024545 107 Fit -0.030310 108 Fit -0.033942 109 Fit -0.035269 110 Fit -0.031731 111 Fit -0.024685 112 Fit -0.014630 113 Fit -0.010723 114 Fit -0.012242 115 Fit -0.012857 116 Fit -0.013060 117 Fit -0.013664 118 Fit -0.015377 119 Fit -0.018574 120 Fit -0.023074 121 Fit -0.028129 122 Fit -0.032628 123 Fit -0.035357 124 Fit -0.035325 125 Fit -0.031019 126 Fit -0.023356 127 Fit -0.013976 128 Fit -0.010996 129 Fit -0.016998 130 Fit -0.020685 131 Fit -0.022478 132 Fit -0.023376 133 Fit -0.024530 134 Fit -0.026771 135 Fit -0.030134 136 Fit -0.033702 137 Fit -0.035941 138 Fit -0.034825 139 Fit -0.030033 140 Fit -0.022942 141 Fit -0.017316 142 Fit -0.016567 143 Fit -0.020324 144 Fit -0.024998 145 Fit -0.028120 146 Fit -0.029962 147 Fit -0.031819 148 Fit -0.034177 149 Fit -0.035860 150 Fit -0.033752 151 Fit -0.028556 152 Fit -0.025935 153 Fit -0.029140 154 Fit -0.032580 155 Fit -0.034658 156 Fit -0.031946 157 Fit -0.016301 158 Fit -0.016697 159 Fit -0.018565 160 Fit -0.015962 161 Fit -0.012140 162 Fit -0.011757 163 Fit -0.014169 164 Fit -0.012931 165 Fit -0.016237 166 Fit -0.019510 167 Fit -0.017973 168 Fit -0.012727 169 Fit -0.007804 170 Fit -0.004489 171 Fit -0.010014 172 Fit -0.011689 173 Fit -0.019350 174 Fit -0.011806 175 Fit -0.003858 176 Fit 0.001344 177 Fit -0.005827 178 Fit -0.024100 179 Fit -0.012720 180 Fit -0.023245 181 Fit -0.022010 182 Fit -0.011789 183 Fit -0.025409 184 Fit -0.020373 185 Fit -0.014475 186 Fit -0.010381 187 Fit -0.007992 188 Fit -0.005253 189 Fit -0.005616 190 Fit -0.021606 191 Fit -0.023146 192 Fit -0.020251 193 Fit -0.016548 194 Fit -0.013314 195 Fit -0.010014 196 Fit -0.010563 197 Fit -0.017065 198 Fit -0.020930 199 Fit -0.020995 200 Fit -0.017576 201 Fit -0.014669 202 Fit -0.014932 203 Fit -0.019028 204 Fit -0.008650 205 Fit -0.006619 206 Fit -0.011281 207 Fit -0.013851 208 Fit -0.012509 209 Fit -0.008193 210 Fit -0.005534 211 Fit -0.005158 212 Fit -0.008621 213 Fit -0.020768 214 Fit -0.018669 215 Fit -0.008965 216 Fit -0.004911 217 Fit -0.004700 218 Fit -0.004039 219 Fit -0.004380 220 Fit -0.024757 221 Fit -0.005979 222 Fit -0.006856 223 Fit -0.009410 224 Fit -0.022430 225 Fit -0.019498 226 Fit -0.017786 227 Fit -0.013783 228 Fit -0.008454 229 Fit -0.006854 230 Fit -0.008391 231 Fit -0.012563 232 Fit -0.014910 233 Fit -0.012517 234 Fit -0.008642 235 Fit -0.007445 236 Fit -0.009810 237 Fit -0.007720 238 Fit -0.005664 239 Fit -0.006377 240 Fit -0.006631 241 Fit -0.007427 242 Fit -0.009466 243 Fit -0.007804 244 Fit -0.004385 245 Fit -0.004871 246 Fit -0.005042 247 Fit -0.008305 248 Fit -0.012562 249 Fit -0.001885 250 Fit -0.001779 251 Fit -0.006851 252 Fit -0.003308 253 Fit -0.006966 254 Fit -0.013341 255 Fit -0.007547 256 Fit -0.007518 257 Fit -0.009159 258 Fit -0.013208 259 Fit -0.017516 260 Fit -0.011513 261 Fit -0.006401 262 Fit -0.009638 263 Fit -0.009855 264 Fit -0.010225 265 Fit -0.011518 266 Fit -0.013868 267 Fit -0.012088 268 Fit -0.011729 269 Fit -0.014743 270 Fit -0.009602 271 Fit -0.010935 272 Fit -0.014468 273 Fit -0.017415 274 Fit -0.018081 275 Fit -0.013582 276 Fit -0.002779 277 Fit -0.006620 278 Fit -0.012885 279 Fit -0.014585 280 Fit -0.017163 281 Fit -0.020419 282 Fit -0.020977 283 Fit -0.016868 284 Fit -0.010193 285 Fit -0.009685 286 Fit -0.020772 287 Fit -0.023835 288 Fit -0.021158 289 Fit -0.014083 290 Fit -0.025818 291 Fit -0.025032 292 Fit -0.018722 293 Fit -0.008720 294 Fit -0.028940 295 Fit -0.025537 296 Fit -0.016897 297 Fit -0.004241 298 Fit -0.031747 299 Fit -0.027467 300 Fit -0.017926 301 Fit -0.003701 302 Fit -0.034825 303 Fit -0.031440 304 Fit -0.022860 305 Fit -0.009382 306 Fit -0.037157 307 Fit -0.036174 308 Fit -0.030344 309 Fit -0.019912 310 Fit -0.004567 311 Fit -0.038412 312 Fit -0.038100 313 Fit -0.033369 314 Fit -0.024249 315 Fit -0.010560 316 Fit -0.038582 317 Fit -0.036745 318 Fit -0.030685 319 Fit -0.020471 320 Fit -0.006042 321 Fit -0.036865 322 Fit -0.035520 323 Fit -0.029983 324 Fit -0.020616 325 Fit -0.033448 326 Fit -0.034271 327 Fit -0.030798 328 Fit -0.023578 329 Fit -0.013626 330 Fit -0.017049 331 Fit -0.021809 332 Fit -0.027143 333 Fit -0.030990 334 Fit -0.031106 335 Fit -0.027030 336 Fit -0.019827 337 Fit -0.008440 338 Fit -0.010952 339 Fit -0.021043 340 Fit -0.025068 341 Fit -0.028064 342 Fit -0.027517 343 Fit -0.023057 344 Fit -0.016834 345 Fit -0.015771 346 Fit -0.016200 347 Fit -0.019877 348 Fit -0.023684 349 Fit -0.024356 350 Fit -0.019925 351 Fit -0.020614 352 Fit 0.009171 353 Fit 0.017871 354 Fit 0.011390 355 Fit 0.003616 356 Fit -0.000495 357 Fit 0.006573 358 Fit 0.016299 359 Fit 0.026964 360 Fit 0.019796 361 Fit 0.007125 362 Fit 0.000288 363 Fit -0.006791 364 Fit 0.004401 365 Fit 0.015891 366 Fit 0.024602 367 Fit 0.028853 368 Fit 0.038341 369 Fit -0.001602 370 Fit 0.012114 371 Fit 0.023725 372 Fit 0.032891 373 Fit 0.039371 374 Fit 0.041850 375 Fit 0.007994 376 Fit 0.057083 377 Fit 0.059100 378 Fit -0.006324 379 Fit -0.012529 380 Fit 0.001117 381 Fit 0.004497 382 Fit -0.005094 383 Fit -0.008297 384 Fit 0.002183 385 Fit 0.008940 386 Fit 0.010556 387 Fit 0.006416 388 Fit -0.001202 389 Fit -0.001885 390 Fit -0.006728 391 Fit -0.013260 392 Fit -0.004948 393 Fit 0.001938 394 Fit 0.004003 395 Fit 0.001368 396 Fit -0.001659 397 Fit -0.003493 398 Fit -0.006213 399 Fit -0.008969 400 Fit -0.004621 401 Fit -0.000497 402 Fit -0.003941 403 Fit 0.013040 404 Fit 0.019904 405 Fit 0.014523 406 Fit 0.009548 407 Fit 0.008834 408 Fit 0.013039 409 Fit 0.019006 410 Fit 0.017182 411 Fit 0.011193 412 Fit 0.006436 413 Fit 0.028017 414 Fit 0.040118 415 Fit -0.008591 416 Fit 0.005713 417 Fit 0.002121 418 Fit -0.003385 419 Fit -0.003734 420 Fit -0.003682 421 Fit -0.006021 422 Fit -0.003703 423 Fit -0.001096 424 Fit 0.000041 425 Fit -0.002320 426 Fit -0.004171 427 Fit -0.004720 428 Fit -0.004486 429 Fit -0.003594 430 Fit 0.001404 431 Fit 0.004874 432 Fit 0.000374 433 Fit -0.001609 434 Fit -0.002096 435 Fit 0.000830 436 Fit 0.004986 437 Fit 0.008849 438 Fit 0.002490 439 Fit -0.003118 440 Fit -0.003176 441 Fit 0.005300 442 Fit 0.005468 443 Fit 0.011253 444 Fit 0.001247 445 Fit -0.003985 446 Fit 0.001900 447 Fit -0.002789 448 Fit -0.006809 449 Fit -0.006456 450 Fit -0.005350 451 Fit -0.002714 452 Fit -0.001508 453 Fit -0.004581 454 Fit -0.005737 455 Fit -0.006110 456 Fit -0.004570 457 Fit -0.002215 458 Fit -0.003826 459 Fit -0.012265 460 Fit -0.014489 461 Fit -0.016118 462 Fit -0.012615 463 Fit -0.009557 464 Fit -0.007644 465 Fit -0.008989 466 Fit -0.016321 467 Fit -0.020268 468 Fit -0.018864 469 Fit -0.014003 470 Fit -0.004576 471 Fit -0.002770 472 Fit -0.008891 473 Fit -0.017762 474 Fit -0.023528 475 Fit -0.023841 476 Fit -0.019334 477 Fit 0.001653 478 Fit -0.008050 479 Fit -0.018764 480 Fit -0.026163 481 Fit -0.028180 482 Fit -0.025060 483 Fit -0.017799 484 Fit 0.006975 485 Fit -0.006791 486 Fit -0.019288 487 Fit -0.028274 488 Fit -0.031656 489 Fit -0.029705 490 Fit -0.023004 491 Fit -0.012336 492 Fit -0.004661 493 Fit -0.019225 494 Fit -0.029680 495 Fit -0.034210 496 Fit -0.033231 497 Fit -0.027188 498 Fit -0.016492 499 Fit -0.018233 500 Fit -0.030152 501 Fit -0.035678 502 Fit -0.035496 503 Fit -0.030080 504 Fit -0.019721 505 Fit -0.029609 506 Fit -0.035994 507 Fit -0.036414 508 Fit -0.031531 509 Fit -0.021681 510 Fit -0.028777 511 Fit -0.035529 512 Fit -0.035826 513 Fit -0.030609 514 Fit -0.020348 515 Fit -0.028108 516 Fit -0.034353 517 Fit -0.034059 518 Fit -0.028300 519 Fit -0.017758 520 Fit -0.027791 521 Fit -0.032566 522 Fit -0.031193 523 Fit -0.024735 524 Fit -0.014246 525 Fit -0.018439 526 Fit -0.027268 527 Fit -0.030039 528 Fit -0.027236 529 Fit -0.020134 530 Fit -0.019888 531 Fit -0.025967 532 Fit -0.026505 533 Fit -0.022101 534 Fit -0.014968 535 Fit -0.002352 536 Fit -0.010475 537 Fit -0.019768 538 Fit -0.023518 539 Fit -0.022063 540 Fit -0.017272 541 Fit -0.009827 542 Fit -0.008531 543 Fit -0.007696 544 Fit -0.013004 545 Fit -0.018454 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18:47:43 2024, MaxMem= 2147483648 cpu: 4.1 elap: 0.3 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 0.010483660 -0.022969245 0.019487396 2 8 -0.021014479 0.023643595 0.016503378 3 7 0.045251147 -0.035304919 0.020081135 4 6 -0.039809086 -0.008740885 -0.000945553 5 6 -0.106813473 -0.000297756 -0.012639654 6 7 0.005144423 0.009242743 -0.002273247 7 6 0.024655654 0.048391597 -0.010214243 8 7 -0.010674637 -0.027943131 0.000203184 9 6 0.066457716 0.030526875 -0.000892740 10 7 0.021853114 -0.028845507 0.010805542 11 6 -0.103446561 -0.022817951 -0.005421855 12 7 0.078488870 0.029106008 0.000748000 13 1 -0.013079814 -0.012131084 0.005998925 14 1 0.009235735 0.002466571 -0.000586750 15 6 -0.010465249 -0.006997495 0.005204903 16 1 0.001874798 -0.005658946 0.000230533 17 1 0.001351951 0.009847569 -0.002616617 18 1 -0.000256762 -0.003237604 -0.010192390 19 1 0.034923954 0.011474340 -0.022735141 20 6 0.016518648 -0.003606660 -0.008592138 21 6 -0.008578122 0.000129334 0.016123071 22 6 0.007595011 -0.001690239 -0.023382264 23 8 -0.004598571 -0.020143804 -0.013968684 24 1 -0.003291537 0.002146093 0.009749358 25 1 -0.002534733 0.006804641 -0.013303680 26 1 0.008977863 0.004958085 0.003462146 27 1 -0.002501677 -0.006774785 -0.004577522 28 1 -0.010681828 -0.004535439 -0.005560620 29 1 0.003049085 0.006311932 0.005310468 30 1 0.005476900 0.007223986 0.003583869 31 1 -0.004749488 -0.001951374 -0.014944113 32 1 0.001157487 0.021373457 0.035355305 ------------------------------------------------------------------- Cartesian Forces: Max 0.106813473 RMS 0.024114299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061964827 RMS 0.013599165 Search for a local minimum. Step number 1 out of a maximum of 176 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 0.00256 0.00319 0.01005 0.01167 Eigenvalues --- 0.01206 0.01248 0.01334 0.01416 0.01633 Eigenvalues --- 0.01650 0.01844 0.02035 0.02105 0.02202 Eigenvalues --- 0.02263 0.02357 0.02506 0.02784 0.03670 Eigenvalues --- 0.03962 0.04260 0.04857 0.04955 0.05190 Eigenvalues --- 0.05443 0.05886 0.06374 0.07549 0.07738 Eigenvalues --- 0.07952 0.09361 0.11238 0.11555 0.11608 Eigenvalues --- 0.11932 0.12784 0.13711 0.14067 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21932 Eigenvalues --- 0.21990 0.21991 0.22001 0.22071 0.22089 Eigenvalues --- 0.23226 0.23651 0.24997 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.27836 0.28651 0.29077 Eigenvalues --- 0.33692 0.33715 0.33717 0.33725 0.33742 Eigenvalues --- 0.33742 0.33823 0.33864 0.33925 0.33927 Eigenvalues --- 0.36227 0.37990 0.38102 0.38327 0.38416 Eigenvalues --- 0.39691 0.40042 0.40488 0.41422 0.42333 Eigenvalues --- 0.43708 0.48218 0.49453 0.49544 0.49917 Eigenvalues --- 0.51492 0.57813 0.69324 0.69811 0.72231 RFO step: Lambda=-7.33666681D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.09540873 RMS(Int)= 0.00147424 Iteration 2 RMS(Cart)= 0.00380980 RMS(Int)= 0.00016740 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00016740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 -0.03685 0.00000 -0.05436 -0.05436 2.65459 R2 2.71496 0.01293 0.00000 0.01925 0.01925 2.73421 R3 2.07768 -0.01650 0.00000 -0.02834 -0.02834 2.04934 R4 2.07814 -0.01040 0.00000 -0.01787 -0.01787 2.06027 R5 1.87028 -0.04283 0.00000 -0.05313 -0.05313 1.81715 R6 2.68501 -0.05881 0.00000 -0.08355 -0.08355 2.60146 R7 1.87121 0.00170 0.00000 0.00211 0.00211 1.87332 R8 2.74379 0.00163 0.00000 0.00255 0.00255 2.74633 R9 2.75231 -0.02183 0.00000 -0.02948 -0.02977 2.72253 R10 2.41509 0.02206 0.00000 0.01853 0.01844 2.43353 R11 2.68268 -0.03073 0.00000 -0.04115 -0.04125 2.64143 R12 2.46820 0.06099 0.00000 0.06774 0.06728 2.53548 R13 2.42466 0.00243 0.00000 -0.00173 -0.00151 2.42315 R14 2.64624 -0.01651 0.00000 -0.02773 -0.02749 2.61875 R15 2.00592 0.00464 0.00000 0.00716 0.00716 2.01308 R16 2.55520 -0.00076 0.00000 0.00113 0.00106 2.55625 R17 2.60108 -0.03183 0.00000 -0.03845 -0.03836 2.56272 R18 2.42008 0.00158 0.00000 -0.00134 -0.00104 2.41904 R19 2.72758 -0.06196 0.00000 -0.09976 -0.09955 2.62803 R20 2.00464 0.00758 0.00000 0.01169 0.01169 2.01633 R21 2.92499 -0.00933 0.00000 -0.01873 -0.01873 2.90627 R22 2.07852 -0.00904 0.00000 -0.01554 -0.01554 2.06298 R23 2.07454 -0.01491 0.00000 -0.02550 -0.02550 2.04904 R24 2.90737 0.00288 0.00000 0.00565 0.00565 2.91302 R25 2.07768 -0.00990 0.00000 -0.01700 -0.01700 2.06068 R26 2.07457 -0.00774 0.00000 -0.01324 -0.01324 2.06133 R27 2.89842 -0.00263 0.00000 -0.00509 -0.00509 2.89333 R28 2.07561 -0.01075 0.00000 -0.01841 -0.01841 2.05720 R29 2.07630 -0.00809 0.00000 -0.01387 -0.01387 2.06243 R30 2.69666 -0.01624 0.00000 -0.02350 -0.02350 2.67315 R31 2.07797 -0.00853 0.00000 -0.01466 -0.01466 2.06331 R32 2.07810 -0.01352 0.00000 -0.02323 -0.02323 2.05487 R33 1.86649 -0.04122 0.00000 -0.05081 -0.05081 1.81568 A1 1.94360 0.00477 0.00000 0.01065 0.01040 1.95400 A2 1.93547 -0.00963 0.00000 -0.03970 -0.03976 1.89571 A3 1.90373 0.00001 0.00000 0.00688 0.00652 1.91025 A4 1.90457 -0.00046 0.00000 -0.00473 -0.00483 1.89974 A5 1.89349 0.00432 0.00000 0.02301 0.02276 1.91625 A6 1.88147 0.00119 0.00000 0.00513 0.00508 1.88654 A7 1.92071 -0.00482 0.00000 -0.01457 -0.01457 1.90614 A8 2.06100 -0.01968 0.00000 -0.05271 -0.05271 2.00828 A9 2.13256 0.02191 0.00000 0.05272 0.05272 2.18528 A10 2.08936 -0.00221 0.00000 0.00012 0.00011 2.08948 A11 2.17192 0.00474 0.00000 0.00685 0.00709 2.17901 A12 2.07884 -0.01047 0.00000 -0.02632 -0.02609 2.05275 A13 2.03236 0.00574 0.00000 0.01953 0.01904 2.05141 A14 2.27890 0.02401 0.00000 0.03625 0.03674 2.31564 A15 2.09284 -0.02157 0.00000 -0.03812 -0.03850 2.05434 A16 1.91141 -0.00244 0.00000 0.00190 0.00178 1.91319 A17 1.84797 -0.00928 0.00000 -0.02626 -0.02620 1.82177 A18 1.91976 0.03094 0.00000 0.05847 0.05877 1.97852 A19 2.18247 -0.01205 0.00000 -0.01888 -0.01904 2.16343 A20 2.18095 -0.01889 0.00000 -0.03957 -0.03973 2.14123 A21 2.22282 0.01414 0.00000 0.03211 0.03209 2.25491 A22 2.19983 0.00074 0.00000 0.00287 0.00284 2.20267 A23 1.86049 -0.01487 0.00000 -0.03497 -0.03492 1.82557 A24 1.88515 -0.00435 0.00000 0.00086 0.00056 1.88571 A25 2.14170 0.01384 0.00000 0.03353 0.03355 2.17525 A26 2.25633 -0.00949 0.00000 -0.03439 -0.03410 2.22223 A27 2.06023 -0.02871 0.00000 -0.06780 -0.06733 1.99290 A28 2.11650 0.04147 0.00000 0.08638 0.08675 2.20325 A29 2.08278 -0.01377 0.00000 -0.02214 -0.02233 2.06045 A30 2.08391 -0.02769 0.00000 -0.06423 -0.06442 2.01949 A31 2.12272 -0.01076 0.00000 -0.03349 -0.03351 2.08921 A32 1.95427 -0.00470 0.00000 -0.01011 -0.01009 1.94418 A33 1.89822 0.00552 0.00000 0.02115 0.02114 1.91936 A34 1.90235 0.00133 0.00000 0.00313 0.00310 1.90544 A35 1.90829 -0.00111 0.00000 -0.00524 -0.00520 1.90309 A36 1.91101 0.00124 0.00000 0.00024 0.00024 1.91125 A37 1.88853 -0.00219 0.00000 -0.00909 -0.00916 1.87938 A38 1.94253 0.01514 0.00000 0.03963 0.03956 1.98209 A39 1.90301 -0.00676 0.00000 -0.02133 -0.02142 1.88159 A40 1.90438 -0.00369 0.00000 -0.00596 -0.00631 1.89807 A41 1.89844 -0.00257 0.00000 -0.00345 -0.00322 1.89522 A42 1.90642 -0.00285 0.00000 -0.00044 -0.00058 1.90584 A43 1.90883 0.00060 0.00000 -0.00912 -0.00931 1.89952 A44 1.89631 0.01400 0.00000 0.03731 0.03725 1.93356 A45 1.91373 0.00061 0.00000 0.01119 0.01135 1.92508 A46 1.91460 -0.00442 0.00000 -0.00901 -0.00895 1.90565 A47 1.91174 -0.00701 0.00000 -0.02039 -0.02082 1.89092 A48 1.91452 -0.00323 0.00000 -0.00778 -0.00790 1.90662 A49 1.91284 0.00013 0.00000 -0.01100 -0.01120 1.90164 A50 1.91072 0.01669 0.00000 0.04206 0.04186 1.95258 A51 1.90915 -0.00199 0.00000 0.00286 0.00256 1.91172 A52 1.90865 0.00197 0.00000 0.00870 0.00902 1.91768 A53 1.91279 -0.00282 0.00000 0.00092 0.00032 1.91311 A54 1.91269 -0.01270 0.00000 -0.04357 -0.04371 1.86899 A55 1.90979 -0.00113 0.00000 -0.01089 -0.01108 1.89871 A56 1.90940 -0.00547 0.00000 -0.01653 -0.01653 1.89288 D1 -1.07397 -0.00717 0.00000 -0.04714 -0.04711 -1.12108 D2 3.08473 -0.00317 0.00000 -0.02082 -0.02087 3.06386 D3 1.01529 0.00116 0.00000 -0.00752 -0.00750 1.00779 D4 0.32990 0.00444 0.00000 0.02070 0.02083 0.35074 D5 -2.82276 0.00459 0.00000 0.02191 0.02203 -2.80073 D6 2.47224 -0.00487 0.00000 -0.02561 -0.02561 2.44663 D7 -0.68043 -0.00473 0.00000 -0.02439 -0.02441 -0.70484 D8 -1.76541 -0.00127 0.00000 -0.00918 -0.00929 -1.77470 D9 1.36511 -0.00113 0.00000 -0.00797 -0.00809 1.35702 D10 3.08646 0.00201 0.00000 0.01576 0.01568 3.10214 D11 -0.04364 0.00127 0.00000 0.01002 0.00998 -0.03367 D12 -0.03059 0.00115 0.00000 0.00946 0.00951 -0.02108 D13 3.12250 0.00041 0.00000 0.00372 0.00380 3.12629 D14 2.85727 0.00111 0.00000 0.00747 0.00753 2.86480 D15 -1.31514 0.00044 0.00000 0.00871 0.00871 -1.30643 D16 0.74028 0.00170 0.00000 0.01159 0.01165 0.75193 D17 -0.25939 0.00046 0.00000 0.00178 0.00175 -0.25764 D18 1.85138 -0.00021 0.00000 0.00302 0.00294 1.85432 D19 -2.37638 0.00105 0.00000 0.00589 0.00588 -2.37050 D20 0.00414 -0.00004 0.00000 -0.00002 -0.00000 0.00413 D21 -3.12663 -0.00057 0.00000 -0.00440 -0.00442 -3.13105 D22 3.13452 0.00059 0.00000 0.00530 0.00543 3.13995 D23 0.00375 0.00005 0.00000 0.00093 0.00102 0.00476 D24 3.13352 0.00020 0.00000 0.00208 0.00211 3.13563 D25 0.00251 -0.00049 0.00000 -0.00316 -0.00312 -0.00061 D26 -3.13073 -0.00028 0.00000 -0.00310 -0.00324 -3.13397 D27 0.00091 0.00010 0.00000 0.00070 0.00069 0.00160 D28 3.13094 0.00036 0.00000 0.00203 0.00196 3.13290 D29 -0.00664 0.00028 0.00000 0.00163 0.00158 -0.00506 D30 -0.00193 -0.00026 0.00000 -0.00176 -0.00176 -0.00369 D31 -3.13951 -0.00034 0.00000 -0.00216 -0.00214 3.14154 D32 0.00046 0.00009 0.00000 0.00062 0.00063 0.00110 D33 3.13837 0.00081 0.00000 0.00609 0.00614 -3.13868 D34 3.13062 -0.00009 0.00000 -0.00054 -0.00058 3.13004 D35 -0.00163 -0.00026 0.00000 -0.00168 -0.00169 -0.00331 D36 -0.00729 -0.00083 0.00000 -0.00606 -0.00605 -0.01334 D37 -3.13954 -0.00099 0.00000 -0.00720 -0.00716 3.13649 D38 -3.13025 0.00002 0.00000 0.00069 0.00068 -3.12957 D39 0.00698 0.00017 0.00000 0.00134 0.00128 0.00826 D40 0.00216 0.00028 0.00000 0.00202 0.00195 0.00411 D41 3.13939 0.00043 0.00000 0.00267 0.00256 -3.14124 D42 0.00278 -0.00026 0.00000 -0.00204 -0.00200 0.00078 D43 -3.13388 -0.00038 0.00000 -0.00266 -0.00259 -3.13647 D44 0.00370 0.00009 0.00000 0.00035 0.00032 0.00402 D45 -3.14005 0.00018 0.00000 0.00118 0.00116 -3.13889 D46 -0.00647 0.00027 0.00000 0.00237 0.00232 -0.00415 D47 3.13728 0.00017 0.00000 0.00148 0.00146 3.13874 D48 1.06013 0.00244 0.00000 0.01680 0.01689 1.07702 D49 -3.12880 0.00430 0.00000 0.02338 0.02323 -3.10557 D50 -1.04496 -0.00117 0.00000 -0.00383 -0.00378 -1.04873 D51 -1.04481 -0.00071 0.00000 0.00030 0.00039 -1.04442 D52 1.04945 0.00115 0.00000 0.00687 0.00673 1.05618 D53 3.13329 -0.00432 0.00000 -0.02034 -0.02028 3.11301 D54 -3.11108 0.00188 0.00000 0.01429 0.01438 -3.09670 D55 -1.01682 0.00374 0.00000 0.02086 0.02072 -0.99610 D56 1.06703 -0.00173 0.00000 -0.00635 -0.00629 1.06073 D57 -3.14091 -0.00101 0.00000 -0.00879 -0.00894 3.13334 D58 -1.05200 -0.00073 0.00000 -0.00443 -0.00429 -1.05629 D59 1.04947 -0.00295 0.00000 -0.01661 -0.01665 1.03283 D60 1.04531 -0.00035 0.00000 -0.00467 -0.00485 1.04046 D61 3.13422 -0.00006 0.00000 -0.00031 -0.00021 3.13401 D62 -1.04749 -0.00228 0.00000 -0.01249 -0.01256 -1.06005 D63 -1.03703 0.00212 0.00000 0.00866 0.00860 -1.02842 D64 1.05188 0.00240 0.00000 0.01302 0.01325 1.06513 D65 -3.12983 0.00019 0.00000 0.00084 0.00089 -3.12893 D66 3.13757 -0.00205 0.00000 -0.01219 -0.01234 3.12523 D67 -1.04944 0.00349 0.00000 0.01641 0.01644 -1.03300 D68 1.04181 0.00210 0.00000 0.01012 0.00994 1.05175 D69 1.04742 -0.00706 0.00000 -0.03618 -0.03605 1.01137 D70 -3.13959 -0.00152 0.00000 -0.00758 -0.00727 3.13633 D71 -1.04834 -0.00292 0.00000 -0.01387 -0.01377 -1.06210 D72 -1.05276 -0.00085 0.00000 -0.00514 -0.00527 -1.05803 D73 1.04341 0.00469 0.00000 0.02346 0.02352 1.06693 D74 3.13467 0.00329 0.00000 0.01718 0.01702 -3.13150 D75 1.04346 0.00069 0.00000 0.00904 0.00946 1.05292 D76 -1.05049 -0.00540 0.00000 -0.02089 -0.02075 -1.07124 D77 3.13674 0.00557 0.00000 0.01883 0.01827 -3.12817 Item Value Threshold Converged? Maximum Force 0.061965 0.000450 NO RMS Force 0.013599 0.000300 NO Maximum Displacement 0.448678 0.001800 NO RMS Displacement 0.095063 0.001200 NO Predicted change in Energy=-3.728242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.012139 -5.035448 1.939760 2 8 0 6.811310 -6.423332 1.857540 3 7 0 2.952005 -0.844601 0.257746 4 6 0 4.210266 -1.330467 0.533132 5 6 0 4.499390 -2.680047 0.946250 6 7 0 3.689052 -3.797067 1.168557 7 6 0 4.506349 -4.716413 1.530577 8 7 0 5.825688 -4.294320 1.570257 9 6 0 5.780218 -2.997102 1.189489 10 7 0 6.823028 -2.138590 1.068645 11 6 0 6.491592 -0.960387 0.693621 12 7 0 5.202281 -0.517294 0.419085 13 1 0 7.819085 -4.762074 1.268817 14 1 0 2.916010 0.116886 0.019085 15 6 0 1.723593 -1.619020 0.315637 16 1 0 4.212677 -5.710262 1.777222 17 1 0 7.265171 -0.234960 0.576081 18 1 0 7.311310 -4.771412 2.954367 19 1 0 6.145430 -6.685329 2.499897 20 6 0 0.485764 -0.706603 0.338165 21 6 0 0.344508 0.171628 -0.920798 22 6 0 -0.911320 1.043455 -0.836973 23 8 0 -1.052228 1.875233 -1.972449 24 1 0 1.660605 -2.283406 -0.548305 25 1 0 1.733974 -2.237211 1.206397 26 1 0 -0.396118 -1.342907 0.418850 27 1 0 0.538945 -0.065146 1.218828 28 1 0 1.208959 0.825166 -1.024310 29 1 0 0.278326 -0.470745 -1.800633 30 1 0 -1.792281 0.406073 -0.737975 31 1 0 -0.851436 1.695456 0.031202 32 1 0 -1.119294 1.317250 -2.751762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404747 0.000000 3 N 6.072649 6.969635 0.000000 4 C 4.853450 5.869987 1.376635 0.000000 5 C 3.584534 4.493062 2.497458 1.440703 0.000000 6 N 3.629222 4.137687 3.176456 2.599912 1.397784 7 C 2.558945 2.886749 4.361996 3.542201 2.118554 8 N 1.446883 2.363614 4.677745 3.531238 2.180442 9 C 2.497076 3.639847 3.674261 2.381854 1.341720 10 N 3.030905 4.356776 4.161344 2.786819 2.389027 11 C 4.293012 5.594702 3.568202 2.316714 2.643846 12 N 5.099191 6.288036 2.279671 1.287769 2.334407 13 H 1.084463 2.030267 6.329086 5.033958 3.931827 14 H 6.856662 7.831201 0.991318 2.008525 3.345080 15 C 6.502190 7.165454 1.453298 2.512790 3.037844 16 H 2.884230 2.695888 5.250977 4.553061 3.155142 17 H 4.996832 6.335935 4.367653 3.245677 3.710124 18 H 1.090250 2.044962 6.457178 5.226754 4.038965 19 H 1.946033 0.961593 7.024195 6.023917 4.600604 20 C 7.993596 8.660370 2.471408 3.781420 4.513694 21 C 8.930495 9.645319 3.036565 4.394802 5.374101 22 C 10.365545 11.074850 4.437167 5.808902 6.805889 23 O 11.317990 12.056957 5.329648 6.651939 7.751763 24 H 6.511767 7.032555 2.094658 2.928885 3.232602 25 H 6.018886 6.612634 2.079159 2.721672 2.812704 26 H 8.416074 8.934627 3.388833 4.607818 5.102165 27 H 8.193039 8.954163 2.711842 3.943326 4.753643 28 H 8.764098 9.603755 2.733130 4.010016 5.195821 29 H 8.953843 9.565323 3.394887 4.652498 5.499433 30 H 10.691035 11.287127 5.006386 6.376665 7.207348 31 H 10.525373 11.312290 4.579233 5.918529 6.972351 32 H 11.335226 12.002364 5.505108 6.797437 7.824531 6 7 8 9 10 6 N 0.000000 7 C 1.282275 0.000000 8 N 2.230210 1.385782 0.000000 9 C 2.239052 2.166821 1.352710 0.000000 10 N 3.547158 3.496506 2.427648 1.356134 0.000000 11 C 4.015787 4.330059 3.510987 2.213627 1.280100 12 N 3.688967 4.399129 3.997469 2.660260 2.382719 13 H 4.242460 3.323376 2.069612 2.697850 2.813337 14 H 4.151855 5.307971 5.507367 4.389813 4.631797 15 C 3.055223 4.337470 5.055540 4.372521 5.180851 16 H 2.074843 1.065276 2.156277 3.188079 4.480274 17 H 5.082150 5.348418 4.420283 3.195432 2.015420 18 H 4.154422 3.146111 2.085774 2.933805 3.275075 19 H 4.018497 2.739124 2.585226 3.931102 4.814609 20 C 4.527866 5.802199 6.550156 5.831156 6.537974 21 C 5.594812 6.871906 7.496224 6.636347 7.160043 22 C 6.972534 8.254242 8.926022 8.075230 8.577700 23 O 8.032474 9.306920 9.895447 8.967710 9.347657 24 H 3.058329 4.282467 5.087238 4.527748 5.411664 25 H 2.501382 3.733309 4.594150 4.117015 5.091874 26 H 4.824269 6.053979 6.981937 6.440293 7.291873 27 H 4.883946 6.121418 6.779311 6.005678 6.619020 28 H 5.685469 6.936088 7.365806 6.356654 6.684466 29 H 5.613694 6.855569 7.533648 6.752343 7.338092 30 H 7.165631 8.429646 9.244192 8.522879 9.163119 31 H 7.216469 8.489172 9.101104 8.206130 8.641389 32 H 8.040232 9.294696 9.919795 9.041591 9.466722 11 12 13 14 15 11 C 0.000000 12 N 1.390692 0.000000 13 H 4.067666 5.058445 0.000000 14 H 3.794773 2.406080 7.028956 0.000000 15 C 4.828093 3.650448 6.924042 2.126775 0.000000 16 H 5.378564 5.458092 3.763471 6.223186 5.006998 17 H 1.066998 2.088031 4.613184 4.398777 5.717739 18 H 4.506309 5.382674 1.760398 7.199305 6.937078 19 H 6.013104 6.577535 2.831182 7.928033 7.070440 20 C 6.021688 4.721008 8.431521 2.585738 1.537931 21 C 6.455575 5.086045 9.219823 2.738430 2.576251 22 C 7.820563 6.433486 10.693853 4.029866 3.919190 23 O 8.488692 7.110732 11.543823 4.775448 5.015010 24 H 5.160542 4.074121 6.882776 2.767557 1.091683 25 H 4.952590 3.950586 6.588430 2.889410 1.084306 26 H 6.903794 5.658949 8.938832 3.641565 2.140109 27 H 6.042458 4.752971 8.663952 2.668887 2.152596 28 H 5.834869 4.453337 8.953739 2.122347 2.834493 29 H 6.713102 5.401357 9.203265 3.257923 2.808191 30 H 8.516997 7.149496 11.095734 4.777528 4.191953 31 H 7.836604 6.457106 10.881605 4.084811 4.206832 32 H 8.659323 7.306308 11.533337 5.040054 5.110052 16 17 18 19 20 16 H 0.000000 17 H 6.382741 0.000000 18 H 3.445089 5.122282 0.000000 19 H 2.282225 6.823646 2.286679 0.000000 20 C 6.402918 6.799956 8.363926 8.511761 0.000000 21 C 7.539143 7.092357 9.380132 9.610917 1.541503 22 C 8.871418 8.395598 10.760975 10.984832 2.528932 23 O 9.965891 8.951371 11.764360 12.045389 3.790809 24 H 4.864616 6.072193 7.098546 6.984420 2.156940 25 H 4.304868 5.916118 6.370578 6.396862 2.157455 26 H 6.493070 7.742584 8.808402 8.698511 1.090462 27 H 6.758361 6.758999 8.427690 8.769301 1.090809 28 H 7.718984 6.353174 9.186416 9.653824 2.173859 29 H 7.465434 7.383791 9.516755 9.567577 2.161740 30 H 8.932821 9.174699 11.104734 11.125604 2.754200 31 H 9.139939 8.360784 10.816456 11.193220 2.766265 32 H 9.916024 9.153313 11.861990 12.016548 4.027387 21 22 23 24 25 21 C 0.000000 22 C 1.531082 0.000000 23 O 2.441129 1.414572 0.000000 24 H 2.810348 4.214989 5.165455 0.000000 25 H 3.501154 4.683557 5.897472 1.756842 0.000000 26 H 2.153369 2.745405 4.062661 2.459682 2.440758 27 H 2.161450 2.749288 4.059699 3.049846 2.479136 28 H 1.088623 2.139702 2.667316 3.177072 3.824898 29 H 1.091391 2.153300 2.702500 2.600916 3.779093 30 H 2.157373 1.091855 2.056704 4.380833 4.816846 31 H 2.158388 1.087391 2.021695 4.741047 4.850907 32 H 2.609137 1.945414 0.960818 5.054482 6.036750 26 27 28 29 30 26 H 0.000000 27 H 1.773973 0.000000 28 H 3.059333 2.504644 0.000000 29 H 2.478234 3.057709 1.774300 0.000000 30 H 2.519216 3.079894 3.043857 2.487060 0.000000 31 H 3.096649 2.538373 2.473204 3.053590 1.771816 32 H 4.201452 4.519554 2.940578 2.460673 2.310518 31 32 31 H 0.000000 32 H 2.821290 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.717976 -0.275771 -0.035696 2 8 0 5.365833 -1.436912 -0.488848 3 7 0 -1.304823 0.476349 0.157376 4 6 0 0.007888 0.887134 0.101061 5 6 0 1.145669 0.004326 0.059475 6 7 0 1.264788 -1.388372 0.058452 7 6 0 2.528915 -1.599832 0.019757 8 7 0 3.280300 -0.435687 -0.004312 9 6 0 2.365846 0.560844 0.018642 10 7 0 2.604081 1.895846 0.008097 11 6 0 1.547279 2.617432 0.041845 12 7 0 0.236872 2.154340 0.090869 13 1 0 4.965023 0.541728 -0.704069 14 1 0 -1.971577 1.207593 0.215943 15 6 0 -1.750592 -0.906895 0.158700 16 1 0 2.969828 -2.569473 0.005395 17 1 0 1.663347 3.678064 0.033358 18 1 0 5.082959 -0.021395 0.959657 19 1 0 5.209522 -2.150851 0.136067 20 6 0 -3.213586 -1.024379 0.618133 21 6 0 -4.208643 -0.285655 -0.298588 22 6 0 -5.643141 -0.453550 0.209584 23 8 0 -6.574256 0.233799 -0.603798 24 1 0 -1.656962 -1.329769 -0.843389 25 1 0 -1.115646 -1.485041 0.820751 26 1 0 -3.474531 -2.083058 0.632766 27 1 0 -3.296089 -0.627326 1.630757 28 1 0 -3.977674 0.777794 -0.327385 29 1 0 -4.135110 -0.691908 -1.308878 30 1 0 -5.897396 -1.514921 0.241110 31 1 0 -5.730520 -0.042557 1.212514 32 1 0 -6.521980 -0.123234 -1.494285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566650 0.1714478 0.1534705 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1177.9823907055 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.54D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005616 0.000189 -0.003478 Ang= -0.76 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) = -809.366417016 A.U. after 14 cycles NFock= 14 Conv=0.61D-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 0.008992602 -0.014735322 0.009328894 2 8 -0.012251210 0.013650580 0.004976005 3 7 0.020864871 -0.019798310 0.011614025 4 6 -0.033366582 -0.017296788 0.000760340 5 6 -0.047396935 0.000770791 -0.006008221 6 7 0.008189044 0.004927603 -0.000396231 7 6 0.008507292 0.011675736 -0.001490487 8 7 -0.016438961 -0.009573824 -0.002837590 9 6 0.036279857 0.023531617 -0.002039959 10 7 0.009364027 -0.026305812 0.008737961 11 6 -0.056157182 0.012049561 -0.009906662 12 7 0.060798026 0.015824851 0.002731637 13 1 -0.005449225 -0.003816126 0.001601786 14 1 0.003387688 0.001883640 -0.001387969 15 6 -0.005348381 0.000813744 -0.001550552 16 1 0.001024858 -0.003676726 -0.000045089 17 1 0.002029530 0.004788165 -0.001093637 18 1 -0.002238580 0.001492373 -0.004327894 19 1 0.014085320 0.002389103 -0.007688376 20 6 0.008726588 0.000781086 -0.006602005 21 6 -0.005253749 -0.000588312 0.010571082 22 6 0.002576111 -0.000697791 -0.010817668 23 8 0.000296021 -0.010990818 -0.003249781 24 1 0.000004877 0.000522520 0.003995722 25 1 -0.000930081 0.001338254 -0.003859939 26 1 0.002798792 0.002089357 0.003213392 27 1 -0.002679899 -0.003104453 -0.000857430 28 1 -0.003114581 -0.001643812 -0.004248858 29 1 0.002922149 0.002788241 0.000640931 30 1 0.001587471 0.002567115 0.003042900 31 1 -0.002410175 -0.000926208 -0.004525062 32 1 0.000600417 0.009269967 0.011718736 ------------------------------------------------------------------- Cartesian Forces: Max 0.060798026 RMS 0.013498344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039091736 RMS 0.006437185 Search for a local minimum. Step number 2 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.64D-02 DEPred=-3.73D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.6046D-01 Trust test= 9.76D-01 RLast= 3.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00256 0.00319 0.01005 0.01161 Eigenvalues --- 0.01206 0.01249 0.01335 0.01417 0.01627 Eigenvalues --- 0.01642 0.01832 0.02037 0.02123 0.02204 Eigenvalues --- 0.02255 0.02361 0.02517 0.02792 0.03442 Eigenvalues --- 0.03735 0.04299 0.04798 0.04882 0.04918 Eigenvalues --- 0.05479 0.05776 0.06364 0.07661 0.07917 Eigenvalues --- 0.08340 0.09269 0.11577 0.11767 0.11908 Eigenvalues --- 0.12221 0.12746 0.13911 0.14101 0.15902 Eigenvalues --- 0.15999 0.16000 0.16000 0.16187 0.21836 Eigenvalues --- 0.21959 0.21973 0.22033 0.22101 0.22275 Eigenvalues --- 0.22786 0.24127 0.24638 0.24998 0.25000 Eigenvalues --- 0.25000 0.27737 0.28298 0.29038 0.29294 Eigenvalues --- 0.32467 0.33697 0.33721 0.33728 0.33735 Eigenvalues --- 0.33747 0.33822 0.33855 0.33898 0.33937 Eigenvalues --- 0.34718 0.36410 0.38022 0.38326 0.38412 Eigenvalues --- 0.39790 0.40104 0.40618 0.41337 0.41755 Eigenvalues --- 0.43594 0.47806 0.49415 0.49645 0.50018 Eigenvalues --- 0.51484 0.58473 0.69292 0.69878 0.74596 RFO step: Lambda=-1.08082407D-02 EMin= 2.30112717D-03 Quartic linear search produced a step of 0.61774. Iteration 1 RMS(Cart)= 0.05204906 RMS(Int)= 0.00149855 Iteration 2 RMS(Cart)= 0.00179008 RMS(Int)= 0.00018167 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00018162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65459 -0.01595 -0.03358 -0.01665 -0.05023 2.60436 R2 2.73421 0.00409 0.01189 -0.00001 0.01189 2.74610 R3 2.04934 -0.00601 -0.01751 -0.00334 -0.02085 2.02849 R4 2.06027 -0.00428 -0.01104 -0.00439 -0.01543 2.04484 R5 1.81715 -0.01554 -0.03282 -0.00690 -0.03972 1.77743 R6 2.60146 -0.02904 -0.05161 -0.03892 -0.09054 2.51093 R7 1.87332 0.00204 0.00130 0.00481 0.00611 1.87943 R8 2.74633 -0.00109 0.00157 -0.00664 -0.00507 2.74126 R9 2.72253 -0.01579 -0.01839 -0.03726 -0.05583 2.66671 R10 2.43353 0.02965 0.01139 0.05002 0.06127 2.49480 R11 2.64143 -0.01126 -0.02548 -0.00599 -0.03161 2.60981 R12 2.53548 0.02346 0.04156 0.01138 0.05282 2.58830 R13 2.42315 -0.00049 -0.00093 -0.00362 -0.00454 2.41861 R14 2.61875 -0.00939 -0.01698 -0.01524 -0.03207 2.58668 R15 2.01308 0.00314 0.00443 0.00680 0.01123 2.02431 R16 2.55625 0.00413 0.00065 0.01343 0.01417 2.57042 R17 2.56272 -0.01335 -0.02370 -0.01188 -0.03544 2.52728 R18 2.41904 0.01665 -0.00064 0.03535 0.03488 2.45391 R19 2.62803 -0.03909 -0.06150 -0.07629 -0.13774 2.49029 R20 2.01633 0.00485 0.00722 0.00995 0.01717 2.03350 R21 2.90627 -0.00516 -0.01157 -0.01179 -0.02336 2.88291 R22 2.06298 -0.00348 -0.00960 -0.00271 -0.01231 2.05067 R23 2.04904 -0.00394 -0.01575 0.00382 -0.01193 2.03711 R24 2.91302 -0.00243 0.00349 -0.01820 -0.01471 2.89830 R25 2.06068 -0.00324 -0.01050 -0.00034 -0.01085 2.04983 R26 2.06133 -0.00265 -0.00818 -0.00078 -0.00896 2.05237 R27 2.89333 -0.00283 -0.00315 -0.01054 -0.01368 2.87964 R28 2.05720 -0.00306 -0.01137 0.00178 -0.00959 2.04761 R29 2.06243 -0.00234 -0.00857 0.00119 -0.00739 2.05505 R30 2.67315 -0.00790 -0.01452 -0.01049 -0.02501 2.64814 R31 2.06331 -0.00250 -0.00906 0.00106 -0.00800 2.05531 R32 2.05487 -0.00430 -0.01435 0.00014 -0.01422 2.04066 R33 1.81568 -0.01493 -0.03139 -0.00652 -0.03791 1.77778 A1 1.95400 0.00019 0.00643 -0.01052 -0.00446 1.94955 A2 1.89571 -0.00232 -0.02456 0.01052 -0.01446 1.88125 A3 1.91025 0.00284 0.00403 0.03499 0.03879 1.94904 A4 1.89974 -0.00165 -0.00298 -0.02342 -0.02677 1.87296 A5 1.91625 -0.00039 0.01406 -0.02344 -0.00965 1.90660 A6 1.88654 0.00133 0.00314 0.01271 0.01567 1.90221 A7 1.90614 0.00229 -0.00900 0.03714 0.02814 1.93428 A8 2.00828 -0.00684 -0.03256 -0.00163 -0.03431 1.97397 A9 2.18528 0.00745 0.03257 0.00129 0.03374 2.21902 A10 2.08948 -0.00060 0.00007 0.00073 0.00067 2.09015 A11 2.17901 -0.00218 0.00438 -0.02412 -0.01958 2.15943 A12 2.05275 -0.00026 -0.01612 0.01851 0.00256 2.05532 A13 2.05141 0.00244 0.01176 0.00561 0.01702 2.06843 A14 2.31564 0.01009 0.02270 0.01425 0.03717 2.35280 A15 2.05434 -0.01037 -0.02378 -0.02400 -0.04792 2.00642 A16 1.91319 0.00028 0.00110 0.00976 0.01077 1.92396 A17 1.82177 0.00077 -0.01618 0.02067 0.00431 1.82608 A18 1.97852 0.00574 0.03630 -0.03393 0.00245 1.98098 A19 2.16343 -0.00102 -0.01176 0.02335 0.01146 2.17489 A20 2.14123 -0.00472 -0.02454 0.01056 -0.01411 2.12712 A21 2.25491 0.00121 0.01982 -0.02169 -0.00198 2.25293 A22 2.20267 -0.00338 0.00175 -0.02291 -0.02127 2.18140 A23 1.82557 0.00217 -0.02157 0.04459 0.02324 1.84881 A24 1.88571 -0.00897 0.00034 -0.04107 -0.04077 1.84494 A25 2.17525 0.00915 0.02072 0.02263 0.04343 2.21867 A26 2.22223 -0.00019 -0.02107 0.01845 -0.00265 2.21957 A27 1.99290 -0.01054 -0.04159 -0.00852 -0.04967 1.94323 A28 2.20325 0.01200 0.05359 -0.00856 0.04519 2.24844 A29 2.06045 -0.00380 -0.01379 0.00250 -0.01138 2.04907 A30 2.01949 -0.00820 -0.03980 0.00606 -0.03381 1.98567 A31 2.08921 -0.00269 -0.02070 0.01286 -0.00804 2.08117 A32 1.94418 -0.00145 -0.00623 0.00177 -0.00449 1.93969 A33 1.91936 0.00141 0.01306 -0.00432 0.00870 1.92806 A34 1.90544 0.00042 0.00191 -0.00370 -0.00183 1.90362 A35 1.90309 0.00060 -0.00321 0.01549 0.01228 1.91537 A36 1.91125 0.00013 0.00015 -0.00344 -0.00331 1.90794 A37 1.87938 -0.00111 -0.00566 -0.00609 -0.01175 1.86762 A38 1.98209 0.00387 0.02444 -0.00401 0.02017 2.00225 A39 1.88159 -0.00216 -0.01323 -0.00223 -0.01553 1.86605 A40 1.89807 -0.00049 -0.00390 0.01149 0.00695 1.90503 A41 1.89522 -0.00013 -0.00199 0.00416 0.00247 1.89769 A42 1.90584 -0.00016 -0.00036 0.01200 0.01123 1.91707 A43 1.89952 -0.00113 -0.00575 -0.02289 -0.02875 1.87077 A44 1.93356 0.00346 0.02301 -0.00371 0.01907 1.95263 A45 1.92508 0.00139 0.00701 0.01386 0.02094 1.94601 A46 1.90565 -0.00091 -0.00553 0.00512 -0.00036 1.90528 A47 1.89092 -0.00209 -0.01286 0.00469 -0.00885 1.88207 A48 1.90662 -0.00052 -0.00488 0.00439 -0.00067 1.90595 A49 1.90164 -0.00141 -0.00692 -0.02488 -0.03195 1.86969 A50 1.95258 0.00301 0.02586 -0.01551 0.01003 1.96262 A51 1.91172 0.00029 0.00158 0.00909 0.01022 1.92194 A52 1.91768 0.00140 0.00557 0.00045 0.00628 1.92395 A53 1.91311 0.00050 0.00020 0.01847 0.01801 1.93111 A54 1.86899 -0.00378 -0.02700 0.00154 -0.02548 1.84351 A55 1.89871 -0.00160 -0.00685 -0.01436 -0.02125 1.87746 A56 1.89288 0.00136 -0.01021 0.03046 0.02025 1.91313 D1 -1.12108 -0.00426 -0.02910 -0.09143 -0.12051 -1.24160 D2 3.06386 -0.00079 -0.01289 -0.06265 -0.07563 2.98824 D3 1.00779 -0.00265 -0.00463 -0.10384 -0.10841 0.89938 D4 0.35074 0.00195 0.01287 -0.00709 0.00574 0.35648 D5 -2.80073 0.00200 0.01361 -0.00927 0.00422 -2.79651 D6 2.44663 -0.00193 -0.01582 -0.01611 -0.03183 2.41480 D7 -0.70484 -0.00188 -0.01508 -0.01830 -0.03334 -0.73819 D8 -1.77470 -0.00152 -0.00574 -0.02815 -0.03385 -1.80855 D9 1.35702 -0.00147 -0.00500 -0.03033 -0.03537 1.32165 D10 3.10214 0.00133 0.00969 0.03308 0.04259 -3.13845 D11 -0.03367 0.00105 0.00616 0.03392 0.03990 0.00624 D12 -0.02108 0.00064 0.00587 0.00781 0.01387 -0.00721 D13 3.12629 0.00035 0.00235 0.00865 0.01118 3.13747 D14 2.86480 0.00030 0.00465 0.00940 0.01418 2.87897 D15 -1.30643 0.00106 0.00538 0.02718 0.03266 -1.27377 D16 0.75193 0.00079 0.00720 0.01504 0.02236 0.77430 D17 -0.25764 -0.00036 0.00108 -0.01693 -0.01595 -0.27359 D18 1.85432 0.00039 0.00181 0.00084 0.00253 1.85684 D19 -2.37050 0.00012 0.00363 -0.01129 -0.00777 -2.37827 D20 0.00413 0.00002 -0.00000 0.00196 0.00207 0.00620 D21 -3.13105 -0.00031 -0.00273 -0.00319 -0.00583 -3.13688 D22 3.13995 0.00029 0.00335 0.00116 0.00473 -3.13851 D23 0.00476 -0.00004 0.00063 -0.00399 -0.00316 0.00160 D24 3.13563 0.00005 0.00130 -0.00111 0.00040 3.13603 D25 -0.00061 -0.00019 -0.00193 -0.00022 -0.00203 -0.00264 D26 -3.13397 -0.00029 -0.00200 -0.00683 -0.00917 3.14005 D27 0.00160 -0.00001 0.00043 -0.00209 -0.00171 -0.00010 D28 3.13290 0.00032 0.00121 0.00824 0.00921 -3.14108 D29 -0.00506 0.00022 0.00098 0.00588 0.00671 0.00166 D30 -0.00369 0.00001 -0.00109 0.00417 0.00308 -0.00061 D31 3.14154 -0.00008 -0.00132 0.00181 0.00059 -3.14106 D32 0.00110 0.00002 0.00039 -0.00069 -0.00029 0.00081 D33 -3.13868 0.00065 0.00379 0.01481 0.01886 -3.11982 D34 3.13004 -0.00002 -0.00036 0.00103 0.00063 3.13067 D35 -0.00331 -0.00004 -0.00104 0.00308 0.00210 -0.00121 D36 -0.01334 -0.00064 -0.00374 -0.01424 -0.01789 -0.03123 D37 3.13649 -0.00066 -0.00442 -0.01218 -0.01642 3.12007 D38 -3.12957 -0.00005 0.00042 -0.00226 -0.00179 -3.13136 D39 0.00826 0.00007 0.00079 0.00019 0.00083 0.00909 D40 0.00411 -0.00001 0.00121 -0.00425 -0.00307 0.00104 D41 -3.14124 0.00012 0.00158 -0.00180 -0.00045 3.14149 D42 0.00078 -0.00017 -0.00124 -0.00303 -0.00426 -0.00348 D43 -3.13647 -0.00027 -0.00160 -0.00573 -0.00723 3.13949 D44 0.00402 0.00000 0.00020 -0.00170 -0.00163 0.00239 D45 -3.13889 0.00006 0.00072 -0.00089 -0.00024 -3.13913 D46 -0.00415 0.00018 0.00143 0.00329 0.00470 0.00055 D47 3.13874 0.00012 0.00090 0.00250 0.00334 -3.14111 D48 1.07702 0.00139 0.01044 0.03161 0.04218 1.11920 D49 -3.10557 0.00216 0.01435 0.03279 0.04699 -3.05857 D50 -1.04873 -0.00064 -0.00233 0.01062 0.00830 -1.04043 D51 -1.04442 0.00015 0.00024 0.02547 0.02583 -1.01859 D52 1.05618 0.00093 0.00416 0.02665 0.03065 1.08682 D53 3.11301 -0.00188 -0.01253 0.00448 -0.00805 3.10496 D54 -3.09670 0.00107 0.00888 0.02581 0.03484 -3.06186 D55 -0.99610 0.00184 0.01280 0.02699 0.03965 -0.95645 D56 1.06073 -0.00097 -0.00389 0.00482 0.00096 1.06169 D57 3.13334 -0.00082 -0.00552 -0.01987 -0.02565 3.10769 D58 -1.05629 -0.00029 -0.00265 -0.00739 -0.00987 -1.06616 D59 1.03283 -0.00175 -0.01028 -0.02630 -0.03670 0.99613 D60 1.04046 -0.00048 -0.00300 -0.01740 -0.02065 1.01981 D61 3.13401 0.00005 -0.00013 -0.00491 -0.00487 3.12914 D62 -1.06005 -0.00141 -0.00776 -0.02382 -0.03171 -1.09175 D63 -1.02842 0.00105 0.00531 0.00087 0.00614 -1.02229 D64 1.06513 0.00158 0.00818 0.01336 0.02191 1.08704 D65 -3.12893 0.00012 0.00055 -0.00555 -0.00492 -3.13385 D66 3.12523 -0.00105 -0.00762 -0.00884 -0.01667 3.10856 D67 -1.03300 0.00179 0.01016 0.01050 0.02070 -1.01230 D68 1.05175 0.00085 0.00614 -0.00125 0.00474 1.05649 D69 1.01137 -0.00356 -0.02227 -0.02668 -0.04886 0.96251 D70 3.13633 -0.00072 -0.00449 -0.00734 -0.01149 3.12484 D71 -1.06210 -0.00165 -0.00851 -0.01909 -0.02745 -1.08955 D72 -1.05803 -0.00035 -0.00325 -0.00199 -0.00542 -1.06345 D73 1.06693 0.00249 0.01453 0.01736 0.03194 1.09887 D74 -3.13150 0.00155 0.01051 0.00561 0.01598 -3.11552 D75 1.05292 0.00077 0.00584 0.01365 0.01988 1.07279 D76 -1.07124 -0.00195 -0.01282 -0.00030 -0.01318 -1.08443 D77 -3.12817 0.00183 0.01129 0.00601 0.01697 -3.11121 Item Value Threshold Converged? Maximum Force 0.039092 0.000450 NO RMS Force 0.006437 0.000300 NO Maximum Displacement 0.199055 0.001800 NO RMS Displacement 0.052437 0.001200 NO Predicted change in Energy=-1.286561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.998741 -5.021021 1.904862 2 8 0 6.813682 -6.382469 1.797361 3 7 0 2.962944 -0.892273 0.308536 4 6 0 4.179187 -1.358392 0.571211 5 6 0 4.440806 -2.688730 0.962530 6 7 0 3.664772 -3.811186 1.175072 7 6 0 4.498141 -4.720130 1.517701 8 7 0 5.795735 -4.285782 1.552849 9 6 0 5.760273 -2.974327 1.193695 10 7 0 6.797674 -2.136793 1.089205 11 6 0 6.413482 -0.952371 0.720708 12 7 0 5.195132 -0.522569 0.460907 13 1 0 7.762374 -4.737666 1.205699 14 1 0 2.961171 0.066546 0.044356 15 6 0 1.713298 -1.627109 0.360328 16 1 0 4.234831 -5.734234 1.740789 17 1 0 7.173235 -0.199351 0.603685 18 1 0 7.311064 -4.737656 2.901389 19 1 0 6.250766 -6.698478 2.481426 20 6 0 0.517522 -0.679761 0.356945 21 6 0 0.363792 0.154506 -0.920808 22 6 0 -0.874666 1.041167 -0.874461 23 8 0 -1.003855 1.840207 -2.018395 24 1 0 1.640747 -2.311988 -0.478284 25 1 0 1.692721 -2.224118 1.257673 26 1 0 -0.369744 -1.290961 0.482713 27 1 0 0.580304 -0.023702 1.220189 28 1 0 1.223548 0.793550 -1.083645 29 1 0 0.294121 -0.512806 -1.776646 30 1 0 -1.764725 0.433301 -0.728787 31 1 0 -0.810492 1.729315 -0.044732 32 1 0 -1.091581 1.292281 -2.778073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378167 0.000000 3 N 5.990199 6.869282 0.000000 4 C 4.810755 5.803909 1.328725 0.000000 5 C 3.587563 4.468915 2.416410 1.411160 0.000000 6 N 3.621001 4.112709 3.124660 2.577881 1.381054 7 C 2.548221 2.864142 4.297837 3.506973 2.106678 8 N 1.453174 2.343523 4.592268 3.485176 2.175980 9 C 2.495700 3.617944 3.597708 2.344902 1.369671 10 N 3.004080 4.304359 4.106510 2.780414 2.423945 11 C 4.277693 5.550253 3.475588 2.275803 2.639104 12 N 5.057083 6.224487 2.267721 1.320194 2.347953 13 H 1.073432 1.988833 6.215020 4.966014 3.910255 14 H 6.756242 7.713927 0.994549 1.947200 3.259433 15 C 6.468396 7.119863 1.450615 2.489436 2.988141 16 H 2.859160 2.659678 5.207075 4.529790 3.150113 17 H 4.997201 6.307542 4.277125 3.210725 3.713751 18 H 1.082084 2.042468 6.357358 5.163120 4.024383 19 H 1.925033 0.940574 7.017352 6.037953 4.654147 20 C 7.952911 8.616108 2.455116 3.730180 4.449139 21 C 8.876545 9.577138 3.059840 4.367175 5.315354 22 C 10.318203 11.016339 4.457009 5.778346 6.748400 23 O 11.247664 11.970225 5.349444 6.618234 7.683847 24 H 6.459594 6.964671 2.093534 2.907656 3.171468 25 H 6.032857 6.618715 2.070783 2.720886 2.802666 26 H 8.380360 8.902436 3.360967 4.550291 5.032431 27 H 8.163229 8.923119 2.694903 3.892881 4.698109 28 H 8.723146 9.541753 2.793862 4.013129 5.163705 29 H 8.878595 9.472653 3.408020 4.617487 5.425193 30 H 10.652891 11.243897 5.018371 6.342732 7.149562 31 H 10.504860 11.283722 4.608291 5.900018 6.936124 32 H 11.280115 11.930196 5.544241 6.784156 7.774822 6 7 8 9 10 6 N 0.000000 7 C 1.279875 0.000000 8 N 2.215617 1.368811 0.000000 9 C 2.256503 2.178483 1.360207 0.000000 10 N 3.553314 3.484981 2.415989 1.337379 0.000000 11 C 3.991826 4.301132 3.490802 2.176856 1.298556 12 N 3.696895 4.384305 3.964194 2.620588 2.359792 13 H 4.201149 3.279157 2.047531 2.667943 2.776465 14 H 4.100046 5.238826 5.408610 4.289856 4.545896 15 C 3.040108 4.319913 5.015670 4.345976 5.161581 16 H 2.084014 1.071217 2.137699 3.200527 4.464786 17 H 5.067657 5.331885 4.415579 3.169395 2.032352 18 H 4.139319 3.134873 2.078213 2.903532 3.211241 19 H 4.090278 2.813239 2.624958 3.970911 4.800662 20 C 4.514459 5.789410 6.503315 5.783738 6.488409 21 C 5.569191 6.841144 7.439162 6.586556 7.119342 22 C 6.953590 8.232986 8.874822 8.026449 8.533476 23 O 7.995784 9.263583 9.824253 8.902286 9.291801 24 H 3.012948 4.236485 5.028448 4.494964 5.392737 25 H 2.532704 3.764050 4.601337 4.136651 5.108478 26 H 4.807100 6.043733 6.937382 6.396587 7.242592 27 H 4.884773 6.123267 6.743642 5.961457 6.567952 28 H 5.680227 6.920306 7.324999 6.321792 6.661762 29 H 5.563563 6.799124 7.455779 6.690354 7.290174 30 H 7.149810 8.415941 9.199792 8.481360 9.122782 31 H 7.225861 8.498125 9.076117 8.175140 8.609111 32 H 8.018455 9.265407 9.864421 8.995932 9.431582 11 12 13 14 15 11 C 0.000000 12 N 1.317803 0.000000 13 H 4.047614 4.991241 0.000000 14 H 3.662526 2.347584 6.890626 0.000000 15 C 4.762025 3.654216 6.854309 2.127320 0.000000 16 H 5.352878 5.451764 3.704462 6.176499 5.013211 17 H 1.076084 2.009414 4.615822 4.257350 5.648772 18 H 4.459753 5.310375 1.754721 7.082695 6.889665 19 H 6.012016 6.583214 2.785179 7.907357 7.127865 20 C 5.913458 4.681405 8.347147 2.574122 1.525568 21 C 6.365415 5.070445 9.121096 2.772301 2.576164 22 C 7.722426 6.408660 10.598134 4.062974 3.916881 23 O 8.385588 7.082167 11.424096 4.808560 5.006348 24 H 5.105404 4.088735 6.796619 2.770216 1.085170 25 H 4.918461 3.974542 6.569727 2.885870 1.077995 26 H 6.795840 5.617717 8.861932 3.623531 2.113536 27 H 5.927721 4.703404 8.590914 2.656926 2.143350 28 H 5.765358 4.459965 8.865196 2.195508 2.860857 29 H 6.623940 5.387639 9.083977 3.280984 2.796853 30 H 8.420463 7.125214 11.011211 4.802744 4.186658 31 H 7.743587 6.433830 10.811080 4.122885 4.218906 32 H 8.579389 7.301194 11.429052 5.088549 5.122474 16 17 18 19 20 16 H 0.000000 17 H 6.368842 0.000000 18 H 3.435603 5.088679 0.000000 19 H 2.354210 6.827555 2.268352 0.000000 20 C 6.425038 6.677588 8.312215 8.579537 0.000000 21 C 7.533014 6.986973 9.317028 9.653758 1.533716 22 C 8.879896 8.276020 10.707848 11.042457 2.533010 23 O 9.947234 8.826092 11.688047 12.074231 3.782468 24 H 4.833769 6.020159 7.032677 7.018080 2.150211 25 H 4.360806 5.879065 6.370671 6.503325 2.139496 26 H 6.521314 7.622517 8.759253 8.778795 1.084723 27 H 6.799762 6.624022 8.387545 8.848586 1.086068 28 H 7.723809 6.263522 9.139616 9.701192 2.178168 29 H 7.427305 7.286044 9.432436 9.585162 2.151742 30 H 8.951646 9.058855 11.058342 11.198921 2.761589 31 H 9.184113 8.238937 10.791710 11.281424 2.780038 32 H 9.907709 9.053642 11.799189 12.059213 4.038130 21 22 23 24 25 21 C 0.000000 22 C 1.523842 0.000000 23 O 2.432436 1.401335 0.000000 24 H 2.812479 4.210453 5.158158 0.000000 25 H 3.488507 4.669000 5.875618 1.738956 0.000000 26 H 2.144136 2.745121 4.057321 2.451139 2.392720 27 H 2.159283 2.763774 4.058589 3.040658 2.465909 28 H 1.083547 2.123105 2.632598 3.191377 3.848144 29 H 1.087483 2.143557 2.698121 2.595420 3.753900 30 H 2.155269 1.087625 2.054604 4.381393 4.791851 31 H 2.150925 1.079869 1.986211 4.746438 4.857157 32 H 2.619557 1.932317 0.940759 5.073993 6.033626 26 27 28 29 30 26 H 0.000000 27 H 1.747114 0.000000 28 H 3.055690 2.527710 0.000000 29 H 2.480109 3.049942 1.746612 0.000000 30 H 2.527209 3.083265 3.030756 2.496392 0.000000 31 H 3.097503 2.570488 2.468262 3.040856 1.748756 32 H 4.222192 4.529140 2.911983 2.486235 2.321754 31 32 31 H 0.000000 32 H 2.782294 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.692334 -0.255508 -0.065251 2 8 0 5.330569 -1.387641 -0.523808 3 7 0 -1.251357 0.446500 0.184155 4 6 0 0.013632 0.848231 0.121493 5 6 0 1.114524 -0.033556 0.078370 6 7 0 1.262193 -1.406693 0.078133 7 6 0 2.526830 -1.595742 0.023046 8 7 0 3.251208 -0.434882 -0.013310 9 6 0 2.340382 0.574747 0.021475 10 7 0 2.589425 1.888630 0.005040 11 6 0 1.490069 2.578500 0.046788 12 7 0 0.245910 2.147688 0.102242 13 1 0 4.890680 0.537359 -0.761150 14 1 0 -1.899649 1.200444 0.204494 15 6 0 -1.735848 -0.920551 0.211049 16 1 0 2.997315 -2.557450 -0.012574 17 1 0 1.577639 3.650959 0.035757 18 1 0 5.050776 0.036766 0.913013 19 1 0 5.297525 -2.073642 0.118837 20 6 0 -3.195088 -0.978430 0.652215 21 6 0 -4.181012 -0.291433 -0.300820 22 6 0 -5.621578 -0.428737 0.176687 23 8 0 -6.528888 0.231054 -0.663078 24 1 0 -1.629874 -1.380031 -0.766315 25 1 0 -1.133131 -1.494396 0.896253 26 1 0 -3.459818 -2.027441 0.730430 27 1 0 -3.284029 -0.550014 1.646245 28 1 0 -3.964312 0.765368 -0.402242 29 1 0 -4.088373 -0.733691 -1.289984 30 1 0 -5.884532 -1.479495 0.275124 31 1 0 -5.738377 0.028892 1.147794 32 1 0 -6.492416 -0.144763 -1.524739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2725473 0.1735187 0.1556400 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1185.5476839765 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.52D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001581 0.000031 -0.000610 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) = -809.377609475 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0010 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 0.000541259 0.000554951 0.000670321 2 8 0.001344212 -0.000301060 -0.007555492 3 7 -0.007352877 0.010019072 -0.001599766 4 6 -0.005813944 -0.016680181 0.003383001 5 6 -0.000901562 0.004009860 -0.000925290 6 7 -0.004392801 -0.001029400 -0.000524610 7 6 0.001248989 0.001542171 -0.000828680 8 7 0.001939018 -0.001256753 -0.000143104 9 6 0.009779349 -0.000289113 0.001631246 10 7 0.000809820 -0.016418551 0.004810067 11 6 0.005115150 0.013847645 -0.003455258 12 7 -0.002827426 0.008561657 -0.002546740 13 1 0.002943890 0.000109834 -0.000693297 14 1 -0.002427888 0.000449099 -0.001096514 15 6 -0.001087693 0.001311389 -0.000500903 16 1 0.000304035 0.001329030 -0.000550006 17 1 0.002683614 -0.002422837 0.000998487 18 1 0.000221776 0.000397798 0.001376516 19 1 -0.001835751 -0.003049440 0.007814191 20 6 0.002124304 0.001072809 -0.003374053 21 6 -0.002173387 -0.001129572 0.003831583 22 6 0.000543321 -0.000268152 -0.002716889 23 8 0.000940600 0.004954293 0.005165946 24 1 0.000510165 -0.000614961 -0.000510522 25 1 -0.000145492 -0.000970177 0.000774735 26 1 -0.001577527 -0.000169858 0.001396699 27 1 -0.000321228 0.000282256 0.001052286 28 1 0.001229060 0.000632640 -0.001045956 29 1 0.000806743 -0.000369555 -0.001324976 30 1 -0.000943941 -0.000442797 0.000499626 31 1 -0.000176805 0.000698953 0.001988336 32 1 -0.001106983 -0.004361053 -0.006000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.016680181 RMS 0.004061205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014791117 RMS 0.002793584 Search for a local minimum. Step number 3 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.12D-02 DEPred=-1.29D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 8.4853D-01 1.1247D+00 Trust test= 8.70D-01 RLast= 3.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00257 0.00319 0.01004 0.01156 Eigenvalues --- 0.01199 0.01227 0.01334 0.01415 0.01631 Eigenvalues --- 0.01649 0.01820 0.02038 0.02133 0.02199 Eigenvalues --- 0.02248 0.02377 0.02518 0.02795 0.03271 Eigenvalues --- 0.03560 0.04292 0.04720 0.04776 0.04788 Eigenvalues --- 0.05464 0.05717 0.06425 0.07832 0.08162 Eigenvalues --- 0.08592 0.09255 0.11632 0.11771 0.12079 Eigenvalues --- 0.12409 0.12740 0.13982 0.14076 0.15885 Eigenvalues --- 0.15998 0.16000 0.16080 0.16205 0.21817 Eigenvalues --- 0.21919 0.21931 0.21996 0.22146 0.22236 Eigenvalues --- 0.23339 0.23994 0.24700 0.24998 0.25000 Eigenvalues --- 0.25946 0.27793 0.28011 0.29031 0.29590 Eigenvalues --- 0.33663 0.33712 0.33722 0.33732 0.33742 Eigenvalues --- 0.33800 0.33841 0.33890 0.33927 0.34614 Eigenvalues --- 0.35517 0.36422 0.38027 0.38330 0.38441 Eigenvalues --- 0.39813 0.40348 0.40473 0.41330 0.42618 Eigenvalues --- 0.44120 0.47476 0.49427 0.49722 0.50528 Eigenvalues --- 0.52414 0.58173 0.69116 0.70262 0.74479 RFO step: Lambda=-3.77556504D-03 EMin= 2.30184291D-03 Quartic linear search produced a step of -0.07905. Iteration 1 RMS(Cart)= 0.07852013 RMS(Int)= 0.00193222 Iteration 2 RMS(Cart)= 0.00286264 RMS(Int)= 0.00004375 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00004356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60436 0.00336 0.00397 -0.00051 0.00346 2.60782 R2 2.74610 0.00421 -0.00094 0.01134 0.01040 2.75650 R3 2.02849 0.00257 0.00165 0.00350 0.00515 2.03364 R4 2.04484 0.00144 0.00122 0.00133 0.00255 2.04740 R5 1.77743 0.00781 0.00314 0.00809 0.01123 1.78866 R6 2.51093 0.01479 0.00716 0.01712 0.02427 2.53520 R7 1.87943 0.00073 -0.00048 0.00231 0.00183 1.88125 R8 2.74126 0.00084 0.00040 0.00116 0.00156 2.74283 R9 2.66671 0.00369 0.00441 -0.00048 0.00395 2.67065 R10 2.49480 0.01176 -0.00484 0.02454 0.01971 2.51451 R11 2.60981 0.00116 0.00250 -0.00183 0.00068 2.61050 R12 2.58830 0.01061 -0.00418 0.02289 0.01870 2.60700 R13 2.41861 0.00257 0.00036 0.00196 0.00233 2.42095 R14 2.58668 0.00125 0.00254 -0.00376 -0.00122 2.58546 R15 2.02431 -0.00145 -0.00089 -0.00159 -0.00248 2.02183 R16 2.57042 0.00064 -0.00112 0.00343 0.00229 2.57271 R17 2.52728 -0.00502 0.00280 -0.01517 -0.01239 2.51489 R18 2.45391 0.01360 -0.00276 0.02274 0.01997 2.47388 R19 2.49029 0.01148 0.01089 0.00526 0.01615 2.50644 R20 2.03350 0.00009 -0.00136 0.00298 0.00162 2.03512 R21 2.88291 0.00107 0.00185 -0.00040 0.00144 2.88435 R22 2.05067 0.00075 0.00097 0.00001 0.00098 2.05166 R23 2.03711 0.00118 0.00094 0.00124 0.00218 2.03929 R24 2.89830 -0.00040 0.00116 -0.00367 -0.00250 2.89580 R25 2.04983 0.00155 0.00086 0.00238 0.00324 2.05307 R26 2.05237 0.00099 0.00071 0.00118 0.00189 2.05426 R27 2.87964 0.00091 0.00108 0.00056 0.00164 2.88128 R28 2.04761 0.00151 0.00076 0.00246 0.00322 2.05083 R29 2.05505 0.00122 0.00058 0.00205 0.00264 2.05768 R30 2.64814 0.00104 0.00198 -0.00173 0.00025 2.64839 R31 2.05531 0.00109 0.00063 0.00162 0.00225 2.05756 R32 2.04066 0.00196 0.00112 0.00295 0.00407 2.04473 R33 1.77778 0.00749 0.00300 0.00769 0.01069 1.78847 A1 1.94955 0.00136 0.00035 0.00561 0.00597 1.95552 A2 1.88125 -0.00032 0.00114 -0.00401 -0.00285 1.87840 A3 1.94904 -0.00103 -0.00307 0.00066 -0.00242 1.94662 A4 1.87296 0.00026 0.00212 -0.00116 0.00098 1.87395 A5 1.90660 0.00014 0.00076 0.00089 0.00166 1.90827 A6 1.90221 -0.00041 -0.00124 -0.00232 -0.00355 1.89866 A7 1.93428 -0.00024 -0.00222 0.00324 0.00101 1.93529 A8 1.97397 0.00197 0.00271 0.00518 0.00772 1.98169 A9 2.21902 0.00077 -0.00267 0.00894 0.00610 2.22512 A10 2.09015 -0.00275 -0.00005 -0.01446 -0.01468 2.07547 A11 2.15943 0.00951 0.00155 0.03047 0.03198 2.19141 A12 2.05532 -0.00524 -0.00020 -0.01880 -0.01903 2.03629 A13 2.06843 -0.00427 -0.00135 -0.01164 -0.01297 2.05546 A14 2.35280 -0.00185 -0.00294 -0.00058 -0.00354 2.34926 A15 2.00642 0.00440 0.00379 0.00478 0.00857 2.01499 A16 1.92396 -0.00255 -0.00085 -0.00421 -0.00509 1.91888 A17 1.82608 -0.00067 -0.00034 -0.00330 -0.00360 1.82248 A18 1.98098 0.00402 -0.00019 0.01300 0.01282 1.99380 A19 2.17489 -0.00209 -0.00091 -0.00476 -0.00568 2.16921 A20 2.12712 -0.00193 0.00112 -0.00840 -0.00730 2.11982 A21 2.25293 0.00153 0.00016 0.00638 0.00655 2.25947 A22 2.18140 0.00079 0.00168 0.00046 0.00215 2.18355 A23 1.84881 -0.00233 -0.00184 -0.00686 -0.00871 1.84010 A24 1.84494 0.00153 0.00322 0.00136 0.00456 1.84950 A25 2.21867 0.00108 -0.00343 0.00818 0.00475 2.22342 A26 2.21957 -0.00261 0.00021 -0.00955 -0.00932 2.21026 A27 1.94323 0.00058 0.00393 -0.00674 -0.00286 1.94036 A28 2.24844 -0.00226 -0.00357 0.00114 -0.00245 2.24599 A29 2.04907 -0.00268 0.00090 -0.01959 -0.01868 2.03039 A30 1.98567 0.00494 0.00267 0.01845 0.02113 2.00680 A31 2.08117 0.00047 0.00064 0.00425 0.00491 2.08608 A32 1.93969 -0.00010 0.00035 -0.00066 -0.00030 1.93939 A33 1.92806 -0.00010 -0.00069 0.00070 0.00001 1.92807 A34 1.90362 -0.00007 0.00014 -0.00064 -0.00049 1.90312 A35 1.91537 0.00014 -0.00097 0.00293 0.00196 1.91733 A36 1.90794 0.00033 0.00026 0.00224 0.00250 1.91044 A37 1.86762 -0.00019 0.00093 -0.00472 -0.00380 1.86382 A38 2.00225 0.00011 -0.00159 0.00653 0.00492 2.00718 A39 1.86605 0.00020 0.00123 -0.00181 -0.00058 1.86547 A40 1.90503 -0.00009 -0.00055 0.00274 0.00218 1.90720 A41 1.89769 -0.00007 -0.00019 -0.00011 -0.00031 1.89738 A42 1.91707 0.00031 -0.00089 0.00659 0.00570 1.92277 A43 1.87077 -0.00051 0.00227 -0.01590 -0.01362 1.85715 A44 1.95263 0.00107 -0.00151 0.01060 0.00907 1.96170 A45 1.94601 -0.00012 -0.00166 0.00554 0.00387 1.94988 A46 1.90528 -0.00016 0.00003 0.00053 0.00055 1.90583 A47 1.88207 -0.00028 0.00070 -0.00134 -0.00066 1.88141 A48 1.90595 -0.00023 0.00005 -0.00010 -0.00006 1.90589 A49 1.86969 -0.00034 0.00253 -0.01650 -0.01397 1.85572 A50 1.96262 0.00038 -0.00079 0.00482 0.00403 1.96665 A51 1.92194 0.00014 -0.00081 0.00345 0.00264 1.92458 A52 1.92395 -0.00040 -0.00050 -0.00232 -0.00282 1.92113 A53 1.93111 -0.00013 -0.00142 0.00528 0.00385 1.93497 A54 1.84351 0.00026 0.00201 -0.00276 -0.00074 1.84277 A55 1.87746 -0.00028 0.00168 -0.00946 -0.00779 1.86967 A56 1.91313 0.00000 -0.00160 0.00321 0.00161 1.91474 D1 -1.24160 -0.00182 0.00953 -0.14497 -0.13544 -1.37704 D2 2.98824 -0.00272 0.00598 -0.14428 -0.13829 2.84995 D3 0.89938 -0.00140 0.00857 -0.13925 -0.13069 0.76869 D4 0.35648 -0.00077 -0.00045 -0.03295 -0.03339 0.32308 D5 -2.79651 -0.00083 -0.00033 -0.03525 -0.03556 -2.83208 D6 2.41480 -0.00024 0.00252 -0.03538 -0.03287 2.38193 D7 -0.73819 -0.00029 0.00264 -0.03768 -0.03504 -0.77323 D8 -1.80855 -0.00049 0.00268 -0.03831 -0.03564 -1.84419 D9 1.32165 -0.00055 0.00280 -0.04060 -0.03782 1.28384 D10 -3.13845 0.00084 -0.00337 0.05767 0.05446 -3.08399 D11 0.00624 0.00061 -0.00315 0.04613 0.04310 0.04934 D12 -0.00721 0.00033 -0.00110 0.01923 0.01801 0.01080 D13 3.13747 0.00010 -0.00088 0.00769 0.00665 -3.13906 D14 2.87897 0.00070 -0.00112 0.04717 0.04596 2.92494 D15 -1.27377 0.00074 -0.00258 0.05093 0.04826 -1.22551 D16 0.77430 0.00040 -0.00177 0.04522 0.04336 0.81766 D17 -0.27359 0.00018 0.00126 0.00656 0.00791 -0.26568 D18 1.85684 0.00022 -0.00020 0.01032 0.01021 1.86706 D19 -2.37827 -0.00012 0.00061 0.00461 0.00531 -2.37296 D20 0.00620 0.00007 -0.00016 0.00273 0.00250 0.00870 D21 -3.13688 -0.00016 0.00046 -0.00928 -0.00892 3.13739 D22 -3.13851 0.00030 -0.00037 0.01434 0.01396 -3.12454 D23 0.00160 0.00007 0.00025 0.00233 0.00255 0.00415 D24 3.13603 0.00013 -0.00003 0.00476 0.00452 3.14055 D25 -0.00264 -0.00011 0.00016 -0.00624 -0.00601 -0.00865 D26 3.14005 -0.00012 0.00072 -0.00802 -0.00725 3.13280 D27 -0.00010 0.00010 0.00014 0.00358 0.00371 0.00360 D28 -3.14108 0.00004 -0.00073 0.00437 0.00367 -3.13741 D29 0.00166 0.00009 -0.00053 0.00533 0.00481 0.00647 D30 -0.00061 -0.00014 -0.00024 -0.00471 -0.00497 -0.00559 D31 -3.14106 -0.00009 -0.00005 -0.00375 -0.00384 3.13829 D32 0.00081 -0.00002 0.00002 -0.00101 -0.00100 -0.00019 D33 -3.11982 0.00006 -0.00149 0.00770 0.00618 -3.11364 D34 3.13067 -0.00010 -0.00005 -0.00380 -0.00385 3.12683 D35 -0.00121 -0.00007 -0.00017 -0.00186 -0.00204 -0.00325 D36 -0.03123 -0.00018 0.00141 -0.01220 -0.01079 -0.04203 D37 3.12007 -0.00014 0.00130 -0.01027 -0.00899 3.11108 D38 -3.13136 0.00014 0.00014 0.00568 0.00580 -3.12555 D39 0.00909 0.00010 -0.00007 0.00473 0.00469 0.01378 D40 0.00104 0.00012 0.00024 0.00389 0.00413 0.00517 D41 3.14149 0.00007 0.00004 0.00294 0.00302 -3.13868 D42 -0.00348 -0.00018 0.00034 -0.00801 -0.00765 -0.01114 D43 3.13949 -0.00012 0.00057 -0.00686 -0.00630 3.13319 D44 0.00239 0.00012 0.00013 0.00357 0.00373 0.00612 D45 -3.13913 0.00005 0.00002 0.00094 0.00098 -3.13815 D46 0.00055 0.00002 -0.00037 0.00336 0.00295 0.00350 D47 -3.14111 0.00009 -0.00026 0.00591 0.00566 -3.13544 D48 1.11920 0.00030 -0.00333 0.05733 0.05399 1.17319 D49 -3.05857 0.00042 -0.00371 0.05998 0.05627 -3.00230 D50 -1.04043 -0.00012 -0.00066 0.04175 0.04110 -0.99934 D51 -1.01859 0.00040 -0.00204 0.05487 0.05282 -0.96576 D52 1.08682 0.00052 -0.00242 0.05752 0.05510 1.14193 D53 3.10496 -0.00002 0.00064 0.03930 0.03993 -3.13829 D54 -3.06186 0.00036 -0.00275 0.05758 0.05483 -3.00703 D55 -0.95645 0.00048 -0.00313 0.06024 0.05711 -0.89934 D56 1.06169 -0.00006 -0.00008 0.04201 0.04193 1.10363 D57 3.10769 -0.00010 0.00203 -0.02856 -0.02654 3.08116 D58 -1.06616 0.00021 0.00078 -0.01898 -0.01821 -1.08437 D59 0.99613 -0.00039 0.00290 -0.03565 -0.03275 0.96338 D60 1.01981 -0.00038 0.00163 -0.03042 -0.02878 0.99102 D61 3.12914 -0.00007 0.00039 -0.02084 -0.02046 3.10868 D62 -1.09175 -0.00067 0.00251 -0.03750 -0.03500 -1.12675 D63 -1.02229 0.00010 -0.00049 -0.01493 -0.01541 -1.03770 D64 1.08704 0.00041 -0.00173 -0.00536 -0.00708 1.07996 D65 -3.13385 -0.00019 0.00039 -0.02202 -0.02163 3.12771 D66 3.10856 -0.00000 0.00132 -0.01044 -0.00912 3.09944 D67 -1.01230 0.00020 -0.00164 0.00245 0.00082 -1.01148 D68 1.05649 -0.00030 -0.00037 -0.00850 -0.00887 1.04762 D69 0.96251 -0.00035 0.00386 -0.02329 -0.01944 0.94307 D70 3.12484 -0.00014 0.00091 -0.01040 -0.00950 3.11534 D71 -1.08955 -0.00065 0.00217 -0.02135 -0.01919 -1.10874 D72 -1.06345 0.00033 0.00043 -0.00298 -0.00255 -1.06601 D73 1.09887 0.00053 -0.00253 0.00991 0.00739 1.10626 D74 -3.11552 0.00002 -0.00126 -0.00104 -0.00230 -3.11782 D75 1.07279 0.00038 -0.00157 0.01933 0.01775 1.09055 D76 -1.08443 0.00003 0.00104 0.00738 0.00842 -1.07600 D77 -3.11121 0.00028 -0.00134 0.01745 0.01611 -3.09510 Item Value Threshold Converged? Maximum Force 0.014791 0.000450 NO RMS Force 0.002794 0.000300 NO Maximum Displacement 0.302598 0.001800 NO RMS Displacement 0.077475 0.001200 NO Predicted change in Energy=-2.095255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.038255 -5.058679 1.846732 2 8 0 6.857535 -6.422883 1.743350 3 7 0 2.937667 -0.868715 0.392075 4 6 0 4.156905 -1.368223 0.644585 5 6 0 4.439661 -2.707379 0.996694 6 7 0 3.676574 -3.844586 1.177712 7 6 0 4.526139 -4.753652 1.482798 8 7 0 5.822920 -4.319435 1.523913 9 6 0 5.772261 -2.996698 1.205686 10 7 0 6.804014 -2.160574 1.119222 11 6 0 6.411262 -0.958159 0.781965 12 7 0 5.180766 -0.524415 0.543327 13 1 0 7.787714 -4.773953 1.128851 14 1 0 2.949662 0.085917 0.109966 15 6 0 1.668611 -1.571770 0.435578 16 1 0 4.273782 -5.776770 1.667847 17 1 0 7.182936 -0.213261 0.684757 18 1 0 7.377729 -4.776360 2.836119 19 1 0 6.410894 -6.762790 2.505497 20 6 0 0.496797 -0.595017 0.385623 21 6 0 0.339557 0.160746 -0.938130 22 6 0 -0.895133 1.055202 -0.953320 23 8 0 -1.015391 1.790211 -2.140507 24 1 0 1.596568 -2.276505 -0.387149 25 1 0 1.616941 -2.149008 1.345901 26 1 0 -0.404620 -1.174185 0.565508 27 1 0 0.580005 0.107749 1.210796 28 1 0 1.202808 0.783338 -1.150136 29 1 0 0.271913 -0.556893 -1.754266 30 1 0 -1.791239 0.464350 -0.770549 31 1 0 -0.831105 1.790068 -0.161709 32 1 0 -1.117384 1.199329 -2.872738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380000 0.000000 3 N 6.040418 6.931096 0.000000 4 C 4.833922 5.835261 1.341571 0.000000 5 C 3.606088 4.495396 2.449946 1.413248 0.000000 6 N 3.636277 4.133531 3.165284 2.578239 1.381416 7 C 2.556602 2.879171 4.336550 3.507145 2.104997 8 N 1.458675 2.354374 4.638233 3.501210 2.188627 9 C 2.503087 3.633958 3.636647 2.361385 1.379567 10 N 2.997191 4.308095 4.140807 2.803620 2.429851 11 C 4.282653 5.566564 3.496552 2.295463 2.644445 12 N 5.070373 6.248483 2.274404 1.330623 2.349491 13 H 1.076156 1.990430 6.270302 5.001628 3.936706 14 H 6.797045 7.765558 0.995515 1.964123 3.287687 15 C 6.556140 7.222777 1.451442 2.505339 3.046831 16 H 2.861812 2.664384 5.244216 4.527252 3.146288 17 H 4.984896 6.307607 4.305530 3.239200 3.720683 18 H 1.083436 2.043474 6.399781 5.176091 4.036881 19 H 1.931722 0.946517 7.160306 6.135537 4.754851 20 C 8.052937 8.733066 2.456176 3.749840 4.514605 21 C 8.937025 9.644613 3.095062 4.406232 5.364750 22 C 10.399927 11.103947 4.494652 5.826609 6.813193 23 O 11.298964 12.021740 5.395417 6.669714 7.734852 24 H 6.507125 7.029172 2.094662 2.905990 3.191215 25 H 6.173141 6.774054 2.072017 2.748251 2.898530 26 H 8.492774 9.037424 3.360695 4.566334 5.099378 27 H 8.294901 9.074148 2.679992 3.910665 4.782022 28 H 8.784237 9.606135 2.849110 4.071477 5.222183 29 H 8.889131 9.487549 3.436605 4.637446 5.437140 30 H 10.738435 11.338208 5.048892 6.382895 7.211597 31 H 10.623841 11.410390 4.645368 5.958621 7.024949 32 H 11.311521 11.958500 5.601718 6.839738 7.817648 6 7 8 9 10 6 N 0.000000 7 C 1.281109 0.000000 8 N 2.225340 1.368165 0.000000 9 C 2.260885 2.171750 1.361421 0.000000 10 N 3.552492 3.470585 2.405619 1.330825 0.000000 11 C 3.995822 4.295419 3.492106 2.177958 1.309121 12 N 3.699808 4.381506 3.971912 2.626932 2.375627 13 H 4.215162 3.280787 2.055013 2.688232 2.792402 14 H 4.137310 5.271753 5.446281 4.320901 4.573986 15 C 3.122238 4.403012 5.098276 4.411738 5.214061 16 H 2.080919 1.069906 2.131754 3.191839 4.447465 17 H 5.071893 5.320769 4.406187 3.163683 2.030854 18 H 4.161378 3.156510 2.085209 2.898799 3.181072 19 H 4.213720 2.938511 2.698001 4.034949 4.822520 20 C 4.614985 5.893525 6.598074 5.854152 6.539887 21 C 5.626292 6.894903 7.496729 6.639253 7.170107 22 C 7.032050 8.310695 8.952968 8.095267 8.597297 23 O 8.048357 9.309084 9.875132 8.954537 9.347600 24 H 3.038765 4.267945 5.068310 4.526833 5.422185 25 H 2.673081 3.907218 4.736317 4.243221 5.192037 26 H 4.915483 6.161688 7.042257 6.471881 7.296846 27 H 5.021035 6.267311 6.869218 6.049557 6.625101 28 H 5.740738 6.973889 7.384731 6.381103 6.722359 29 H 5.567507 6.796309 7.464372 6.705803 7.314169 30 H 7.229083 8.497906 9.280333 8.549322 9.183673 31 H 7.339111 8.615379 9.189309 8.269664 8.691571 32 H 8.051662 9.287521 9.897227 9.039214 9.485422 11 12 13 14 15 11 C 0.000000 12 N 1.326349 0.000000 13 H 4.071269 5.019721 0.000000 14 H 3.677547 2.353324 6.932764 0.000000 15 C 4.794710 3.666579 6.941040 2.120151 0.000000 16 H 5.345337 5.447422 3.693763 6.208977 5.097787 17 H 1.076941 2.031133 4.622000 4.282581 5.684665 18 H 4.442102 5.306843 1.755807 7.119089 6.973236 19 H 6.055106 6.654371 2.783211 8.038874 7.329428 20 C 5.938843 4.687155 8.436431 2.560509 1.526332 21 C 6.409078 5.108960 9.170536 2.813672 2.579742 22 C 7.774847 6.453812 10.663317 4.105184 3.924640 23 O 8.440945 7.138124 11.457383 4.867329 5.014279 24 H 5.127001 4.096594 6.845860 2.767494 1.085690 25 H 4.972088 3.998034 6.709389 2.880724 1.079148 26 H 6.822738 5.623097 8.966048 3.612005 2.115003 27 H 5.943367 4.691711 8.705677 2.612963 2.146348 28 H 5.821839 4.516878 8.912814 2.264012 2.877150 29 H 6.654704 5.420039 9.087532 3.325492 2.788576 30 H 8.468462 7.163294 11.081692 4.836803 4.191788 31 H 7.803535 6.480471 10.910361 4.155976 4.231700 32 H 8.642460 7.369361 11.445243 5.164985 5.136702 16 17 18 19 20 16 H 0.000000 17 H 6.354705 0.000000 18 H 3.464126 5.048581 0.000000 19 H 2.498228 6.841599 2.233828 0.000000 20 C 6.539134 6.703706 8.416400 8.804081 0.000000 21 C 7.584415 7.043116 9.389134 9.831331 1.532392 22 C 8.959020 8.339514 10.807738 11.245552 2.540366 23 O 9.986897 8.899920 11.761425 12.242912 3.789111 24 H 4.862339 6.050906 7.075349 7.188316 2.152690 25 H 4.508116 5.929969 6.504645 6.753787 2.142835 26 H 6.654802 7.649091 8.871093 9.024815 1.086437 27 H 6.962790 6.631626 8.526737 9.103836 1.087067 28 H 7.772189 6.334191 9.215754 9.870758 2.181025 29 H 7.414373 7.336835 9.453473 9.713178 2.152011 30 H 9.037801 9.116627 11.159887 11.412231 2.773825 31 H 9.309360 8.303896 10.931144 11.520066 2.784157 32 H 9.917033 9.140377 11.851871 12.206381 4.054895 21 22 23 24 25 21 C 0.000000 22 C 1.524710 0.000000 23 O 2.436544 1.401469 0.000000 24 H 2.797115 4.198737 5.141476 0.000000 25 H 3.490483 4.675884 5.882317 1.737853 0.000000 26 H 2.144007 2.741825 4.059951 2.475362 2.376131 27 H 2.162986 2.785156 4.075193 3.044913 2.487256 28 H 1.085251 2.124619 2.629646 3.178024 3.873030 29 H 1.088879 2.145311 2.704668 2.565304 3.735634 30 H 2.158831 1.088814 2.058308 4.374531 4.787974 31 H 2.151271 1.082024 1.987361 4.741460 4.876693 32 H 2.635154 1.937610 0.946417 5.062125 6.040265 26 27 28 29 30 26 H 0.000000 27 H 1.740470 0.000000 28 H 3.059273 2.533437 0.000000 29 H 2.494012 3.054220 1.740045 0.000000 30 H 2.528351 3.110577 3.034824 2.503444 0.000000 31 H 3.081806 2.589440 2.475338 3.043207 1.746445 32 H 4.238294 4.554989 2.919537 2.503086 2.326687 31 32 31 H 0.000000 32 H 2.789373 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.722417 -0.251771 -0.130230 2 8 0 5.366094 -1.395282 -0.557384 3 7 0 -1.264145 0.450843 0.262281 4 6 0 0.020161 0.827624 0.170603 5 6 0 1.130085 -0.044888 0.106880 6 7 0 1.286126 -1.417462 0.105524 7 6 0 2.551838 -1.594580 0.016956 8 7 0 3.278137 -0.436665 -0.043023 9 6 0 2.361852 0.568835 0.010438 10 7 0 2.613583 1.875241 -0.021621 11 6 0 1.506721 2.571701 0.038363 12 7 0 0.257074 2.136287 0.127796 13 1 0 4.904348 0.516876 -0.861116 14 1 0 -1.904446 1.212877 0.243024 15 6 0 -1.785299 -0.902238 0.327488 16 1 0 3.024133 -2.553215 -0.034548 17 1 0 1.614511 3.642977 0.014871 18 1 0 5.099852 0.082347 0.828801 19 1 0 5.456853 -2.016111 0.151297 20 6 0 -3.257764 -0.905657 0.729387 21 6 0 -4.212777 -0.299878 -0.304638 22 6 0 -5.673323 -0.409690 0.119019 23 8 0 -6.548202 0.190436 -0.796704 24 1 0 -1.662718 -1.402796 -0.628095 25 1 0 -1.214190 -1.465061 1.049725 26 1 0 -3.536851 -1.942272 0.896375 27 1 0 -3.370090 -0.399680 1.684941 28 1 0 -3.997492 0.748492 -0.484476 29 1 0 -4.077307 -0.808088 -1.258068 30 1 0 -5.940650 -1.452076 0.284807 31 1 0 -5.828927 0.111746 1.054256 32 1 0 -6.489051 -0.251708 -1.631399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2643648 0.1704046 0.1536878 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.8636426509 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.58D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006252 0.000432 0.000409 Ang= 0.72 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) = -809.379640811 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0013 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 0.001632241 0.001057715 -0.000715891 2 8 -0.003665175 -0.000507113 -0.001781344 3 7 0.000665165 0.002832610 0.000656592 4 6 -0.001323012 -0.006915792 -0.000554399 5 6 0.000086201 0.005308796 -0.000971587 6 7 -0.001078731 -0.000850064 0.000375924 7 6 -0.002142415 -0.003020505 -0.000556823 8 7 -0.000720575 0.000576910 -0.000528934 9 6 0.003965296 0.000239458 0.001681158 10 7 -0.001619171 -0.003256754 0.000544016 11 6 -0.001632248 0.006027290 -0.001437823 12 7 0.003325697 0.000920977 0.000456917 13 1 0.000913599 0.000336329 0.000145207 14 1 0.000046125 -0.000377151 0.000408297 15 6 0.001431285 -0.000770213 -0.001039051 16 1 0.000366101 0.000117235 0.000177262 17 1 -0.000690167 -0.000936295 -0.000016144 18 1 -0.000746254 0.000691272 0.000120676 19 1 0.001177890 -0.000000190 0.001817858 20 6 -0.000639337 -0.000141122 -0.000615986 21 6 0.000138774 -0.000502245 -0.000154325 22 6 0.000087067 0.000483500 0.000617991 23 8 0.000523161 0.000398985 0.000178008 24 1 0.000046436 -0.000264642 -0.000319221 25 1 -0.000145592 -0.000742496 0.001244585 26 1 -0.000632323 -0.000067248 0.000290491 27 1 0.000516963 0.000403061 0.000146114 28 1 0.000742553 0.000373834 0.000329052 29 1 -0.000055698 -0.000433741 -0.000240722 30 1 -0.000197180 -0.000380703 -0.000461132 31 1 0.000011533 0.000169173 0.000703726 32 1 -0.000388209 -0.000770869 -0.000500494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006915792 RMS 0.001555349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004884354 RMS 0.000994681 Search for a local minimum. Step number 4 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.03D-03 DEPred=-2.10D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.4270D+00 1.0022D+00 Trust test= 9.69D-01 RLast= 3.34D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00258 0.00319 0.00911 0.01028 Eigenvalues --- 0.01167 0.01223 0.01334 0.01443 0.01627 Eigenvalues --- 0.01649 0.01824 0.02034 0.02134 0.02196 Eigenvalues --- 0.02251 0.02375 0.02521 0.02794 0.03232 Eigenvalues --- 0.03483 0.04283 0.04696 0.04737 0.04787 Eigenvalues --- 0.05454 0.05729 0.06408 0.07812 0.08284 Eigenvalues --- 0.08669 0.09269 0.11679 0.11819 0.12169 Eigenvalues --- 0.12465 0.12743 0.14006 0.14102 0.15822 Eigenvalues --- 0.15989 0.15997 0.16014 0.16269 0.21787 Eigenvalues --- 0.21901 0.21963 0.21975 0.22144 0.22273 Eigenvalues --- 0.23338 0.24086 0.24640 0.24930 0.24997 Eigenvalues --- 0.26297 0.27785 0.28239 0.29044 0.30311 Eigenvalues --- 0.33670 0.33717 0.33722 0.33729 0.33743 Eigenvalues --- 0.33803 0.33843 0.33890 0.33929 0.34571 Eigenvalues --- 0.35816 0.36907 0.38039 0.38319 0.38532 Eigenvalues --- 0.39799 0.40425 0.41026 0.41336 0.42612 Eigenvalues --- 0.45892 0.48935 0.49419 0.49759 0.50572 Eigenvalues --- 0.53109 0.61614 0.68940 0.69820 0.71589 RFO step: Lambda=-1.08695218D-03 EMin= 2.37725066D-03 Quartic linear search produced a step of 0.07647. Iteration 1 RMS(Cart)= 0.03503881 RMS(Int)= 0.00140912 Iteration 2 RMS(Cart)= 0.00160916 RMS(Int)= 0.00002514 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00002462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60782 0.00082 0.00026 0.00143 0.00170 2.60952 R2 2.75650 -0.00146 0.00079 -0.00110 -0.00030 2.75619 R3 2.03364 0.00063 0.00039 0.00215 0.00254 2.03618 R4 2.04740 0.00006 0.00020 0.00020 0.00039 2.04779 R5 1.78866 0.00091 0.00086 0.00269 0.00355 1.79221 R6 2.53520 -0.00211 0.00186 -0.00219 -0.00033 2.53487 R7 1.88125 -0.00048 0.00014 -0.00067 -0.00053 1.88072 R8 2.74283 -0.00017 0.00012 0.00008 0.00020 2.74303 R9 2.67065 -0.00488 0.00030 -0.01376 -0.01345 2.65720 R10 2.51451 0.00224 0.00151 0.00683 0.00834 2.52285 R11 2.61050 0.00216 0.00005 0.00423 0.00428 2.61478 R12 2.60700 -0.00014 0.00143 0.00499 0.00641 2.61342 R13 2.42095 -0.00037 0.00018 0.00010 0.00028 2.42122 R14 2.58546 0.00161 -0.00009 0.00310 0.00301 2.58846 R15 2.02183 -0.00017 -0.00019 -0.00088 -0.00106 2.02076 R16 2.57271 -0.00001 0.00018 0.00012 0.00030 2.57301 R17 2.51489 -0.00095 -0.00095 -0.00554 -0.00649 2.50841 R18 2.47388 0.00385 0.00153 0.00924 0.01077 2.48465 R19 2.50644 -0.00251 0.00123 -0.00459 -0.00335 2.50308 R20 2.03512 -0.00114 0.00012 -0.00262 -0.00250 2.03263 R21 2.88435 -0.00039 0.00011 -0.00158 -0.00147 2.88288 R22 2.05166 0.00041 0.00008 0.00103 0.00110 2.05276 R23 2.03929 0.00145 0.00017 0.00404 0.00421 2.04350 R24 2.89580 -0.00082 -0.00019 -0.00296 -0.00316 2.89265 R25 2.05307 0.00061 0.00025 0.00201 0.00225 2.05532 R26 2.05426 0.00041 0.00014 0.00124 0.00138 2.05564 R27 2.88128 -0.00009 0.00013 0.00004 0.00017 2.88145 R28 2.05083 0.00074 0.00025 0.00232 0.00256 2.05339 R29 2.05768 0.00047 0.00020 0.00152 0.00172 2.05940 R30 2.64839 0.00007 0.00002 -0.00033 -0.00031 2.64809 R31 2.05756 0.00029 0.00017 0.00086 0.00103 2.05860 R32 2.04473 0.00063 0.00031 0.00203 0.00234 2.04707 R33 1.78847 0.00091 0.00082 0.00264 0.00345 1.79192 A1 1.95552 -0.00328 0.00046 -0.01455 -0.01413 1.94139 A2 1.87840 0.00162 -0.00022 0.01152 0.01134 1.88974 A3 1.94662 0.00098 -0.00018 -0.00059 -0.00088 1.94574 A4 1.87395 0.00097 0.00007 0.00833 0.00845 1.88239 A5 1.90827 0.00009 0.00013 -0.00421 -0.00415 1.90411 A6 1.89866 -0.00028 -0.00027 0.00052 0.00024 1.89890 A7 1.93529 -0.00118 0.00008 -0.00890 -0.00882 1.92647 A8 1.98169 0.00177 0.00059 0.00768 0.00813 1.98982 A9 2.22512 -0.00370 0.00047 -0.01476 -0.01443 2.21069 A10 2.07547 0.00191 -0.00112 0.00606 0.00480 2.08027 A11 2.19141 -0.00260 0.00245 -0.00310 -0.00070 2.19071 A12 2.03629 0.00073 -0.00146 -0.00156 -0.00306 2.03322 A13 2.05546 0.00186 -0.00099 0.00479 0.00376 2.05921 A14 2.34926 -0.00146 -0.00027 -0.00460 -0.00487 2.34439 A15 2.01499 0.00047 0.00066 0.00136 0.00202 2.01701 A16 1.91888 0.00099 -0.00039 0.00327 0.00287 1.92175 A17 1.82248 -0.00007 -0.00028 -0.00215 -0.00243 1.82005 A18 1.99380 -0.00132 0.00098 -0.00026 0.00072 1.99452 A19 2.16921 0.00102 -0.00043 0.00296 0.00252 2.17173 A20 2.11982 0.00030 -0.00056 -0.00260 -0.00316 2.11666 A21 2.25947 -0.00162 0.00050 -0.00387 -0.00338 2.25610 A22 2.18355 -0.00030 0.00016 -0.00023 -0.00007 2.18348 A23 1.84010 0.00192 -0.00067 0.00406 0.00339 1.84349 A24 1.84950 -0.00152 0.00035 -0.00489 -0.00454 1.84496 A25 2.22342 -0.00088 0.00036 -0.00258 -0.00222 2.22120 A26 2.21026 0.00240 -0.00071 0.00748 0.00677 2.21702 A27 1.94036 0.00088 -0.00022 0.00212 0.00189 1.94226 A28 2.24599 -0.00129 -0.00019 -0.00173 -0.00193 2.24406 A29 2.03039 0.00048 -0.00143 -0.00341 -0.00484 2.02555 A30 2.00680 0.00081 0.00162 0.00516 0.00676 2.01357 A31 2.08608 -0.00104 0.00038 -0.00386 -0.00347 2.08261 A32 1.93939 -0.00104 -0.00002 -0.00597 -0.00600 1.93340 A33 1.92807 0.00027 0.00000 0.00065 0.00065 1.92872 A34 1.90312 0.00037 -0.00004 0.00285 0.00282 1.90594 A35 1.91733 0.00021 0.00015 -0.00057 -0.00042 1.91691 A36 1.91044 0.00036 0.00019 0.00326 0.00346 1.91390 A37 1.86382 -0.00012 -0.00029 0.00010 -0.00019 1.86363 A38 2.00718 -0.00159 0.00038 -0.00618 -0.00582 2.00136 A39 1.86547 0.00072 -0.00004 0.00694 0.00691 1.87238 A40 1.90720 0.00028 0.00017 -0.00380 -0.00366 1.90354 A41 1.89738 0.00050 -0.00002 0.00585 0.00584 1.90322 A42 1.92277 0.00038 0.00044 -0.00193 -0.00154 1.92123 A43 1.85715 -0.00018 -0.00104 -0.00008 -0.00112 1.85603 A44 1.96170 -0.00020 0.00069 0.00177 0.00246 1.96416 A45 1.94988 -0.00030 0.00030 -0.00346 -0.00317 1.94671 A46 1.90583 0.00006 0.00004 0.00025 0.00029 1.90612 A47 1.88141 0.00027 -0.00005 0.00035 0.00030 1.88171 A48 1.90589 0.00009 -0.00000 0.00141 0.00140 1.90729 A49 1.85572 0.00010 -0.00107 -0.00035 -0.00142 1.85430 A50 1.96665 -0.00066 0.00031 -0.00108 -0.00077 1.96587 A51 1.92458 0.00007 0.00020 -0.00145 -0.00126 1.92332 A52 1.92113 0.00002 -0.00022 0.00139 0.00117 1.92230 A53 1.93497 -0.00003 0.00029 -0.00342 -0.00313 1.93183 A54 1.84277 0.00057 -0.00006 0.00429 0.00423 1.84699 A55 1.86967 0.00008 -0.00060 0.00065 0.00006 1.86973 A56 1.91474 -0.00048 0.00012 -0.00415 -0.00403 1.91071 D1 -1.37704 -0.00040 -0.01036 -0.09641 -0.10680 -1.48384 D2 2.84995 -0.00072 -0.01057 -0.10545 -0.11600 2.73395 D3 0.76869 -0.00197 -0.00999 -0.11300 -0.12298 0.64571 D4 0.32308 -0.00105 -0.00255 -0.05449 -0.05701 0.26608 D5 -2.83208 -0.00112 -0.00272 -0.05912 -0.06179 -2.89387 D6 2.38193 -0.00034 -0.00251 -0.04352 -0.04605 2.33589 D7 -0.77323 -0.00041 -0.00268 -0.04815 -0.05083 -0.82405 D8 -1.84419 -0.00008 -0.00273 -0.04049 -0.04326 -1.88745 D9 1.28384 -0.00015 -0.00289 -0.04512 -0.04804 1.23579 D10 -3.08399 -0.00035 0.00416 -0.00991 -0.00571 -3.08970 D11 0.04934 0.00002 0.00330 0.00896 0.01225 0.06159 D12 0.01080 -0.00059 0.00138 -0.03606 -0.03468 -0.02388 D13 -3.13906 -0.00021 0.00051 -0.01720 -0.01672 3.12740 D14 2.92494 0.00038 0.00351 0.03651 0.04001 2.96494 D15 -1.22551 0.00013 0.00369 0.03215 0.03583 -1.18968 D16 0.81766 0.00035 0.00332 0.03435 0.03766 0.85532 D17 -0.26568 0.00012 0.00061 0.00911 0.00973 -0.25595 D18 1.86706 -0.00013 0.00078 0.00476 0.00555 1.87261 D19 -2.37296 0.00009 0.00041 0.00696 0.00738 -2.36557 D20 0.00870 0.00012 0.00019 0.00865 0.00885 0.01755 D21 3.13739 0.00023 -0.00068 0.01153 0.01085 -3.13494 D22 -3.12454 -0.00025 0.00107 -0.01038 -0.00933 -3.13387 D23 0.00415 -0.00015 0.00019 -0.00750 -0.00732 -0.00318 D24 3.14055 -0.00015 0.00035 -0.00736 -0.00704 3.13351 D25 -0.00865 0.00018 -0.00046 0.00995 0.00950 0.00085 D26 3.13280 -0.00003 -0.00055 -0.00247 -0.00302 3.12978 D27 0.00360 -0.00013 0.00028 -0.00523 -0.00495 -0.00135 D28 -3.13741 0.00010 0.00028 0.00391 0.00418 -3.13323 D29 0.00647 0.00000 0.00037 0.00008 0.00046 0.00692 D30 -0.00559 0.00016 -0.00038 0.00603 0.00565 0.00006 D31 3.13829 0.00007 -0.00029 0.00221 0.00193 3.14021 D32 -0.00019 0.00006 -0.00008 0.00247 0.00239 0.00219 D33 -3.11364 -0.00004 0.00047 -0.00127 -0.00081 -3.11444 D34 3.12683 -0.00003 -0.00029 -0.00276 -0.00304 3.12379 D35 -0.00325 0.00004 -0.00016 0.00118 0.00103 -0.00222 D36 -0.04203 0.00007 -0.00083 0.00096 0.00014 -0.04189 D37 3.11108 0.00014 -0.00069 0.00490 0.00421 3.11529 D38 -3.12555 -0.00004 0.00044 -0.00057 -0.00011 -3.12567 D39 0.01378 0.00005 0.00036 0.00320 0.00358 0.01736 D40 0.00517 -0.00012 0.00032 -0.00432 -0.00400 0.00117 D41 -3.13868 -0.00003 0.00023 -0.00055 -0.00031 -3.13898 D42 -0.01114 0.00011 -0.00059 0.00455 0.00397 -0.00717 D43 3.13319 -0.00000 -0.00048 -0.00001 -0.00050 3.13269 D44 0.00612 -0.00008 0.00029 -0.00206 -0.00176 0.00436 D45 -3.13815 0.00008 0.00007 0.00484 0.00491 -3.13324 D46 0.00350 -0.00007 0.00023 -0.00532 -0.00508 -0.00158 D47 -3.13544 -0.00022 0.00043 -0.01212 -0.01170 3.13605 D48 1.17319 -0.00028 0.00413 -0.00098 0.00316 1.17635 D49 -3.00230 -0.00013 0.00430 0.00759 0.01189 -2.99041 D50 -0.99934 0.00017 0.00314 0.00925 0.01239 -0.98695 D51 -0.96576 -0.00007 0.00404 0.00261 0.00666 -0.95910 D52 1.14193 0.00008 0.00421 0.01118 0.01539 1.15732 D53 -3.13829 0.00039 0.00305 0.01284 0.01588 -3.12241 D54 -3.00703 -0.00025 0.00419 0.00091 0.00511 -3.00193 D55 -0.89934 -0.00010 0.00437 0.00947 0.01384 -0.88550 D56 1.10363 0.00020 0.00321 0.01114 0.01433 1.11796 D57 3.08116 0.00025 -0.00203 -0.00122 -0.00325 3.07791 D58 -1.08437 0.00024 -0.00139 -0.00200 -0.00340 -1.08777 D59 0.96338 0.00022 -0.00250 -0.00435 -0.00686 0.95652 D60 0.99102 0.00000 -0.00220 -0.01035 -0.01255 0.97847 D61 3.10868 -0.00001 -0.00156 -0.01114 -0.01270 3.09598 D62 -1.12675 -0.00003 -0.00268 -0.01348 -0.01616 -1.14291 D63 -1.03770 -0.00028 -0.00118 -0.01254 -0.01371 -1.05141 D64 1.07996 -0.00029 -0.00054 -0.01333 -0.01386 1.06610 D65 3.12771 -0.00031 -0.00165 -0.01567 -0.01732 3.11039 D66 3.09944 0.00013 -0.00070 -0.00319 -0.00389 3.09555 D67 -1.01148 -0.00034 0.00006 -0.00957 -0.00950 -1.02099 D68 1.04762 -0.00018 -0.00068 -0.00880 -0.00948 1.03814 D69 0.94307 0.00045 -0.00149 -0.00022 -0.00171 0.94137 D70 3.11534 -0.00002 -0.00073 -0.00659 -0.00732 3.10802 D71 -1.10874 0.00014 -0.00147 -0.00583 -0.00730 -1.11604 D72 -1.06601 0.00015 -0.00020 -0.00072 -0.00092 -1.06692 D73 1.10626 -0.00032 0.00056 -0.00710 -0.00653 1.09973 D74 -3.11782 -0.00017 -0.00018 -0.00633 -0.00651 -3.12433 D75 1.09055 0.00002 0.00136 0.01222 0.01357 1.10412 D76 -1.07600 0.00045 0.00064 0.01754 0.01817 -1.05783 D77 -3.09510 0.00004 0.00123 0.01607 0.01730 -3.07779 Item Value Threshold Converged? Maximum Force 0.004884 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.144360 0.001800 NO RMS Displacement 0.034886 0.001200 NO Predicted change in Energy=-5.768912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.019138 -5.070445 1.801933 2 8 0 6.785461 -6.430539 1.752751 3 7 0 2.935950 -0.842982 0.433859 4 6 0 4.156288 -1.351317 0.661258 5 6 0 4.434786 -2.687890 0.997728 6 7 0 3.661429 -3.821478 1.175126 7 6 0 4.507764 -4.739884 1.461245 8 7 0 5.809586 -4.315246 1.495463 9 6 0 5.770309 -2.987737 1.195343 10 7 0 6.801890 -2.156833 1.109286 11 6 0 6.411417 -0.942765 0.789419 12 7 0 5.182226 -0.502290 0.566780 13 1 0 7.758112 -4.827420 1.056371 14 1 0 2.940278 0.114505 0.162401 15 6 0 1.677217 -1.565358 0.461317 16 1 0 4.252658 -5.762934 1.639518 17 1 0 7.189596 -0.206756 0.691001 18 1 0 7.390288 -4.766421 2.773581 19 1 0 6.441637 -6.736753 2.581889 20 6 0 0.497732 -0.599815 0.399194 21 6 0 0.354158 0.148839 -0.928215 22 6 0 -0.888075 1.032102 -0.969667 23 8 0 -0.990335 1.763452 -2.160604 24 1 0 1.623018 -2.267056 -0.366130 25 1 0 1.621946 -2.149199 1.369857 26 1 0 -0.404519 -1.179991 0.578854 27 1 0 0.574815 0.108630 1.221064 28 1 0 1.216919 0.779078 -1.126100 29 1 0 0.310120 -0.572558 -1.743867 30 1 0 -1.782395 0.431165 -0.809125 31 1 0 -0.850219 1.766558 -0.174304 32 1 0 -1.084196 1.166337 -2.891229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380899 0.000000 3 N 6.034525 6.912237 0.000000 4 C 4.830006 5.822577 1.341395 0.000000 5 C 3.605854 4.483655 2.442979 1.406129 0.000000 6 N 3.636896 4.111013 3.153924 2.571117 1.383682 7 C 2.555843 2.851525 4.325734 3.499414 2.104959 8 N 1.458514 2.343714 4.630487 3.494877 2.187717 9 C 2.503038 3.632372 3.635027 2.359699 1.382961 10 N 3.002680 4.321908 4.138587 2.801570 2.428507 11 C 4.293279 5.584227 3.495033 2.295419 2.644981 12 N 5.076208 6.254681 2.275851 1.335037 2.349730 13 H 1.077499 2.000247 6.286216 5.021209 3.952913 14 H 6.797710 7.755788 0.995233 1.968800 3.284013 15 C 6.528323 7.171607 1.451547 2.496313 3.025227 16 H 2.856454 2.621757 5.233858 4.519806 3.146580 17 H 4.991863 6.326620 4.308644 3.242200 3.720092 18 H 1.083643 2.043819 6.380345 5.155928 4.026032 19 H 1.928321 0.948394 7.186127 6.157481 4.788561 20 C 8.030127 8.681302 2.450559 3.744124 4.496520 21 C 8.894751 9.583186 3.082954 4.385554 5.329898 22 C 10.365658 11.044715 4.484305 5.812590 6.785413 23 O 11.249689 11.954867 5.379632 6.644729 7.695547 24 H 6.455818 6.962404 2.095653 2.882978 3.153292 25 H 6.152239 6.718510 2.075789 2.749839 2.888033 26 H 8.470078 8.980095 3.360555 4.564768 5.086068 27 H 8.287914 9.034133 2.664623 3.907912 4.771769 28 H 8.743914 9.553797 2.831893 4.046371 5.185092 29 H 8.821258 9.405972 3.422075 4.602618 5.385521 30 H 10.702911 11.271839 5.042939 6.372380 7.186554 31 H 10.610226 11.367038 4.638387 5.956880 7.010495 32 H 11.251099 11.883206 5.590630 6.813327 7.774202 6 7 8 9 10 6 N 0.000000 7 C 1.281256 0.000000 8 N 2.227331 1.369755 0.000000 9 C 2.267798 2.175946 1.361578 0.000000 10 N 3.554979 3.472613 2.406771 1.327391 0.000000 11 C 3.999775 4.300390 3.497760 2.181216 1.314818 12 N 3.701341 4.383169 3.974251 2.630281 2.378053 13 H 4.220051 3.276636 2.062007 2.712030 2.837110 14 H 4.127667 5.263944 5.443591 4.324343 4.579041 15 C 3.088154 4.369150 5.070288 4.394924 5.199228 16 H 2.081938 1.069342 2.130863 3.194100 4.447887 17 H 5.074304 5.323039 4.408092 3.162687 2.031767 18 H 4.165617 3.167313 2.082249 2.877305 3.150562 19 H 4.267010 2.997198 2.728279 4.053186 4.824315 20 C 4.581502 5.860758 6.574347 5.842610 6.532300 21 C 5.579024 6.845552 7.454125 6.609259 7.144284 22 C 6.989661 8.266816 8.917941 8.073441 8.580613 23 O 7.997340 9.254203 9.826308 8.918659 9.315556 24 H 2.991123 4.216152 5.018761 4.489722 5.386067 25 H 2.644604 3.879168 4.716340 4.235860 5.186499 26 H 4.885174 6.130414 7.020335 6.463474 7.291633 27 H 4.997504 6.247709 6.859213 6.048248 6.627313 28 H 5.695295 6.926973 7.342842 6.349122 6.693910 29 H 5.505204 6.727523 7.398993 6.654750 7.265912 30 H 7.187311 8.453427 9.245416 8.529368 9.168860 31 H 7.307673 8.585848 9.172212 8.265025 8.694560 32 H 7.995905 9.224831 9.839464 8.996702 9.446583 11 12 13 14 15 11 C 0.000000 12 N 1.324574 0.000000 13 H 4.120121 5.057829 0.000000 14 H 3.682360 2.360146 6.959405 0.000000 15 C 4.786222 3.664194 6.926212 2.122878 0.000000 16 H 5.349481 5.448784 3.674704 6.200686 5.063665 17 H 1.075620 2.032807 4.669822 4.294104 5.681978 18 H 4.417627 5.284726 1.757221 7.102414 6.944965 19 H 6.064995 6.671980 2.775944 8.065555 7.344376 20 C 5.936460 4.688505 8.427196 2.555848 1.525555 21 C 6.390012 5.096001 9.138942 2.806892 2.572889 22 C 7.763831 6.446982 10.639331 4.096322 3.921127 23 O 8.414997 7.118477 11.415947 4.854390 5.007123 24 H 5.100765 4.080770 6.798408 2.772427 1.086272 25 H 4.973070 4.004102 6.702512 2.884494 1.081374 26 H 6.823313 5.627712 8.953228 3.610654 2.120365 27 H 5.946232 4.693565 8.717308 2.591567 2.143535 28 H 5.797997 4.497933 8.887249 2.252079 2.868475 29 H 6.616677 5.392721 9.023179 3.320188 2.778029 30 H 8.460590 7.160335 11.052332 4.831954 4.191544 31 H 7.810285 6.487471 10.913224 4.148557 4.230084 32 H 8.612764 7.349162 11.388375 5.160175 5.130997 16 17 18 19 20 16 H 0.000000 17 H 6.355817 0.000000 18 H 3.481933 5.016768 0.000000 19 H 2.574493 6.839281 2.195197 0.000000 20 C 6.503513 6.709746 8.396764 8.817947 0.000000 21 C 7.532637 7.033600 9.347203 9.838172 1.530722 22 C 8.911089 8.339146 10.778036 11.255814 2.541140 23 O 9.928565 8.883954 11.714105 12.246589 3.788395 24 H 4.812359 6.029026 7.026095 7.203340 2.152134 25 H 4.477996 5.935710 6.487993 6.763438 2.146307 26 H 6.619492 7.657045 8.856541 9.042102 1.087630 27 H 6.940959 6.643475 8.522154 9.117605 1.087799 28 H 7.724136 6.320332 9.168999 9.875960 2.178324 29 H 7.343766 7.306817 9.387470 9.711074 2.151430 30 H 8.988024 9.118878 11.135025 11.424217 2.778836 31 H 9.274835 8.323542 10.921346 11.535774 2.783090 32 H 9.850101 9.119945 11.794260 12.208687 4.055696 21 22 23 24 25 21 C 0.000000 22 C 1.524800 0.000000 23 O 2.435861 1.401307 0.000000 24 H 2.786125 4.189784 5.127840 0.000000 25 H 3.488467 4.679130 5.881922 1.739983 0.000000 26 H 2.147705 2.743192 4.063455 2.487089 2.381514 27 H 2.160950 2.791442 4.077230 3.043321 2.493274 28 H 1.086608 2.125910 2.628909 3.165660 3.868934 29 H 1.089790 2.147090 2.705882 2.548172 3.728533 30 H 2.158413 1.089362 2.056416 4.367319 4.795391 31 H 2.153118 1.083263 1.991238 4.735371 4.881515 32 H 2.637724 1.936203 0.948245 5.049091 6.039275 26 27 28 29 30 26 H 0.000000 27 H 1.741285 0.000000 28 H 3.061680 2.524079 0.000000 29 H 2.504939 3.053670 1.740931 0.000000 30 H 2.533940 3.127640 3.036018 2.501964 0.000000 31 H 3.073767 2.593550 2.480744 3.046536 1.747919 32 H 4.243665 4.558729 2.925881 2.506854 2.315840 31 32 31 H 0.000000 32 H 2.792255 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.707434 -0.264775 -0.173023 2 8 0 5.325869 -1.445671 -0.533446 3 7 0 -1.263509 0.466185 0.305555 4 6 0 0.019174 0.839968 0.185757 5 6 0 1.120501 -0.031190 0.112531 6 7 0 1.266773 -1.407112 0.116697 7 6 0 2.530187 -1.590972 0.008995 8 7 0 3.262967 -0.436154 -0.066213 9 6 0 2.356858 0.578037 -0.000802 10 7 0 2.610599 1.880366 -0.039812 11 6 0 1.503056 2.584865 0.036176 12 7 0 0.255450 2.153278 0.144382 13 1 0 4.897501 0.464798 -0.942830 14 1 0 -1.908749 1.223841 0.294962 15 6 0 -1.769046 -0.893585 0.354995 16 1 0 2.999186 -2.550512 -0.044078 17 1 0 1.619755 3.653627 0.003208 18 1 0 5.090230 0.112582 0.767908 19 1 0 5.493822 -1.977928 0.233331 20 6 0 -3.244162 -0.908676 0.743741 21 6 0 -4.186312 -0.304755 -0.300646 22 6 0 -5.653474 -0.424694 0.096924 23 8 0 -6.514315 0.179599 -0.829058 24 1 0 -1.635897 -1.384230 -0.604967 25 1 0 -1.196757 -1.459776 1.076994 26 1 0 -3.522480 -1.946025 0.915166 27 1 0 -3.365820 -0.397692 1.696317 28 1 0 -3.972659 0.747126 -0.469812 29 1 0 -4.030385 -0.805004 -1.256198 30 1 0 -5.919136 -1.470955 0.243452 31 1 0 -5.827747 0.083458 1.037599 32 1 0 -6.444549 -0.266016 -1.663162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2452104 0.1719622 0.1548309 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1181.1266957246 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.50D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001974 0.000063 0.000236 Ang= 0.23 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) = -809.380380919 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0013 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 -0.000113625 0.000821722 -0.000060369 2 8 -0.002344731 -0.001080226 0.001259482 3 7 0.000229639 0.000025541 0.000425905 4 6 -0.000171965 0.000474724 0.000778183 5 6 0.001197211 0.001497733 -0.000153419 6 7 0.001882000 -0.000752412 -0.000060878 7 6 -0.001902492 -0.002327745 -0.000511677 8 7 0.000337041 0.001514854 -0.000032934 9 6 -0.001152213 -0.000701391 0.000427617 10 7 -0.000710716 0.000895297 -0.000163465 11 6 -0.001753369 0.000670261 -0.000883632 12 7 0.003029851 -0.001374388 -0.000017981 13 1 -0.000078667 -0.000210516 0.000068249 14 1 0.000305673 -0.000393991 0.000382600 15 6 0.000294556 -0.000681858 -0.000539443 16 1 0.000425447 -0.000093124 0.000185417 17 1 -0.000509987 0.000183729 0.000266577 18 1 -0.000009352 0.000738293 -0.000490016 19 1 0.001289764 0.000271731 -0.001001794 20 6 -0.001012015 0.000029604 0.000851899 21 6 0.000600636 0.000195071 -0.001247678 22 6 -0.000455776 -0.000078947 0.001043808 23 8 0.000364069 -0.000736581 -0.001302394 24 1 0.000211806 -0.000097860 0.000150294 25 1 0.000052725 0.000455038 -0.000138614 26 1 0.000212465 0.000147303 -0.000279448 27 1 0.000111132 0.000132464 -0.000074747 28 1 -0.000176687 -0.000060055 0.000354350 29 1 -0.000285898 0.000069473 0.000175096 30 1 0.000137247 -0.000149659 -0.000081870 31 1 0.000075254 -0.000187105 -0.000222605 32 1 -0.000079023 0.000803019 0.000893486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029851 RMS 0.000812720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003119543 RMS 0.000501451 Search for a local minimum. Step number 5 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -7.40D-04 DEPred=-5.77D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.6855D+00 7.8584D-01 Trust test= 1.28D+00 RLast= 2.62D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00258 0.00318 0.00455 0.01024 Eigenvalues --- 0.01172 0.01283 0.01333 0.01445 0.01632 Eigenvalues --- 0.01730 0.01845 0.02055 0.02138 0.02199 Eigenvalues --- 0.02258 0.02376 0.02562 0.02797 0.03287 Eigenvalues --- 0.03468 0.04325 0.04712 0.04765 0.04793 Eigenvalues --- 0.05456 0.05731 0.06567 0.07818 0.08312 Eigenvalues --- 0.08622 0.09225 0.11605 0.11785 0.12184 Eigenvalues --- 0.12422 0.12708 0.14005 0.14041 0.15833 Eigenvalues --- 0.15974 0.16003 0.16144 0.16398 0.21817 Eigenvalues --- 0.21876 0.21963 0.22018 0.22139 0.22488 Eigenvalues --- 0.23461 0.24110 0.24808 0.24917 0.25516 Eigenvalues --- 0.26633 0.28089 0.28322 0.29063 0.30293 Eigenvalues --- 0.33669 0.33715 0.33723 0.33732 0.33748 Eigenvalues --- 0.33803 0.33843 0.33889 0.33930 0.34658 Eigenvalues --- 0.35896 0.37888 0.38276 0.38303 0.38833 Eigenvalues --- 0.39718 0.40473 0.40716 0.41402 0.42661 Eigenvalues --- 0.45924 0.49223 0.49475 0.49741 0.50621 Eigenvalues --- 0.53205 0.62265 0.69667 0.71019 0.75236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.18247767D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.37170 -1.37170 Iteration 1 RMS(Cart)= 0.06543336 RMS(Int)= 0.00331259 Iteration 2 RMS(Cart)= 0.00401063 RMS(Int)= 0.00008013 Iteration 3 RMS(Cart)= 0.00003088 RMS(Int)= 0.00007745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60952 0.00097 0.00233 0.00258 0.00491 2.61443 R2 2.75619 -0.00137 -0.00042 -0.00221 -0.00263 2.75356 R3 2.03618 -0.00015 0.00348 -0.00188 0.00160 2.03778 R4 2.04779 -0.00024 0.00054 -0.00093 -0.00039 2.04740 R5 1.79221 -0.00143 0.00487 -0.00525 -0.00038 1.79183 R6 2.53487 -0.00080 -0.00045 0.00275 0.00230 2.53717 R7 1.88072 -0.00048 -0.00073 -0.00062 -0.00136 1.87936 R8 2.74303 0.00003 0.00027 0.00043 0.00071 2.74373 R9 2.65720 -0.00058 -0.01845 0.01014 -0.00831 2.64889 R10 2.52285 -0.00002 0.01144 -0.00281 0.00864 2.53150 R11 2.61478 0.00101 0.00587 -0.00042 0.00545 2.62023 R12 2.61342 -0.00188 0.00880 -0.00504 0.00374 2.61716 R13 2.42122 -0.00079 0.00038 -0.00107 -0.00069 2.42054 R14 2.58846 0.00029 0.00412 -0.00165 0.00248 2.59094 R15 2.02076 0.00002 -0.00146 0.00038 -0.00108 2.01968 R16 2.57301 -0.00032 0.00041 -0.00090 -0.00049 2.57252 R17 2.50841 0.00035 -0.00890 0.00330 -0.00561 2.50279 R18 2.48465 -0.00038 0.01477 -0.00561 0.00916 2.49380 R19 2.50308 -0.00312 -0.00460 -0.00549 -0.01008 2.49300 R20 2.03263 -0.00027 -0.00343 0.00146 -0.00196 2.03066 R21 2.88288 0.00049 -0.00201 0.00422 0.00220 2.88509 R22 2.05276 -0.00006 0.00151 -0.00112 0.00038 2.05314 R23 2.04350 -0.00036 0.00577 -0.00503 0.00073 2.04424 R24 2.89265 0.00025 -0.00433 0.00371 -0.00062 2.89203 R25 2.05532 -0.00030 0.00309 -0.00269 0.00040 2.05573 R26 2.05564 0.00004 0.00190 -0.00070 0.00120 2.05684 R27 2.88145 -0.00025 0.00023 -0.00095 -0.00072 2.88074 R28 2.05339 -0.00024 0.00352 -0.00272 0.00080 2.05419 R29 2.05940 -0.00017 0.00236 -0.00175 0.00061 2.06001 R30 2.64809 0.00036 -0.00042 0.00151 0.00108 2.64917 R31 2.05860 -0.00004 0.00142 -0.00072 0.00070 2.05930 R32 2.04707 -0.00029 0.00321 -0.00258 0.00063 2.04770 R33 1.79192 -0.00119 0.00474 -0.00450 0.00024 1.79217 A1 1.94139 -0.00092 -0.01938 0.00755 -0.01189 1.92950 A2 1.88974 0.00047 0.01555 -0.00575 0.00986 1.89960 A3 1.94574 0.00054 -0.00120 0.00451 0.00312 1.94886 A4 1.88239 0.00012 0.01159 -0.00642 0.00525 1.88764 A5 1.90411 -0.00004 -0.00570 0.00213 -0.00368 1.90043 A6 1.89890 -0.00016 0.00034 -0.00268 -0.00235 1.89655 A7 1.92647 0.00009 -0.01210 0.00789 -0.00420 1.92227 A8 1.98982 -0.00015 0.01115 -0.00811 0.00253 1.99235 A9 2.21069 -0.00034 -0.01980 0.01161 -0.00870 2.20199 A10 2.08027 0.00048 0.00658 -0.00406 0.00202 2.08229 A11 2.19071 -0.00054 -0.00096 0.00558 0.00446 2.19517 A12 2.03322 0.00038 -0.00420 0.00002 -0.00434 2.02888 A13 2.05921 0.00016 0.00515 -0.00521 -0.00017 2.05904 A14 2.34439 0.00052 -0.00668 0.00720 0.00053 2.34491 A15 2.01701 -0.00014 0.00276 -0.00052 0.00225 2.01925 A16 1.92175 -0.00038 0.00394 -0.00673 -0.00281 1.91894 A17 1.82005 0.00106 -0.00333 0.00800 0.00465 1.82470 A18 1.99452 -0.00173 0.00099 -0.00680 -0.00583 1.98869 A19 2.17173 0.00133 0.00346 0.00553 0.00899 2.18072 A20 2.11666 0.00040 -0.00434 0.00116 -0.00318 2.11349 A21 2.25610 -0.00124 -0.00463 -0.00259 -0.00722 2.24888 A22 2.18348 0.00011 -0.00009 0.00135 0.00126 2.18475 A23 1.84349 0.00113 0.00465 0.00131 0.00596 1.84945 A24 1.84496 -0.00008 -0.00623 0.00423 -0.00202 1.84294 A25 2.22120 -0.00049 -0.00305 0.00039 -0.00267 2.21853 A26 2.21702 0.00057 0.00928 -0.00461 0.00468 2.22170 A27 1.94226 0.00047 0.00260 -0.00022 0.00237 1.94463 A28 2.24406 -0.00023 -0.00264 0.00061 -0.00210 2.24197 A29 2.02555 0.00054 -0.00664 0.00418 -0.00255 2.02299 A30 2.01357 -0.00030 0.00928 -0.00469 0.00450 2.01807 A31 2.08261 0.00023 -0.00476 0.00491 0.00020 2.08281 A32 1.93340 0.00033 -0.00822 0.00711 -0.00112 1.93228 A33 1.92872 -0.00016 0.00089 -0.00145 -0.00058 1.92814 A34 1.90594 -0.00020 0.00386 -0.00528 -0.00141 1.90453 A35 1.91691 0.00000 -0.00058 0.00188 0.00129 1.91820 A36 1.91390 -0.00006 0.00474 -0.00267 0.00208 1.91598 A37 1.86363 0.00008 -0.00026 0.00005 -0.00021 1.86342 A38 2.00136 -0.00033 -0.00798 0.00344 -0.00457 1.99679 A39 1.87238 0.00016 0.00948 -0.00488 0.00462 1.87700 A40 1.90354 0.00013 -0.00502 0.00433 -0.00074 1.90281 A41 1.90322 -0.00002 0.00800 -0.00660 0.00142 1.90463 A42 1.92123 0.00005 -0.00211 0.00193 -0.00023 1.92100 A43 1.85603 0.00005 -0.00153 0.00144 -0.00007 1.85596 A44 1.96416 -0.00034 0.00337 -0.00310 0.00027 1.96443 A45 1.94671 -0.00006 -0.00435 0.00158 -0.00276 1.94395 A46 1.90612 0.00017 0.00040 0.00111 0.00150 1.90762 A47 1.88171 0.00018 0.00041 0.00010 0.00051 1.88222 A48 1.90729 -0.00003 0.00192 -0.00267 -0.00076 1.90654 A49 1.85430 0.00010 -0.00195 0.00324 0.00129 1.85560 A50 1.96587 -0.00046 -0.00106 -0.00139 -0.00246 1.96341 A51 1.92332 0.00000 -0.00172 0.00111 -0.00062 1.92270 A52 1.92230 0.00001 0.00160 -0.00199 -0.00039 1.92192 A53 1.93183 0.00024 -0.00430 0.00499 0.00069 1.93252 A54 1.84699 0.00017 0.00580 -0.00357 0.00222 1.84922 A55 1.86973 0.00007 0.00008 0.00073 0.00082 1.87054 A56 1.91071 0.00012 -0.00553 0.00427 -0.00126 1.90945 D1 -1.48384 -0.00039 -0.14650 0.00916 -0.13741 -1.62126 D2 2.73395 -0.00029 -0.15912 0.01615 -0.14290 2.59105 D3 0.64571 -0.00071 -0.16870 0.02041 -0.14829 0.49742 D4 0.26608 -0.00061 -0.07820 -0.02815 -0.10627 0.15980 D5 -2.89387 -0.00057 -0.08476 -0.02175 -0.10641 -3.00027 D6 2.33589 -0.00050 -0.06316 -0.03476 -0.09795 2.23794 D7 -0.82405 -0.00046 -0.06972 -0.02836 -0.09808 -0.92214 D8 -1.88745 -0.00065 -0.05934 -0.04040 -0.09983 -1.98728 D9 1.23579 -0.00061 -0.06590 -0.03400 -0.09996 1.13583 D10 -3.08970 0.00012 -0.00784 0.02919 0.02137 -3.06833 D11 0.06159 -0.00024 0.01681 -0.01970 -0.00291 0.05868 D12 -0.02388 -0.00008 -0.04758 0.02013 -0.02743 -0.05131 D13 3.12740 -0.00043 -0.02294 -0.02876 -0.05171 3.07570 D14 2.96494 0.00028 0.05488 0.01745 0.07231 3.03725 D15 -1.18968 0.00039 0.04915 0.02365 0.07279 -1.11690 D16 0.85532 0.00027 0.05166 0.01971 0.07135 0.92666 D17 -0.25595 0.00005 0.01335 0.00786 0.02122 -0.23472 D18 1.87261 0.00016 0.00762 0.01407 0.02170 1.89431 D19 -2.36557 0.00004 0.01012 0.01012 0.02026 -2.34531 D20 0.01755 -0.00016 0.01213 -0.02171 -0.00959 0.00795 D21 -3.13494 -0.00020 0.01488 -0.02854 -0.01368 3.13456 D22 -3.13387 0.00020 -0.01280 0.02786 0.01504 -3.11883 D23 -0.00318 0.00016 -0.01005 0.02103 0.01095 0.00778 D24 3.13351 0.00017 -0.00965 0.02021 0.01048 -3.13920 D25 0.00085 -0.00015 0.01303 -0.02492 -0.01185 -0.01100 D26 3.12978 0.00015 -0.00415 0.01060 0.00647 3.13625 D27 -0.00135 0.00019 -0.00679 0.01714 0.01037 0.00902 D28 -3.13323 -0.00016 0.00573 -0.01250 -0.00676 -3.13999 D29 0.00692 -0.00003 0.00063 -0.00078 -0.00016 0.00676 D30 0.00006 -0.00019 0.00775 -0.01762 -0.00986 -0.00980 D31 3.14021 -0.00006 0.00264 -0.00591 -0.00326 3.13695 D32 0.00219 -0.00013 0.00327 -0.01027 -0.00701 -0.00482 D33 -3.11444 -0.00011 -0.00110 -0.00525 -0.00636 -3.12080 D34 3.12379 0.00005 -0.00417 0.00510 0.00094 3.12473 D35 -0.00222 0.00002 0.00142 -0.00035 0.00107 -0.00115 D36 -0.04189 0.00005 0.00019 0.00033 0.00052 -0.04137 D37 3.11529 0.00002 0.00578 -0.00512 0.00065 3.11594 D38 -3.12567 0.00009 -0.00016 0.00578 0.00564 -3.12002 D39 0.01736 -0.00003 0.00491 -0.00590 -0.00096 0.01639 D40 0.00117 0.00011 -0.00549 0.01089 0.00542 0.00660 D41 -3.13898 -0.00002 -0.00042 -0.00079 -0.00118 -3.14017 D42 -0.00717 -0.00011 0.00545 -0.01451 -0.00906 -0.01622 D43 3.13269 0.00004 -0.00068 -0.00037 -0.00107 3.13162 D44 0.00436 0.00014 -0.00242 0.01102 0.00862 0.01298 D45 -3.13324 -0.00025 0.00673 -0.02198 -0.01522 3.13472 D46 -0.00158 -0.00001 -0.00697 0.00862 0.00166 0.00008 D47 3.13605 0.00038 -0.01604 0.04145 0.02544 -3.12170 D48 1.17635 0.00005 0.00434 0.00845 0.01281 1.18916 D49 -2.99041 -0.00008 0.01631 -0.00130 0.01502 -2.97540 D50 -0.98695 0.00012 0.01699 0.00000 0.01698 -0.96997 D51 -0.95910 0.00003 0.00914 0.00426 0.01341 -0.94570 D52 1.15732 -0.00010 0.02111 -0.00549 0.01562 1.17294 D53 -3.12241 0.00011 0.02179 -0.00419 0.01759 -3.10482 D54 -3.00193 -0.00003 0.00701 0.00467 0.01169 -2.99024 D55 -0.88550 -0.00016 0.01898 -0.00508 0.01390 -0.87161 D56 1.11796 0.00005 0.01966 -0.00378 0.01586 1.13382 D57 3.07791 -0.00003 -0.00446 -0.00315 -0.00761 3.07030 D58 -1.08777 -0.00008 -0.00466 -0.00408 -0.00876 -1.09652 D59 0.95652 0.00011 -0.00940 0.00153 -0.00788 0.94864 D60 0.97847 0.00000 -0.01722 0.00568 -0.01153 0.96694 D61 3.09598 -0.00005 -0.01742 0.00474 -0.01268 3.08330 D62 -1.14291 0.00015 -0.02216 0.01036 -0.01180 -1.15472 D63 -1.05141 -0.00007 -0.01881 0.00667 -0.01213 -1.06354 D64 1.06610 -0.00012 -0.01902 0.00573 -0.01328 1.05282 D65 3.11039 0.00007 -0.02376 0.01135 -0.01240 3.09798 D66 3.09555 -0.00007 -0.00534 -0.00275 -0.00809 3.08746 D67 -1.02099 -0.00010 -0.01303 0.00359 -0.00944 -1.03043 D68 1.03814 0.00000 -0.01301 0.00395 -0.00906 1.02909 D69 0.94137 0.00010 -0.00234 -0.00278 -0.00512 0.93624 D70 3.10802 0.00007 -0.01004 0.00356 -0.00648 3.10154 D71 -1.11604 0.00017 -0.01001 0.00392 -0.00609 -1.12213 D72 -1.06692 -0.00010 -0.00126 -0.00527 -0.00653 -1.07345 D73 1.09973 -0.00013 -0.00896 0.00106 -0.00789 1.09184 D74 -3.12433 -0.00002 -0.00893 0.00142 -0.00750 -3.13183 D75 1.10412 0.00010 0.01862 0.00440 0.02303 1.12715 D76 -1.05783 0.00026 0.02493 0.00020 0.02513 -1.03270 D77 -3.07779 -0.00004 0.02374 -0.00116 0.02258 -3.05521 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.285193 0.001800 NO RMS Displacement 0.065555 0.001200 NO Predicted change in Energy=-4.080840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.005209 -5.092063 1.714000 2 8 0 6.714627 -6.443434 1.772535 3 7 0 2.921441 -0.808449 0.537751 4 6 0 4.142729 -1.330547 0.733903 5 6 0 4.423000 -2.672695 1.025356 6 7 0 3.648671 -3.811175 1.189198 7 6 0 4.493143 -4.741573 1.438028 8 7 0 5.797781 -4.320154 1.450415 9 6 0 5.763088 -2.986538 1.179384 10 7 0 6.793228 -2.159153 1.088065 11 6 0 6.401851 -0.932241 0.799927 12 7 0 5.174229 -0.483187 0.621910 13 1 0 7.697520 -4.919468 0.905454 14 1 0 2.926246 0.151181 0.276697 15 6 0 1.667682 -1.540642 0.530572 16 1 0 4.242963 -5.767644 1.601912 17 1 0 7.182095 -0.198248 0.715090 18 1 0 7.453031 -4.739029 2.635223 19 1 0 6.542842 -6.701890 2.668504 20 6 0 0.483684 -0.582872 0.422389 21 6 0 0.373927 0.137497 -0.923394 22 6 0 -0.875289 1.005627 -1.021716 23 8 0 -0.939401 1.718709 -2.226985 24 1 0 1.646333 -2.249622 -0.292423 25 1 0 1.589308 -2.118054 1.441980 26 1 0 -0.422165 -1.160782 0.592275 27 1 0 0.539773 0.143337 1.231191 28 1 0 1.236688 0.773659 -1.103872 29 1 0 0.363341 -0.599387 -1.726660 30 1 0 -1.768163 0.395693 -0.886529 31 1 0 -0.874429 1.750461 -0.234694 32 1 0 -1.019983 1.109683 -2.949484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383498 0.000000 3 N 6.034076 6.904058 0.000000 4 C 4.827358 5.816788 1.342612 0.000000 5 C 3.604910 4.475300 2.442918 1.401733 0.000000 6 N 3.630762 4.082787 3.157470 2.570000 1.386566 7 C 2.551368 2.818372 4.330151 3.500525 2.110799 8 N 1.457122 2.335099 4.630158 3.491466 2.187423 9 C 2.502382 3.634196 3.637406 2.359306 1.384940 10 N 3.006442 4.339325 4.137388 2.799493 2.426034 11 C 4.301592 5.605091 3.492465 2.294916 2.644967 12 N 5.078079 6.262692 2.277703 1.339610 2.349694 13 H 1.078346 2.010070 6.312417 5.054337 3.973015 14 H 6.796719 7.751020 0.994515 1.970885 3.282535 15 C 6.519378 7.145033 1.451920 2.492257 3.019625 16 H 2.845869 2.568059 5.241420 4.522313 3.153338 17 H 4.997853 6.351304 4.307779 3.243486 3.719107 18 H 1.083435 2.048040 6.354853 5.117701 4.005309 19 H 1.927797 0.948193 7.237907 6.193105 4.840257 20 C 8.033141 8.659893 2.450889 3.747623 4.499905 21 C 8.847488 9.527915 3.085383 4.371002 5.299981 22 C 10.332871 10.995599 4.487535 5.806929 6.767010 23 O 11.181897 11.882798 5.379256 6.625169 7.656206 24 H 6.389269 6.894905 2.095727 2.851322 3.102485 25 H 6.184715 6.714691 2.075397 2.764326 2.917363 26 H 8.478155 8.957300 3.362561 4.570245 5.094022 27 H 8.333330 9.044746 2.656897 3.924401 4.801235 28 H 8.696145 9.506207 2.834852 4.031151 5.153984 29 H 8.725634 9.313222 3.422739 4.568670 5.324756 30 H 10.670064 11.216150 5.046872 6.367445 7.169435 31 H 10.616319 11.347363 4.642555 5.966797 7.015325 32 H 11.163039 11.797086 5.601327 6.795267 7.728635 6 7 8 9 10 6 N 0.000000 7 C 1.280893 0.000000 8 N 2.223952 1.371067 0.000000 9 C 2.269555 2.181698 1.361321 0.000000 10 N 3.553539 3.475882 2.406687 1.324422 0.000000 11 C 4.002473 4.308288 3.502284 2.184523 1.319664 12 N 3.704679 4.389052 3.974614 2.631407 2.376409 13 H 4.207374 3.253201 2.065229 2.748324 2.910400 14 H 4.129748 5.267152 5.442073 4.325251 4.577064 15 C 3.084385 4.364936 5.062560 4.391347 5.192743 16 H 2.085974 1.068771 2.129703 3.197477 4.448494 17 H 5.075736 5.328686 4.409891 3.162864 2.033587 18 H 4.174333 3.192839 2.078240 2.836653 3.079740 19 H 4.349805 3.091631 2.776963 4.077908 4.816320 20 C 4.585530 5.865329 6.577518 5.850023 6.537441 21 C 5.547883 6.808052 7.411060 6.574522 7.108305 22 C 6.968210 8.240189 8.888489 8.052967 8.559975 23 O 7.956151 9.202179 9.766307 8.869389 9.263958 24 H 2.939900 4.160361 4.955715 4.433615 5.329584 25 H 2.677972 3.913454 4.749796 4.271260 5.216102 26 H 4.894140 6.139838 7.028923 6.475758 7.300989 27 H 5.030426 6.287627 6.900541 6.089485 6.665407 28 H 5.665381 6.890830 7.298965 6.311945 6.654405 29 H 5.441619 6.650430 7.312390 6.580339 7.190201 30 H 7.165785 8.426091 9.216508 8.510419 9.150064 31 H 7.308741 8.588092 9.176619 8.276195 8.707912 32 H 7.946060 9.158713 9.763408 8.935135 9.382609 11 12 13 14 15 11 C 0.000000 12 N 1.319240 0.000000 13 H 4.193790 5.111554 0.000000 14 H 3.677962 2.361149 6.990842 0.000000 15 C 4.780697 3.663664 6.922135 2.123841 0.000000 16 H 5.355847 5.454645 3.624696 6.206644 5.064326 17 H 1.074580 2.030122 4.753085 4.292615 5.678452 18 H 4.354874 5.230541 1.756256 7.068846 6.937543 19 H 6.066326 6.688342 2.760191 8.109568 7.414609 20 C 5.940480 4.695845 8.430828 2.554637 1.526722 21 C 6.360035 5.080956 9.085846 2.820415 2.569819 22 C 7.747935 6.443194 10.597821 4.107021 3.919156 23 O 8.371602 7.095141 11.334636 4.865059 5.002436 24 H 5.054075 4.049982 6.721596 2.779556 1.086476 25 H 4.997894 4.024545 6.741367 2.880054 1.081763 26 H 6.830999 5.637343 8.952937 3.610082 2.124984 27 H 5.975518 4.716136 8.773337 2.570286 2.144488 28 H 5.763112 4.479087 8.842592 2.268933 2.865860 29 H 6.554238 5.354804 8.909619 3.338454 2.771707 30 H 8.447288 7.158535 11.002786 4.842557 4.190775 31 H 7.823783 6.504554 10.920906 4.155039 4.228394 32 H 8.562194 7.325323 11.278567 5.186491 5.134058 16 17 18 19 20 16 H 0.000000 17 H 6.359491 0.000000 18 H 3.525666 4.937510 0.000000 19 H 2.701829 6.820691 2.163880 0.000000 20 C 6.511937 6.715826 8.410832 8.899485 0.000000 21 C 7.497820 7.010600 9.303654 9.886074 1.530395 22 C 8.885783 8.329901 10.758030 11.316016 2.540782 23 O 9.877390 8.848120 11.652312 12.282356 3.787034 24 H 4.765236 5.988980 6.963189 7.250213 2.154244 25 H 4.515194 5.957624 6.532732 6.859549 2.149129 26 H 6.633699 7.665919 8.887981 9.139252 1.087843 27 H 6.985038 6.671093 8.579158 9.217367 1.088433 28 H 7.690748 6.292940 9.111174 9.913119 2.176388 29 H 7.269233 7.253858 9.296579 9.733666 2.152479 30 H 8.961735 9.111809 11.126479 11.492900 2.782385 31 H 9.278078 8.343089 10.940589 11.614074 2.778609 32 H 9.783222 9.078208 11.712743 12.238415 4.061439 21 22 23 24 25 21 C 0.000000 22 C 1.524421 0.000000 23 O 2.434011 1.401881 0.000000 24 H 2.777675 4.181758 5.116268 0.000000 25 H 3.487069 4.679895 5.880172 1.740321 0.000000 26 H 2.148614 2.739273 4.062909 2.499389 2.384196 27 H 2.160966 2.796700 4.077834 3.045017 2.501968 28 H 1.087029 2.126266 2.624855 3.156975 3.868812 29 H 1.090112 2.146444 2.705740 2.535031 3.721508 30 H 2.157909 1.089733 2.057678 4.359981 4.797237 31 H 2.152755 1.083596 1.993603 4.728450 4.883302 32 H 2.644461 1.935990 0.948373 5.045210 6.042486 26 27 28 29 30 26 H 0.000000 27 H 1.741914 0.000000 28 H 3.061172 2.517045 0.000000 29 H 2.511901 3.054775 1.742371 0.000000 30 H 2.534006 3.142449 3.036318 2.497862 0.000000 31 H 3.060026 2.594539 2.483229 3.046279 1.749012 32 H 4.249289 4.565600 2.934580 2.515910 2.307670 31 32 31 H 0.000000 32 H 2.793182 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.688416 -0.270483 -0.264277 2 8 0 5.293098 -1.492121 -0.500977 3 7 0 -1.261238 0.477861 0.407792 4 6 0 0.020339 0.846126 0.251112 5 6 0 1.114815 -0.022545 0.139808 6 7 0 1.262105 -1.401266 0.140889 7 6 0 2.520622 -1.590499 -0.004067 8 7 0 3.248603 -0.433576 -0.110838 9 6 0 2.348797 0.584324 -0.024689 10 7 0 2.599323 1.883667 -0.079813 11 6 0 1.491383 2.592943 0.024626 12 7 0 0.253903 2.163360 0.181141 13 1 0 4.865208 0.375168 -1.109682 14 1 0 -1.905891 1.235124 0.401795 15 6 0 -1.764601 -0.883798 0.431937 16 1 0 2.992812 -2.547366 -0.065007 17 1 0 1.612621 3.660256 -0.004832 18 1 0 5.084094 0.206038 0.624653 19 1 0 5.582276 -1.876961 0.315934 20 6 0 -3.251833 -0.903640 0.776357 21 6 0 -4.158907 -0.308259 -0.302923 22 6 0 -5.638614 -0.439119 0.039425 23 8 0 -6.465873 0.167807 -0.915851 24 1 0 -1.600615 -1.366660 -0.527429 25 1 0 -1.211128 -1.453218 1.166538 26 1 0 -3.534874 -1.939892 0.948036 27 1 0 -3.404285 -0.384133 1.720580 28 1 0 -3.945880 0.745685 -0.462469 29 1 0 -3.964454 -0.807199 -1.252444 30 1 0 -5.903100 -1.488456 0.167717 31 1 0 -5.849853 0.061052 0.977181 32 1 0 -6.376107 -0.285553 -1.743993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2179663 0.1731831 0.1559719 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1181.6539117376 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.43D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002667 0.000328 -0.000018 Ang= 0.31 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) = -809.380768960 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0013 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 -0.000651423 0.000548168 -0.000367360 2 8 0.000379425 0.000221328 0.002005078 3 7 0.000581683 -0.002126183 0.001523546 4 6 0.001349718 0.004202746 -0.004554357 5 6 0.000746200 -0.003090096 0.000068916 6 7 0.000491686 0.000600504 0.001218735 7 6 -0.000777460 0.000979009 -0.001855102 8 7 0.001540281 0.000456110 0.000988362 9 6 -0.003901630 -0.000341033 0.001290697 10 7 0.000908793 0.003443545 -0.001544064 11 6 0.000650811 -0.003861614 0.003806013 12 7 -0.001834676 -0.001555707 0.000717200 13 1 -0.000186684 -0.000942033 -0.000093352 14 1 0.000444180 0.000217296 0.000177369 15 6 -0.000303072 -0.000322035 0.000044439 16 1 0.000163604 -0.000039095 0.000115943 17 1 0.000117711 0.000477073 -0.001229582 18 1 0.000220035 0.000396666 -0.000737212 19 1 -0.000175496 0.000175952 -0.001653929 20 6 -0.000249280 -0.000209383 0.000948631 21 6 0.000787095 0.000429003 -0.001187851 22 6 -0.000304335 -0.000061985 0.000762104 23 8 -0.000093973 -0.000930873 -0.000932134 24 1 0.000136197 0.000208893 0.000399334 25 1 -0.000203292 0.000398019 -0.000202478 26 1 0.000610983 -0.000045766 -0.000297251 27 1 -0.000080994 -0.000181125 -0.000316411 28 1 -0.000497898 -0.000282614 0.000153924 29 1 -0.000165069 0.000224612 0.000436628 30 1 0.000266874 0.000197216 -0.000068053 31 1 -0.000034666 -0.000173605 -0.000570023 32 1 0.000064671 0.000987007 0.000952242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554357 RMS 0.001282350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003458435 RMS 0.000586275 Search for a local minimum. Step number 6 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.88D-04 DEPred=-4.08D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 1.6855D+00 1.1730D+00 Trust test= 9.51D-01 RLast= 3.91D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00252 0.00266 0.00321 0.01026 Eigenvalues --- 0.01187 0.01333 0.01348 0.01442 0.01638 Eigenvalues --- 0.01749 0.01933 0.02123 0.02153 0.02204 Eigenvalues --- 0.02307 0.02439 0.02749 0.03302 0.03457 Eigenvalues --- 0.03485 0.04343 0.04713 0.04769 0.04799 Eigenvalues --- 0.05448 0.05736 0.06646 0.07833 0.08312 Eigenvalues --- 0.08581 0.09229 0.11546 0.11777 0.12191 Eigenvalues --- 0.12405 0.12715 0.13994 0.14030 0.15854 Eigenvalues --- 0.15961 0.16005 0.16200 0.16347 0.21854 Eigenvalues --- 0.21907 0.21960 0.21983 0.22157 0.22641 Eigenvalues --- 0.23547 0.24093 0.24915 0.25358 0.25466 Eigenvalues --- 0.26909 0.28192 0.28299 0.29069 0.30209 Eigenvalues --- 0.33668 0.33713 0.33722 0.33735 0.33745 Eigenvalues --- 0.33803 0.33844 0.33901 0.33967 0.34656 Eigenvalues --- 0.36463 0.37917 0.38302 0.38327 0.39056 Eigenvalues --- 0.40026 0.40472 0.41289 0.41591 0.42746 Eigenvalues --- 0.46447 0.49222 0.49593 0.49739 0.50669 Eigenvalues --- 0.53028 0.62051 0.69662 0.71063 0.75406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.22245090D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85567 1.02037 -0.87604 Iteration 1 RMS(Cart)= 0.02705728 RMS(Int)= 0.00065279 Iteration 2 RMS(Cart)= 0.00079178 RMS(Int)= 0.00007207 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00007207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61443 -0.00042 0.00078 0.00093 0.00171 2.61614 R2 2.75356 -0.00071 0.00011 -0.00198 -0.00187 2.75169 R3 2.03778 -0.00020 0.00199 -0.00148 0.00052 2.03830 R4 2.04740 -0.00041 0.00040 -0.00102 -0.00062 2.04677 R5 1.79183 -0.00158 0.00316 -0.00455 -0.00138 1.79044 R6 2.53717 -0.00179 -0.00062 0.00039 -0.00024 2.53693 R7 1.87936 0.00017 -0.00027 -0.00001 -0.00028 1.87908 R8 2.74373 -0.00006 0.00007 0.00012 0.00019 2.74392 R9 2.64889 0.00079 -0.01059 0.00972 -0.00088 2.64801 R10 2.53150 -0.00260 0.00606 -0.00504 0.00102 2.53252 R11 2.62023 -0.00111 0.00296 -0.00229 0.00067 2.62090 R12 2.61716 -0.00172 0.00508 -0.00551 -0.00045 2.61671 R13 2.42054 -0.00079 0.00034 -0.00110 -0.00076 2.41978 R14 2.59094 0.00026 0.00227 -0.00082 0.00146 2.59240 R15 2.01968 0.00002 -0.00078 0.00032 -0.00046 2.01922 R16 2.57252 -0.00126 0.00033 -0.00182 -0.00149 2.57104 R17 2.50279 0.00140 -0.00487 0.00473 -0.00015 2.50265 R18 2.49380 -0.00346 0.00811 -0.00750 0.00062 2.49443 R19 2.49300 0.00033 -0.00148 -0.00042 -0.00189 2.49112 R20 2.03066 0.00051 -0.00190 0.00194 0.00003 2.03069 R21 2.88509 -0.00026 -0.00160 0.00216 0.00056 2.88565 R22 2.05314 -0.00044 0.00091 -0.00139 -0.00048 2.05266 R23 2.04424 -0.00037 0.00358 -0.00382 -0.00024 2.04399 R24 2.89203 0.00058 -0.00268 0.00364 0.00096 2.89299 R25 2.05573 -0.00053 0.00192 -0.00252 -0.00060 2.05512 R26 2.05684 -0.00036 0.00104 -0.00110 -0.00006 2.05678 R27 2.88074 0.00008 0.00025 -0.00025 0.00000 2.88074 R28 2.05419 -0.00059 0.00213 -0.00269 -0.00055 2.05363 R29 2.06001 -0.00047 0.00142 -0.00187 -0.00045 2.05956 R30 2.64917 0.00001 -0.00042 0.00107 0.00064 2.64981 R31 2.05930 -0.00034 0.00080 -0.00098 -0.00018 2.05912 R32 2.04770 -0.00053 0.00196 -0.00242 -0.00046 2.04724 R33 1.79217 -0.00136 0.00299 -0.00392 -0.00093 1.79124 A1 1.92950 -0.00002 -0.01066 0.00689 -0.00383 1.92567 A2 1.89960 -0.00049 0.00851 -0.00716 0.00141 1.90101 A3 1.94886 0.00025 -0.00122 0.00320 0.00176 1.95062 A4 1.88764 0.00057 0.00664 -0.00251 0.00422 1.89187 A5 1.90043 -0.00022 -0.00311 0.00114 -0.00209 1.89834 A6 1.89655 -0.00007 0.00055 -0.00188 -0.00133 1.89521 A7 1.92227 0.00065 -0.00712 0.00822 0.00111 1.92337 A8 1.99235 -0.00075 0.00676 -0.00757 -0.00129 1.99107 A9 2.20199 0.00062 -0.01139 0.01016 -0.00170 2.20029 A10 2.08229 0.00014 0.00391 -0.00268 0.00076 2.08305 A11 2.19517 -0.00105 -0.00126 0.00126 0.00003 2.19520 A12 2.02888 0.00109 -0.00206 0.00277 0.00074 2.02962 A13 2.05904 -0.00003 0.00332 -0.00402 -0.00069 2.05836 A14 2.34491 0.00012 -0.00434 0.00451 0.00017 2.34509 A15 2.01925 -0.00074 0.00144 -0.00128 0.00014 2.01939 A16 1.91894 0.00062 0.00292 -0.00318 -0.00026 1.91869 A17 1.82470 -0.00056 -0.00280 0.00353 0.00073 1.82542 A18 1.98869 0.00023 0.00147 -0.00282 -0.00136 1.98733 A19 2.18072 0.00007 0.00091 0.00249 0.00340 2.18412 A20 2.11349 -0.00029 -0.00231 0.00041 -0.00191 2.11158 A21 2.24888 0.00040 -0.00192 0.00014 -0.00178 2.24710 A22 2.18475 0.00020 -0.00024 0.00116 0.00092 2.18566 A23 1.84945 -0.00060 0.00211 -0.00122 0.00089 1.85034 A24 1.84294 0.00032 -0.00369 0.00371 0.00004 1.84298 A25 2.21853 0.00049 -0.00156 0.00188 0.00031 2.21883 A26 2.22170 -0.00080 0.00525 -0.00560 -0.00033 2.22137 A27 1.94463 -0.00059 0.00132 -0.00138 -0.00005 1.94458 A28 2.24197 0.00050 -0.00138 0.00086 -0.00059 2.24138 A29 2.02299 0.00026 -0.00387 0.00434 0.00037 2.02336 A30 2.01807 -0.00074 0.00528 -0.00485 0.00032 2.01839 A31 2.08281 0.00038 -0.00307 0.00404 0.00100 2.08381 A32 1.93228 0.00015 -0.00509 0.00530 0.00021 1.93249 A33 1.92814 -0.00017 0.00065 -0.00196 -0.00132 1.92683 A34 1.90453 0.00013 0.00267 -0.00240 0.00028 1.90481 A35 1.91820 0.00004 -0.00056 0.00116 0.00060 1.91880 A36 1.91598 -0.00022 0.00273 -0.00278 -0.00005 1.91593 A37 1.86342 0.00006 -0.00013 0.00041 0.00028 1.86370 A38 1.99679 0.00039 -0.00444 0.00356 -0.00090 1.99588 A39 1.87700 -0.00034 0.00539 -0.00558 -0.00017 1.87683 A40 1.90281 0.00001 -0.00310 0.00368 0.00053 1.90334 A41 1.90463 -0.00002 0.00491 -0.00491 0.00002 1.90465 A42 1.92100 -0.00021 -0.00131 0.00113 -0.00024 1.92075 A43 1.85596 0.00016 -0.00097 0.00185 0.00090 1.85686 A44 1.96443 -0.00025 0.00212 -0.00317 -0.00105 1.96338 A45 1.94395 0.00012 -0.00238 0.00186 -0.00052 1.94343 A46 1.90762 -0.00001 0.00004 0.00013 0.00016 1.90777 A47 1.88222 0.00003 0.00019 0.00021 0.00040 1.88263 A48 1.90654 0.00008 0.00134 -0.00169 -0.00036 1.90618 A49 1.85560 0.00004 -0.00143 0.00295 0.00151 1.85711 A50 1.96341 0.00011 -0.00032 -0.00062 -0.00095 1.96246 A51 1.92270 -0.00001 -0.00101 0.00108 0.00006 1.92276 A52 1.92192 0.00013 0.00108 -0.00087 0.00021 1.92212 A53 1.93252 -0.00003 -0.00284 0.00314 0.00029 1.93281 A54 1.84922 -0.00023 0.00338 -0.00355 -0.00017 1.84905 A55 1.87054 0.00002 -0.00007 0.00070 0.00063 1.87118 A56 1.90945 0.00025 -0.00335 0.00404 0.00069 1.91014 D1 -1.62126 0.00040 -0.07373 0.03423 -0.03957 -1.66083 D2 2.59105 0.00002 -0.08100 0.03761 -0.04332 2.54773 D3 0.49742 0.00028 -0.08634 0.04265 -0.04369 0.45373 D4 0.15980 -0.00042 -0.03460 -0.02804 -0.06255 0.09725 D5 -3.00027 -0.00035 -0.03877 -0.02129 -0.05996 -3.06023 D6 2.23794 -0.00068 -0.02620 -0.03427 -0.06049 2.17744 D7 -0.92214 -0.00061 -0.03037 -0.02752 -0.05790 -0.98003 D8 -1.98728 -0.00057 -0.02349 -0.03730 -0.06088 -2.04816 D9 1.13583 -0.00050 -0.02766 -0.03054 -0.05828 1.07755 D10 -3.06833 -0.00048 -0.00809 0.00274 -0.00535 -3.07368 D11 0.05868 0.00046 0.01115 0.00406 0.01522 0.07390 D12 -0.05131 -0.00047 -0.02643 0.00165 -0.02478 -0.07609 D13 3.07570 0.00047 -0.00719 0.00297 -0.00421 3.07148 D14 3.03725 0.00011 0.02461 0.00989 0.03448 3.07174 D15 -1.11690 0.00015 0.02088 0.01362 0.03449 -1.08241 D16 0.92666 0.00021 0.02269 0.01155 0.03423 0.96089 D17 -0.23472 0.00006 0.00546 0.00850 0.01398 -0.22074 D18 1.89431 0.00010 0.00173 0.01223 0.01399 1.90830 D19 -2.34531 0.00016 0.00354 0.01016 0.01372 -2.33159 D20 0.00795 0.00025 0.00913 -0.00367 0.00548 0.01343 D21 3.13456 0.00057 0.01148 0.00044 0.01195 -3.13667 D22 -3.11883 -0.00071 -0.01034 -0.00506 -0.01540 -3.13423 D23 0.00778 -0.00040 -0.00800 -0.00095 -0.00893 -0.00115 D24 -3.13920 -0.00067 -0.00768 -0.00508 -0.01269 3.13130 D25 -0.01100 0.00019 0.01003 -0.00383 0.00620 -0.00480 D26 3.13625 -0.00022 -0.00358 0.00141 -0.00219 3.13406 D27 0.00902 -0.00052 -0.00583 -0.00254 -0.00839 0.00063 D28 -3.13999 0.00022 0.00464 -0.00254 0.00209 -3.13790 D29 0.00676 0.00004 0.00042 -0.00059 -0.00016 0.00660 D30 -0.00980 0.00046 0.00637 0.00065 0.00701 -0.00279 D31 3.13695 0.00028 0.00216 0.00260 0.00476 -3.14147 D32 -0.00482 0.00038 0.00310 0.00357 0.00668 0.00187 D33 -3.12080 0.00015 0.00021 -0.00022 -0.00003 -3.12083 D34 3.12473 -0.00003 -0.00280 0.00250 -0.00029 3.12444 D35 -0.00115 -0.00010 0.00075 -0.00327 -0.00251 -0.00366 D36 -0.04137 0.00019 0.00005 0.00616 0.00619 -0.03518 D37 3.11594 0.00013 0.00360 0.00039 0.00398 3.11991 D38 -3.12002 -0.00029 -0.00092 -0.00407 -0.00498 -3.12500 D39 0.01639 -0.00010 0.00327 -0.00600 -0.00272 0.01367 D40 0.00660 -0.00023 -0.00429 0.00141 -0.00290 0.00370 D41 -3.14017 -0.00004 -0.00010 -0.00052 -0.00064 -3.14081 D42 -0.01622 0.00049 0.00478 0.00635 0.01115 -0.00508 D43 3.13162 0.00026 -0.00028 0.00868 0.00842 3.14004 D44 0.01298 -0.00076 -0.00279 -0.01219 -0.01498 -0.00200 D45 3.13472 0.00086 0.00650 0.01018 0.01671 -3.13176 D46 0.00008 0.00045 -0.00469 0.01157 0.00689 0.00697 D47 -3.12170 -0.00118 -0.01392 -0.01083 -0.02472 3.13676 D48 1.18916 -0.00011 0.00092 -0.00254 -0.00160 1.18756 D49 -2.97540 -0.00013 0.00825 -0.01053 -0.00228 -2.97767 D50 -0.96997 -0.00012 0.00840 -0.00943 -0.00104 -0.97101 D51 -0.94570 -0.00002 0.00390 -0.00440 -0.00048 -0.94618 D52 1.17294 -0.00004 0.01123 -0.01239 -0.00116 1.17177 D53 -3.10482 -0.00003 0.01138 -0.01129 0.00008 -3.10474 D54 -2.99024 0.00001 0.00279 -0.00394 -0.00114 -2.99138 D55 -0.87161 -0.00001 0.01012 -0.01194 -0.00182 -0.87343 D56 1.13382 -0.00000 0.01027 -0.01083 -0.00059 1.13323 D57 3.07030 -0.00008 -0.00175 0.00149 -0.00027 3.07003 D58 -1.09652 -0.00013 -0.00171 0.00086 -0.00087 -1.09739 D59 0.94864 -0.00001 -0.00487 0.00566 0.00078 0.94942 D60 0.96694 0.00011 -0.00933 0.00987 0.00054 0.96748 D61 3.08330 0.00006 -0.00930 0.00924 -0.00006 3.08324 D62 -1.15472 0.00017 -0.01245 0.01404 0.00159 -1.15313 D63 -1.06354 0.00005 -0.01026 0.00983 -0.00042 -1.06396 D64 1.05282 -0.00000 -0.01023 0.00920 -0.00102 1.05180 D65 3.09798 0.00011 -0.01338 0.01400 0.00063 3.09861 D66 3.08746 -0.00000 -0.00224 0.00084 -0.00141 3.08606 D67 -1.03043 0.00003 -0.00696 0.00529 -0.00167 -1.03210 D68 1.02909 0.00013 -0.00700 0.00627 -0.00073 1.02835 D69 0.93624 -0.00001 -0.00076 0.00042 -0.00034 0.93590 D70 3.10154 0.00003 -0.00548 0.00486 -0.00061 3.10093 D71 -1.12213 0.00012 -0.00551 0.00585 0.00033 -1.12180 D72 -1.07345 -0.00012 0.00014 -0.00230 -0.00216 -1.07561 D73 1.09184 -0.00008 -0.00458 0.00215 -0.00243 1.08942 D74 -3.13183 0.00001 -0.00462 0.00313 -0.00148 -3.13331 D75 1.12715 0.00002 0.00857 0.00107 0.00964 1.13679 D76 -1.03270 -0.00003 0.01230 -0.00225 0.01004 -1.02266 D77 -3.05521 0.00009 0.01190 -0.00266 0.00924 -3.04597 Item Value Threshold Converged? Maximum Force 0.003458 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.127580 0.001800 NO RMS Displacement 0.027088 0.001200 NO Predicted change in Energy=-2.312082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.000634 -5.098296 1.679827 2 8 0 6.691441 -6.441855 1.805587 3 7 0 2.914257 -0.801852 0.570961 4 6 0 4.136869 -1.328126 0.745679 5 6 0 4.417776 -2.671734 1.027389 6 7 0 3.643241 -3.810119 1.193885 7 6 0 4.488056 -4.743858 1.426436 8 7 0 5.793477 -4.322231 1.433211 9 6 0 5.758125 -2.987178 1.173533 10 7 0 6.788509 -2.160160 1.082792 11 6 0 6.395823 -0.928227 0.817230 12 7 0 5.168602 -0.478785 0.644916 13 1 0 7.665527 -4.969519 0.840331 14 1 0 2.918849 0.159876 0.318323 15 6 0 1.661964 -1.536555 0.552559 16 1 0 4.240852 -5.770855 1.587423 17 1 0 7.177058 -0.197006 0.718517 18 1 0 7.487047 -4.713351 2.567711 19 1 0 6.586158 -6.669218 2.719317 20 6 0 0.476970 -0.581538 0.427999 21 6 0 0.382840 0.135140 -0.921512 22 6 0 -0.867325 0.999822 -1.036707 23 8 0 -0.916797 1.711099 -2.244124 24 1 0 1.652338 -2.247846 -0.268325 25 1 0 1.574536 -2.111187 1.464748 26 1 0 -0.429216 -1.161241 0.587620 27 1 0 0.521563 0.147185 1.235214 28 1 0 1.246155 0.772832 -1.091899 29 1 0 0.383028 -0.603726 -1.722699 30 1 0 -1.760194 0.387705 -0.912553 31 1 0 -0.878347 1.745825 -0.251208 32 1 0 -0.994817 1.101981 -2.966181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384401 0.000000 3 N 6.032204 6.899351 0.000000 4 C 4.825760 5.813731 1.342487 0.000000 5 C 3.603475 4.470901 2.442408 1.401268 0.000000 6 N 3.628723 4.073296 3.157391 2.569989 1.386919 7 C 2.550075 2.807464 4.329907 3.500569 2.111368 8 N 1.456133 2.331910 4.628872 3.490231 2.186638 9 C 2.501396 3.633919 3.636801 2.358809 1.384701 10 N 3.005677 4.343359 4.137245 2.799485 2.425933 11 C 4.301086 5.609307 3.492552 2.295193 2.645119 12 N 5.076146 6.262938 2.278578 1.340152 2.349266 13 H 1.078619 2.012047 6.325866 5.071502 3.982800 14 H 6.794338 7.747726 0.994369 1.969862 3.281398 15 C 6.515990 7.136363 1.452020 2.491163 3.018044 16 H 2.842053 2.550141 5.242522 4.522962 3.154281 17 H 4.997789 6.357333 4.308026 3.243906 3.719318 18 H 1.083106 2.049767 6.340129 5.099337 3.995149 19 H 1.928762 0.947461 7.247363 6.198510 4.852255 20 C 8.032830 8.652208 2.451396 3.748756 4.500904 21 C 8.828987 9.512748 3.084396 4.360436 5.287482 22 C 10.318497 10.981445 4.486757 5.799845 6.758189 23 O 11.155760 11.864068 5.377416 6.611759 7.640007 24 H 6.365896 6.876291 2.094693 2.836720 3.083213 25 H 6.197711 6.712196 2.075587 2.774129 2.930786 26 H 8.479151 8.948301 3.362774 4.571867 5.095912 27 H 8.348121 9.044787 2.658362 3.935305 4.813520 28 H 8.675635 9.492011 2.833249 4.018326 5.139611 29 H 8.693162 9.291320 3.421586 4.550711 5.302720 30 H 10.656864 11.200951 5.046420 6.361538 7.161763 31 H 10.613634 11.338880 4.642248 5.966184 7.014168 32 H 11.133555 11.779550 5.605070 6.783622 7.712697 6 7 8 9 10 6 N 0.000000 7 C 1.280493 0.000000 8 N 2.223297 1.371838 0.000000 9 C 2.269445 2.182421 1.360533 0.000000 10 N 3.553508 3.476445 2.405709 1.324343 0.000000 11 C 4.002983 4.309263 3.501645 2.184694 1.319993 12 N 3.704845 4.389164 3.972903 2.630400 2.375469 13 H 4.200952 3.238945 2.067622 2.771080 2.953041 14 H 4.129432 5.266587 5.440197 4.323982 4.576160 15 C 3.083155 4.363169 5.060132 4.389584 5.191482 16 H 2.087222 1.068526 2.129069 3.197230 4.447733 17 H 5.076261 5.329705 4.409373 3.163143 2.034119 18 H 4.180678 3.208954 2.075631 2.812930 3.035083 19 H 4.377459 3.127393 2.791193 4.078297 4.801122 20 C 4.586457 5.866054 6.577878 5.850942 6.538831 21 C 5.538067 6.794871 7.395125 6.559860 7.093534 22 C 6.961054 8.230252 8.876431 8.042258 8.549243 23 O 7.943406 9.184330 9.744314 8.849224 9.242659 24 H 2.922747 4.140481 4.934301 4.413961 5.311634 25 H 2.690590 3.926961 4.763316 4.284225 5.228174 26 H 4.895817 6.141525 7.030562 6.477695 7.303327 27 H 5.040520 6.300154 6.914331 6.103246 6.679946 28 H 5.654579 6.876467 7.281071 6.295056 6.636972 29 H 5.423690 6.626387 7.284231 6.554439 7.164039 30 H 7.159324 8.416914 9.205653 8.500983 9.140751 31 H 7.307637 8.586545 9.174520 8.274899 8.707292 32 H 7.933880 9.139519 9.739490 8.914072 9.360336 11 12 13 14 15 11 C 0.000000 12 N 1.318242 0.000000 13 H 4.236121 5.141937 0.000000 14 H 3.677258 2.361343 7.008148 0.000000 15 C 4.780118 3.663867 6.921764 2.124266 0.000000 16 H 5.356131 5.454818 3.595648 6.207405 5.064672 17 H 1.074597 2.029461 4.798992 4.291837 5.677869 18 H 4.310697 5.196525 1.755368 7.048157 6.934295 19 H 6.050879 6.680873 2.754015 8.114829 7.435506 20 C 5.941760 4.697768 8.432067 2.554310 1.527018 21 C 6.349011 5.072881 9.066375 2.822967 2.569749 22 C 7.740012 6.437900 10.581393 4.108130 3.918709 23 O 8.355379 7.083377 11.304903 4.866684 5.001871 24 H 5.041872 4.040755 6.692911 2.783044 1.086222 25 H 5.006344 4.031646 6.757228 2.877359 1.081635 26 H 6.832875 5.639557 8.949398 3.609351 2.124883 27 H 5.986498 4.726020 8.796182 2.566677 2.145114 28 H 5.749562 4.468632 8.827030 2.272080 2.865381 29 H 6.535308 5.340687 8.869277 3.343539 2.771760 30 H 8.440642 7.154351 10.982562 4.843595 4.190525 31 H 7.823405 6.505192 10.921771 4.154311 4.227676 32 H 8.547368 7.316186 11.240739 5.195412 5.138277 16 17 18 19 20 16 H 0.000000 17 H 6.359568 0.000000 18 H 3.552049 4.890091 0.000000 19 H 2.754759 6.800140 2.158703 0.000000 20 C 6.514605 6.717399 8.413763 8.923685 0.000000 21 C 7.487308 6.997243 9.281826 9.901317 1.530905 22 C 8.878153 8.320175 10.743729 11.334739 2.540314 23 O 9.862137 8.827718 11.621184 12.294706 3.786690 24 H 4.749295 5.975143 6.940147 7.267538 2.154749 25 H 4.529621 5.967345 6.553287 6.889553 2.149261 26 H 6.637597 7.668266 8.899745 9.170465 1.087524 27 H 6.998598 6.684390 8.597577 9.243659 1.088403 28 H 7.678986 6.276449 9.079630 9.920943 2.176248 29 H 7.248376 7.230754 9.260871 9.746822 2.152864 30 H 8.954904 9.103667 11.119553 11.517475 2.782340 31 H 9.278321 8.342932 10.938330 11.634251 2.777558 32 H 9.766444 9.057809 11.678358 12.255105 4.064586 21 22 23 24 25 21 C 0.000000 22 C 1.524421 0.000000 23 O 2.433518 1.402220 0.000000 24 H 2.777931 4.181682 5.116394 0.000000 25 H 3.487171 4.679566 5.879825 1.740193 0.000000 26 H 2.148841 2.738716 4.062862 2.499245 2.384696 27 H 2.161217 2.796001 4.076825 3.045564 2.502336 28 H 1.086736 2.126351 2.624182 3.157175 3.868054 29 H 1.089873 2.146004 2.705521 2.535643 3.721821 30 H 2.157885 1.089640 2.058100 4.359649 4.797546 31 H 2.152721 1.083352 1.993589 4.728009 4.882385 32 H 2.648281 1.936379 0.947881 5.050465 6.046417 26 27 28 29 30 26 H 0.000000 27 H 1.742222 0.000000 28 H 3.060766 2.516331 0.000000 29 H 2.511601 3.054883 1.742931 0.000000 30 H 2.534019 3.142796 3.036219 2.496532 0.000000 31 H 3.058821 2.593231 2.483341 3.045775 1.749150 32 H 4.251068 4.567578 2.939936 2.520742 2.305078 31 32 31 H 0.000000 32 H 2.792701 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.679800 -0.268922 -0.302394 2 8 0 5.286921 -1.502000 -0.468186 3 7 0 -1.260008 0.476630 0.439443 4 6 0 0.018250 0.845475 0.259779 5 6 0 1.112060 -0.022100 0.139583 6 7 0 1.261383 -1.400944 0.145465 7 6 0 2.517471 -1.590032 -0.016248 8 7 0 3.242973 -0.431381 -0.130759 9 6 0 2.344132 0.585417 -0.034540 10 7 0 2.593823 1.884759 -0.091547 11 6 0 1.487876 2.594107 0.035287 12 7 0 0.252686 2.163545 0.198636 13 1 0 4.851975 0.327137 -1.184714 14 1 0 -1.904395 1.233949 0.441107 15 6 0 -1.762632 -0.885539 0.454554 16 1 0 2.992562 -2.545048 -0.079354 17 1 0 1.606266 3.661198 -0.010093 18 1 0 5.075411 0.261413 0.555135 19 1 0 5.613307 -1.820297 0.362381 20 6 0 -3.253591 -0.907733 0.783695 21 6 0 -4.149102 -0.307578 -0.303293 22 6 0 -5.632116 -0.441243 0.023300 23 8 0 -6.449153 0.171418 -0.937593 24 1 0 -1.587893 -1.364241 -0.504711 25 1 0 -1.216353 -1.456908 1.192829 26 1 0 -3.537653 -1.944710 0.947086 27 1 0 -3.416642 -0.392144 1.728261 28 1 0 -3.934800 0.746989 -0.454813 29 1 0 -3.944787 -0.802665 -1.252485 30 1 0 -5.897369 -1.491369 0.142428 31 1 0 -5.853403 0.053661 0.961252 32 1 0 -6.357249 -0.281689 -1.765075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116437 0.1736334 0.1563936 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1182.0058000675 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.43D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000167 0.000114 -0.000082 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) = -809.380983098 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0013 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 -0.000558150 0.000052905 -0.000177616 2 8 0.001389017 0.000634846 0.001054843 3 7 0.000750726 -0.002276100 0.000341933 4 6 0.001713866 0.004930480 -0.000797781 5 6 0.000268904 -0.003291590 0.000338727 6 7 0.000108948 0.000734470 -0.000240294 7 6 0.000005935 0.001326098 -0.001158930 8 7 0.001048378 -0.000129510 0.001350670 9 6 -0.003478652 -0.000144285 0.000531456 10 7 0.000920620 0.003816281 -0.000170072 11 6 0.001485266 -0.005262530 -0.000313753 12 7 -0.003034002 -0.001158403 0.000359435 13 1 -0.000282868 -0.001099891 -0.000220706 14 1 0.000244750 0.000421164 0.000188684 15 6 -0.000366242 -0.000096513 -0.000081664 16 1 -0.000003128 -0.000057606 0.000175054 17 1 0.000034466 0.000761463 0.000397007 18 1 0.000242087 0.000360092 -0.000703579 19 1 -0.000767588 0.000195996 -0.000951356 20 6 0.000257109 -0.000209129 0.000436221 21 6 0.000420388 0.000320360 -0.000563623 22 6 -0.000065103 -0.000029858 0.000256976 23 8 -0.000226327 -0.000564190 -0.000374080 24 1 -0.000044027 0.000155880 0.000347430 25 1 -0.000199058 0.000259222 -0.000063093 26 1 0.000454254 -0.000104222 -0.000157262 27 1 -0.000103883 -0.000211579 -0.000260047 28 1 -0.000395943 -0.000235472 0.000011988 29 1 -0.000045366 0.000169749 0.000329760 30 1 0.000208457 0.000232314 -0.000047120 31 1 -0.000058035 -0.000085887 -0.000434035 32 1 0.000075201 0.000585445 0.000594829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005262530 RMS 0.001172299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003505553 RMS 0.000548480 Search for a local minimum. Step number 7 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.14D-04 DEPred=-2.31D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.9727D+00 5.5938D-01 Trust test= 9.26D-01 RLast= 1.86D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00238 0.00260 0.00320 0.01026 Eigenvalues --- 0.01195 0.01333 0.01410 0.01443 0.01644 Eigenvalues --- 0.01750 0.01931 0.02150 0.02165 0.02208 Eigenvalues --- 0.02306 0.02521 0.02755 0.03310 0.03480 Eigenvalues --- 0.04323 0.04713 0.04766 0.04800 0.05445 Eigenvalues --- 0.05731 0.06326 0.06752 0.07841 0.08299 Eigenvalues --- 0.08573 0.09246 0.11521 0.11773 0.12189 Eigenvalues --- 0.12395 0.12719 0.13987 0.14031 0.15914 Eigenvalues --- 0.15947 0.16005 0.16191 0.16251 0.21842 Eigenvalues --- 0.21921 0.21962 0.22033 0.22154 0.22708 Eigenvalues --- 0.23531 0.24086 0.24944 0.25239 0.25424 Eigenvalues --- 0.26973 0.28150 0.28513 0.29079 0.30190 Eigenvalues --- 0.33668 0.33709 0.33722 0.33733 0.33744 Eigenvalues --- 0.33802 0.33844 0.33898 0.33972 0.34666 Eigenvalues --- 0.36465 0.37901 0.38301 0.38345 0.38906 Eigenvalues --- 0.39917 0.40495 0.41321 0.42284 0.43180 Eigenvalues --- 0.47219 0.49218 0.49624 0.49786 0.50782 Eigenvalues --- 0.53051 0.62233 0.69657 0.70982 0.74382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.89719693D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.42553 -1.06711 -0.28951 -0.06890 Iteration 1 RMS(Cart)= 0.06699610 RMS(Int)= 0.00368210 Iteration 2 RMS(Cart)= 0.00479954 RMS(Int)= 0.00008633 Iteration 3 RMS(Cart)= 0.00002892 RMS(Int)= 0.00008525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61614 -0.00094 0.00431 -0.00218 0.00213 2.61827 R2 2.75169 -0.00023 -0.00363 -0.00015 -0.00378 2.74791 R3 2.03830 -0.00013 0.00148 0.00009 0.00157 2.03987 R4 2.04677 -0.00034 -0.00100 -0.00049 -0.00149 2.04528 R5 1.79044 -0.00088 -0.00187 -0.00016 -0.00202 1.78842 R6 2.53693 -0.00155 0.00046 -0.00216 -0.00169 2.53524 R7 1.87908 0.00036 -0.00092 0.00093 0.00001 1.87910 R8 2.74392 -0.00002 0.00054 -0.00016 0.00037 2.74429 R9 2.64801 0.00098 -0.00516 0.00385 -0.00131 2.64670 R10 2.53252 -0.00300 0.00513 -0.00516 -0.00001 2.53251 R11 2.62090 -0.00132 0.00320 -0.00307 0.00013 2.62102 R12 2.61671 -0.00129 0.00114 -0.00291 -0.00179 2.61492 R13 2.41978 -0.00027 -0.00131 0.00000 -0.00130 2.41848 R14 2.59240 0.00003 0.00317 0.00035 0.00353 2.59592 R15 2.01922 0.00008 -0.00112 0.00021 -0.00091 2.01831 R16 2.57104 -0.00077 -0.00228 -0.00106 -0.00334 2.56770 R17 2.50265 0.00137 -0.00267 0.00381 0.00112 2.50377 R18 2.49443 -0.00351 0.00491 -0.00540 -0.00049 2.49394 R19 2.49112 0.00117 -0.00653 0.00632 -0.00021 2.49091 R20 2.03069 0.00051 -0.00083 0.00123 0.00040 2.03109 R21 2.88565 -0.00047 0.00149 -0.00185 -0.00036 2.88528 R22 2.05266 -0.00036 -0.00047 -0.00069 -0.00116 2.05150 R23 2.04399 -0.00017 0.00021 0.00022 0.00043 2.04443 R24 2.89299 0.00039 0.00093 0.00094 0.00188 2.89487 R25 2.05512 -0.00035 -0.00056 -0.00047 -0.00103 2.05409 R26 2.05678 -0.00034 0.00045 -0.00080 -0.00036 2.05643 R27 2.88074 0.00013 -0.00024 0.00070 0.00045 2.88119 R28 2.05363 -0.00045 -0.00033 -0.00082 -0.00115 2.05248 R29 2.05956 -0.00036 -0.00031 -0.00067 -0.00098 2.05858 R30 2.64981 -0.00017 0.00128 -0.00027 0.00101 2.65082 R31 2.05912 -0.00031 0.00007 -0.00062 -0.00055 2.05857 R32 2.04724 -0.00037 -0.00027 -0.00048 -0.00075 2.04649 R33 1.79124 -0.00084 -0.00100 -0.00028 -0.00128 1.78995 A1 1.92567 0.00025 -0.01069 0.00219 -0.00853 1.91714 A2 1.90101 -0.00072 0.00633 -0.00574 0.00063 1.90164 A3 1.95062 0.00021 0.00357 0.00074 0.00420 1.95482 A4 1.89187 0.00062 0.00848 0.00425 0.01278 1.90465 A5 1.89834 -0.00036 -0.00459 -0.00198 -0.00660 1.89174 A6 1.89521 0.00003 -0.00273 0.00068 -0.00204 1.89318 A7 1.92337 0.00038 -0.00054 0.00239 0.00185 1.92522 A8 1.99107 -0.00059 -0.00037 -0.00146 -0.00241 1.98866 A9 2.20029 0.00066 -0.00654 0.00253 -0.00458 2.19571 A10 2.08305 -0.00007 0.00214 -0.00018 0.00137 2.08442 A11 2.19520 -0.00097 0.00159 -0.00430 -0.00284 2.19236 A12 2.02962 0.00082 -0.00072 0.00379 0.00295 2.03256 A13 2.05836 0.00015 -0.00078 0.00053 -0.00032 2.05803 A14 2.34509 0.00009 0.00010 -0.00095 -0.00088 2.34421 A15 2.01939 -0.00072 0.00114 -0.00138 -0.00026 2.01913 A16 1.91869 0.00063 -0.00117 0.00237 0.00116 1.91984 A17 1.82542 -0.00066 0.00253 -0.00304 -0.00050 1.82492 A18 1.98733 0.00051 -0.00397 0.00284 -0.00115 1.98618 A19 2.18412 -0.00023 0.00824 -0.00250 0.00572 2.18984 A20 2.11158 -0.00028 -0.00408 -0.00036 -0.00446 2.10712 A21 2.24710 0.00073 -0.00536 0.00334 -0.00203 2.24506 A22 2.18566 0.00010 0.00175 -0.00006 0.00168 2.18734 A23 1.85034 -0.00083 0.00364 -0.00320 0.00043 1.85077 A24 1.84298 0.00036 -0.00098 0.00104 0.00006 1.84304 A25 2.21883 0.00041 -0.00067 0.00185 0.00117 2.22000 A26 2.22137 -0.00077 0.00167 -0.00289 -0.00122 2.22014 A27 1.94458 -0.00065 0.00091 -0.00168 -0.00076 1.94382 A28 2.24138 0.00070 -0.00172 0.00107 -0.00079 2.24059 A29 2.02336 0.00010 -0.00073 0.00193 0.00102 2.02438 A30 2.01839 -0.00079 0.00254 -0.00253 -0.00018 2.01822 A31 2.08381 0.00011 0.00125 -0.00033 0.00099 2.08480 A32 1.93249 -0.00002 -0.00051 -0.00029 -0.00080 1.93169 A33 1.92683 0.00002 -0.00204 0.00030 -0.00174 1.92509 A34 1.90481 0.00014 0.00009 0.00158 0.00167 1.90648 A35 1.91880 -0.00002 0.00128 -0.00067 0.00061 1.91941 A36 1.91593 -0.00015 0.00092 -0.00140 -0.00049 1.91545 A37 1.86370 0.00003 0.00031 0.00051 0.00081 1.86451 A38 1.99588 0.00055 -0.00333 0.00223 -0.00110 1.99478 A39 1.87683 -0.00038 0.00189 -0.00312 -0.00123 1.87559 A40 1.90334 -0.00007 0.00024 0.00055 0.00078 1.90411 A41 1.90465 -0.00004 0.00094 -0.00009 0.00085 1.90550 A42 1.92075 -0.00022 -0.00054 -0.00029 -0.00083 1.91992 A43 1.85686 0.00014 0.00118 0.00057 0.00175 1.85861 A44 1.96338 -0.00010 -0.00123 -0.00094 -0.00218 1.96120 A45 1.94343 0.00013 -0.00195 0.00125 -0.00070 1.94273 A46 1.90777 -0.00007 0.00078 -0.00114 -0.00036 1.90741 A47 1.88263 -0.00005 0.00078 0.00007 0.00085 1.88347 A48 1.90618 0.00009 -0.00069 0.00068 -0.00001 1.90617 A49 1.85711 0.00000 0.00252 0.00016 0.00268 1.85979 A50 1.96246 0.00030 -0.00229 0.00104 -0.00125 1.96120 A51 1.92276 -0.00002 -0.00022 0.00034 0.00012 1.92288 A52 1.92212 0.00010 0.00024 0.00087 0.00111 1.92324 A53 1.93281 -0.00013 0.00044 -0.00109 -0.00066 1.93215 A54 1.84905 -0.00027 0.00085 -0.00120 -0.00035 1.84871 A55 1.87118 -0.00000 0.00120 -0.00005 0.00115 1.87233 A56 1.91014 0.00011 0.00026 0.00083 0.00108 1.91123 D1 -1.66083 0.00067 -0.11302 0.05206 -0.06097 -1.72179 D2 2.54773 0.00022 -0.12097 0.04908 -0.07186 2.47586 D3 0.45373 0.00053 -0.12390 0.05154 -0.07238 0.38135 D4 0.09725 -0.00039 -0.13119 -0.02787 -0.15900 -0.06175 D5 -3.06023 -0.00027 -0.12786 -0.02105 -0.14885 3.07411 D6 2.17744 -0.00075 -0.12452 -0.03099 -0.15551 2.02193 D7 -0.98003 -0.00063 -0.12119 -0.02416 -0.14536 -1.12539 D8 -2.04816 -0.00057 -0.12554 -0.02890 -0.15450 -2.20265 D9 1.07755 -0.00045 -0.12222 -0.02207 -0.14434 0.93321 D10 -3.07368 -0.00008 -0.00036 -0.00428 -0.00470 -3.07839 D11 0.07390 -0.00008 0.02149 -0.00854 0.01290 0.08679 D12 -0.07609 -0.00004 -0.04755 0.00293 -0.04456 -0.12066 D13 3.07148 -0.00004 -0.02569 -0.00133 -0.02696 3.04453 D14 3.07174 0.00007 0.07783 -0.00063 0.07721 -3.13424 D15 -1.08241 0.00005 0.07772 -0.00146 0.07627 -1.00614 D16 0.96089 0.00018 0.07696 0.00027 0.07724 1.03813 D17 -0.22074 0.00008 0.02821 0.00685 0.03505 -0.18569 D18 1.90830 0.00005 0.02810 0.00601 0.03410 1.94240 D19 -2.33159 0.00019 0.02734 0.00775 0.03507 -2.29651 D20 0.01343 -0.00004 0.00499 -0.00204 0.00292 0.01636 D21 -3.13667 0.00009 0.01288 0.00368 0.01654 -3.12013 D22 -3.13423 -0.00004 -0.01721 0.00229 -0.01490 3.13405 D23 -0.00115 0.00009 -0.00931 0.00802 -0.00129 -0.00244 D24 3.13130 0.00008 -0.01482 0.00575 -0.00911 3.12219 D25 -0.00480 0.00009 0.00525 0.00185 0.00709 0.00230 D26 3.13406 0.00014 -0.00101 0.00764 0.00661 3.14067 D27 0.00063 0.00001 -0.00859 0.00216 -0.00644 -0.00582 D28 -3.13790 -0.00008 0.00084 -0.00436 -0.00352 -3.14142 D29 0.00660 -0.00008 -0.00026 -0.00399 -0.00425 0.00235 D30 -0.00279 0.00002 0.00685 -0.00002 0.00684 0.00406 D31 -3.14147 0.00002 0.00575 0.00036 0.00611 -3.13536 D32 0.00187 -0.00004 0.00718 -0.00359 0.00359 0.00545 D33 -3.12083 -0.00005 -0.00238 -0.00238 -0.00484 -3.12567 D34 3.12444 0.00016 -0.00029 0.00950 0.00920 3.13364 D35 -0.00366 0.00006 -0.00312 0.00369 0.00057 -0.00309 D36 -0.03518 0.00017 0.00902 0.00833 0.01731 -0.01787 D37 3.11991 0.00007 0.00619 0.00251 0.00867 3.12859 D38 -3.12500 -0.00015 -0.00508 -0.00760 -0.01271 -3.13771 D39 0.01367 -0.00015 -0.00398 -0.00796 -0.01197 0.00170 D40 0.00370 -0.00005 -0.00246 -0.00201 -0.00448 -0.00078 D41 -3.14081 -0.00005 -0.00136 -0.00238 -0.00374 3.13864 D42 -0.00508 -0.00012 0.01292 -0.00960 0.00332 -0.00175 D43 3.14004 -0.00012 0.01158 -0.00916 0.00243 -3.14072 D44 -0.00200 0.00034 -0.01838 0.02187 0.00350 0.00150 D45 -3.13176 -0.00049 0.01870 -0.02871 -0.01003 3.14140 D46 0.00697 -0.00034 0.01007 -0.01896 -0.00890 -0.00193 D47 3.13676 0.00049 -0.02693 0.03153 0.00459 3.14135 D48 1.18756 -0.00005 0.00253 -0.00828 -0.00574 1.18182 D49 -2.97767 -0.00002 0.00296 -0.00922 -0.00626 -2.98393 D50 -0.97101 -0.00010 0.00546 -0.00992 -0.00446 -0.97547 D51 -0.94618 -0.00005 0.00458 -0.00801 -0.00343 -0.94961 D52 1.17177 -0.00002 0.00500 -0.00895 -0.00395 1.16783 D53 -3.10474 -0.00010 0.00751 -0.00965 -0.00215 -3.10690 D54 -2.99138 0.00001 0.00291 -0.00740 -0.00449 -2.99587 D55 -0.87343 0.00004 0.00333 -0.00834 -0.00501 -0.87844 D56 1.13323 -0.00004 0.00584 -0.00905 -0.00321 1.13002 D57 3.07003 -0.00006 -0.00333 0.00556 0.00222 3.07226 D58 -1.09739 -0.00009 -0.00461 0.00589 0.00128 -1.09611 D59 0.94942 -0.00005 -0.00219 0.00612 0.00393 0.95335 D60 0.96748 0.00010 -0.00423 0.00815 0.00393 0.97141 D61 3.08324 0.00006 -0.00550 0.00848 0.00298 3.08623 D62 -1.15313 0.00010 -0.00308 0.00871 0.00563 -1.14750 D63 -1.06396 0.00008 -0.00589 0.00768 0.00180 -1.06217 D64 1.05180 0.00004 -0.00717 0.00801 0.00085 1.05265 D65 3.09861 0.00008 -0.00475 0.00824 0.00350 3.10211 D66 3.08606 0.00003 -0.00517 0.00513 -0.00004 3.08601 D67 -1.03210 0.00007 -0.00643 0.00471 -0.00172 -1.03382 D68 1.02835 0.00011 -0.00494 0.00539 0.00045 1.02880 D69 0.93590 -0.00004 -0.00244 0.00411 0.00167 0.93757 D70 3.10093 -0.00000 -0.00370 0.00369 -0.00000 3.10093 D71 -1.12180 0.00005 -0.00221 0.00438 0.00216 -1.11964 D72 -1.07561 -0.00006 -0.00548 0.00353 -0.00195 -1.07756 D73 1.08942 -0.00003 -0.00673 0.00311 -0.00362 1.08579 D74 -3.13331 0.00002 -0.00525 0.00380 -0.00146 -3.13477 D75 1.13679 -0.00001 0.02293 -0.00337 0.01956 1.15635 D76 -1.02266 -0.00011 0.02457 -0.00375 0.02082 -1.00184 D77 -3.04597 0.00011 0.02246 -0.00247 0.01998 -3.02599 Item Value Threshold Converged? Maximum Force 0.003506 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.343853 0.001800 NO RMS Displacement 0.067567 0.001200 NO Predicted change in Energy=-2.793032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.986229 -5.111686 1.595544 2 8 0 6.649778 -6.422012 1.894767 3 7 0 2.895378 -0.788692 0.654110 4 6 0 4.120506 -1.319578 0.784838 5 6 0 4.402399 -2.668597 1.034427 6 7 0 3.626301 -3.806300 1.198843 7 6 0 4.471449 -4.745851 1.400998 8 7 0 5.779435 -4.326127 1.392937 9 6 0 5.743032 -2.988332 1.157939 10 7 0 6.775048 -2.162259 1.068482 11 6 0 6.381537 -0.924724 0.833197 12 7 0 5.152539 -0.469747 0.691656 13 1 0 7.573129 -5.098473 0.689681 14 1 0 2.897251 0.178403 0.422793 15 6 0 1.648308 -1.531315 0.606526 16 1 0 4.229313 -5.774458 1.556104 17 1 0 7.161938 -0.190753 0.746774 18 1 0 7.564833 -4.651035 2.385751 19 1 0 6.685431 -6.564983 2.829617 20 6 0 0.462593 -0.583828 0.440549 21 6 0 0.408840 0.126934 -0.915416 22 6 0 -0.841127 0.985967 -1.071095 23 8 0 -0.855781 1.692540 -2.282811 24 1 0 1.667474 -2.247753 -0.208885 25 1 0 1.536902 -2.099691 1.520290 26 1 0 -0.443706 -1.169131 0.573069 27 1 0 0.477282 0.149166 1.244735 28 1 0 1.274290 0.767032 -1.060131 29 1 0 0.435141 -0.615529 -1.712131 30 1 0 -1.734561 0.370408 -0.973388 31 1 0 -0.879624 1.735004 -0.289908 32 1 0 -0.926558 1.082403 -3.003864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385528 0.000000 3 N 6.025747 6.882516 0.000000 4 C 4.821794 5.802067 1.341591 0.000000 5 C 3.599960 4.458589 2.439220 1.400575 0.000000 6 N 3.626364 4.058037 3.152291 2.568935 1.386986 7 C 2.548686 2.792568 4.324460 3.498880 2.110481 8 N 1.454133 2.324233 4.623537 3.487287 2.184529 9 C 2.499134 3.627018 3.633371 2.357230 1.383756 10 N 3.003583 4.340960 4.136451 2.799493 2.426314 11 C 4.298543 5.605270 3.493405 2.295759 2.645481 12 N 5.072182 6.254490 2.279893 1.340145 2.348433 13 H 1.079451 2.014092 6.360568 5.119542 4.009573 14 H 6.788235 7.733928 0.994377 1.967581 3.277953 15 C 6.503123 7.112888 1.452218 2.487648 3.010237 16 H 2.835738 2.528373 5.239355 4.522460 3.154121 17 H 4.996685 6.356790 4.309251 3.244380 3.719880 18 H 1.082317 2.052985 6.302387 5.052219 3.969525 19 H 1.930152 0.946391 7.243125 6.186617 4.859708 20 C 8.024546 8.630202 2.450718 3.747024 4.496779 21 C 8.775540 9.472862 3.079717 4.331250 5.250275 22 C 10.274231 10.944777 4.481877 5.777355 6.729311 23 O 11.083152 11.816579 5.371519 6.576227 7.594211 24 H 6.304540 6.831774 2.093172 2.804703 3.033604 25 H 6.226793 6.705534 2.077124 2.797227 2.961553 26 H 8.473083 8.925086 3.361665 4.571599 5.093721 27 H 8.376517 9.038951 2.660002 3.954971 4.836380 28 H 8.616159 9.450378 2.826098 3.982311 5.096645 29 H 8.606562 9.238326 3.417872 4.506934 5.243835 30 H 10.616258 11.165143 5.042678 6.342651 7.136466 31 H 10.597345 11.313779 4.637979 5.957084 7.003237 32 H 11.051402 11.735148 5.611503 6.752528 7.666523 6 7 8 9 10 6 N 0.000000 7 C 1.279804 0.000000 8 N 2.223484 1.373703 0.000000 9 C 2.269646 2.182859 1.358766 0.000000 10 N 3.554500 3.477367 2.403922 1.324936 0.000000 11 C 4.003561 4.309507 3.499340 2.184404 1.319736 12 N 3.703947 4.387723 3.969441 2.628568 2.374685 13 H 4.184066 3.201677 2.075675 2.832176 3.066231 14 H 4.124516 5.261489 5.434976 4.320546 4.575251 15 C 3.072272 4.351386 5.049320 4.381064 5.186035 16 H 2.089235 1.068045 2.127714 3.195682 4.445956 17 H 5.077133 5.330634 4.407966 3.163668 2.034703 18 H 4.199329 3.247730 2.068548 2.755189 2.924545 19 H 4.430353 3.201860 2.810223 4.058948 4.742742 20 C 4.579125 5.857971 6.571199 5.846308 6.537035 21 C 5.503860 6.753858 7.348574 6.515925 7.050167 22 C 6.933712 8.196856 8.838645 8.007171 8.514414 23 O 7.902419 9.132509 9.683056 8.791681 9.182603 24 H 2.871893 4.085890 4.877879 4.361976 5.265576 25 H 2.716880 3.953222 4.792946 4.314222 5.257968 26 H 4.889910 6.134913 7.026116 6.475129 7.303572 27 H 5.056100 6.319730 6.939960 6.130216 6.710858 28 H 5.616965 6.831609 7.228704 6.244378 6.585597 29 H 5.370130 6.560711 7.209124 6.483919 7.093561 30 H 7.134587 8.386202 9.171536 8.469834 9.110274 31 H 7.295601 8.572901 9.160368 8.262308 8.696429 32 H 7.892446 9.083493 9.672353 8.852961 9.296589 11 12 13 14 15 11 C 0.000000 12 N 1.318133 0.000000 13 H 4.342887 5.223444 0.000000 14 H 3.677713 2.361929 7.055529 0.000000 15 C 4.777320 3.662487 6.916288 2.125266 0.000000 16 H 5.354865 5.453400 3.519766 6.204461 5.056436 17 H 1.074806 2.029423 4.925247 4.292877 5.675993 18 H 4.206662 5.115886 1.754116 6.997357 6.921240 19 H 5.990873 6.638714 2.741894 8.100393 7.460064 20 C 5.941740 4.698049 8.426376 2.551249 1.526826 21 C 6.311635 5.043946 9.011562 2.825888 2.569509 22 C 7.709990 6.414860 10.531878 4.106011 3.917704 23 O 8.302913 7.044349 11.224977 4.868075 5.001197 24 H 5.005870 4.014718 6.618972 2.792419 1.085608 25 H 5.032210 4.051689 6.791071 2.871370 1.081863 26 H 6.834570 5.641025 8.928773 3.605611 2.123399 27 H 6.015217 4.748366 8.842899 2.555914 2.145375 28 H 5.703570 4.431614 8.783016 2.275863 2.863571 29 H 6.475641 5.296536 8.764495 3.354134 2.772474 30 H 8.414997 7.135151 10.922800 4.841474 4.190046 31 H 7.814088 6.497029 10.913525 4.146773 4.226449 32 H 8.494696 7.281584 11.139578 5.213512 5.147463 16 17 18 19 20 16 H 0.000000 17 H 6.358700 0.000000 18 H 3.616088 4.768929 0.000000 19 H 2.877374 6.722804 2.152571 0.000000 20 C 6.509630 6.717849 8.412360 8.955756 0.000000 21 C 7.451902 6.961906 9.216015 9.909723 1.531899 22 C 8.849569 8.290860 10.695127 11.352597 2.539490 23 O 9.815881 8.775477 11.530098 12.296076 3.786378 24 H 4.702750 5.944213 6.876536 7.283602 2.154564 25 H 4.555686 5.990276 6.602601 6.939778 2.148911 26 H 6.634193 7.670282 8.918867 9.221271 1.086977 27 H 7.018833 6.711791 8.635811 9.280774 1.088215 28 H 7.639892 6.232709 8.988910 9.908029 2.176170 29 H 7.189691 7.174709 9.160266 9.751390 2.153088 30 H 8.928914 9.078632 11.089519 11.552435 2.781595 31 H 9.268280 8.333664 10.920142 11.655525 2.777066 32 H 9.715599 9.006219 11.576873 12.265985 4.070632 21 22 23 24 25 21 C 0.000000 22 C 1.524661 0.000000 23 O 2.433138 1.402753 0.000000 24 H 2.778935 4.182515 5.117998 0.000000 25 H 3.487556 4.678844 5.879586 1.740407 0.000000 26 H 2.149932 2.739647 4.063868 2.496390 2.384529 27 H 2.161350 2.793118 4.074634 3.045454 2.501217 28 H 1.086127 2.126744 2.624636 3.157237 3.865959 29 H 1.089356 2.145827 2.705427 2.538218 3.723595 30 H 2.157964 1.089350 2.057882 4.360398 4.798155 31 H 2.153437 1.082955 1.993498 4.728279 4.880707 32 H 2.656656 1.937058 0.947203 5.062692 6.054942 26 27 28 29 30 26 H 0.000000 27 H 1.742774 0.000000 28 H 3.060650 2.515828 0.000000 29 H 2.510177 3.054438 1.743775 0.000000 30 H 2.535353 3.140266 3.036119 2.495079 0.000000 31 H 3.060841 2.590599 2.483859 3.045706 1.749339 32 H 4.254057 4.570808 2.953182 2.530962 2.298399 31 32 31 H 0.000000 32 H 2.791710 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.654750 -0.266801 -0.396228 2 8 0 5.275729 -1.505321 -0.384434 3 7 0 -1.255295 0.468475 0.520489 4 6 0 0.013453 0.842032 0.295541 5 6 0 1.103535 -0.023829 0.141872 6 7 0 1.253850 -1.402639 0.146239 7 6 0 2.504856 -1.590520 -0.047626 8 7 0 3.226182 -0.428773 -0.178373 9 6 0 2.330032 0.585308 -0.056717 10 7 0 2.578816 1.885435 -0.113583 11 6 0 1.476427 2.593449 0.045033 12 7 0 0.246949 2.160557 0.241146 13 1 0 4.815607 0.196964 -1.357612 14 1 0 -1.900332 1.224853 0.545042 15 6 0 -1.754789 -0.895060 0.505829 16 1 0 2.985050 -2.541921 -0.118128 17 1 0 1.593678 3.661325 0.011853 18 1 0 5.044821 0.389706 0.370750 19 1 0 5.664831 -1.669598 0.462483 20 6 0 -3.253551 -0.923347 0.795849 21 6 0 -4.120236 -0.303407 -0.304717 22 6 0 -5.610963 -0.441203 -0.016035 23 8 0 -6.403256 0.188608 -0.987286 24 1 0 -1.554124 -1.359362 -0.454744 25 1 0 -1.227313 -1.475853 1.250730 26 1 0 -3.539772 -1.963007 0.932619 27 1 0 -3.442214 -0.423721 1.744001 28 1 0 -3.900808 0.752675 -0.432044 29 1 0 -3.893163 -0.784486 -1.255347 30 1 0 -5.879839 -1.492681 0.077694 31 1 0 -5.855654 0.038332 0.923626 32 1 0 -6.305151 -0.260621 -1.815393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984063 0.1749810 0.1577120 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1183.2586503101 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.44D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000733 0.000295 -0.000221 Ang= -0.09 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) = -809.381306658 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0013 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 -0.000701937 -0.000864676 0.000734926 2 8 0.003131396 0.000276990 -0.000692201 3 7 0.000562098 -0.001872809 -0.001090262 4 6 0.002682128 0.004761427 0.002055898 5 6 -0.000389683 -0.002746805 0.000439562 6 7 0.000119168 0.000944712 -0.000963300 7 6 0.001765500 0.000800158 -0.001070123 8 7 -0.000026945 -0.000560819 0.002202850 9 6 -0.002305931 0.000312331 -0.000673512 10 7 0.000623755 0.003548329 -0.000587309 11 6 0.001251907 -0.004824839 0.001202548 12 7 -0.003407647 -0.000716454 -0.000965772 13 1 -0.000906109 -0.001176499 -0.000388435 14 1 -0.000184616 0.000500686 0.000169333 15 6 -0.000594970 0.000486381 0.000128988 16 1 -0.000372422 -0.000230187 0.000280360 17 1 0.000008726 0.000498802 -0.000139915 18 1 0.000302821 0.000375340 -0.000746842 19 1 -0.001612766 0.000381780 0.000233189 20 6 0.000833315 -0.000073771 -0.000402401 21 6 -0.000442235 0.000126100 0.000636624 22 6 0.000310596 -0.000112506 -0.000727148 23 8 -0.000373886 0.000019859 0.000342109 24 1 -0.000150617 0.000070436 0.000251925 25 1 -0.000116275 0.000121567 -0.000089448 26 1 0.000066331 -0.000059404 0.000019636 27 1 -0.000192781 -0.000192347 -0.000050919 28 1 -0.000169826 -0.000137595 -0.000227123 29 1 0.000115110 0.000102521 0.000040757 30 1 0.000062604 0.000204821 0.000123314 31 1 -0.000022775 0.000006607 -0.000177293 32 1 0.000135967 0.000029864 0.000129986 ------------------------------------------------------------------- Cartesian Forces: Max 0.004824839 RMS 0.001206888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003116625 RMS 0.000559491 Search for a local minimum. Step number 8 out of a maximum of 176 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 7 8 DE= -3.24D-04 DEPred=-2.79D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 1.9727D+00 1.2721D+00 Trust test= 1.16D+00 RLast= 4.24D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00240 0.00260 0.00320 0.01026 Eigenvalues --- 0.01216 0.01305 0.01336 0.01442 0.01637 Eigenvalues --- 0.01821 0.01994 0.02160 0.02198 0.02269 Eigenvalues --- 0.02339 0.02737 0.03061 0.03319 0.03496 Eigenvalues --- 0.04337 0.04729 0.04785 0.04837 0.05451 Eigenvalues --- 0.05736 0.06378 0.06836 0.07832 0.08276 Eigenvalues --- 0.08559 0.09235 0.11500 0.11765 0.12168 Eigenvalues --- 0.12391 0.12712 0.13872 0.13985 0.15890 Eigenvalues --- 0.15934 0.16006 0.16186 0.16268 0.21824 Eigenvalues --- 0.21913 0.21967 0.22145 0.22240 0.22785 Eigenvalues --- 0.23632 0.24057 0.24943 0.25209 0.25793 Eigenvalues --- 0.27139 0.28330 0.28543 0.29101 0.30235 Eigenvalues --- 0.33668 0.33709 0.33723 0.33737 0.33765 Eigenvalues --- 0.33810 0.33844 0.33894 0.33961 0.34695 Eigenvalues --- 0.36435 0.37875 0.38337 0.38538 0.38646 Eigenvalues --- 0.39828 0.40496 0.41293 0.42057 0.43024 Eigenvalues --- 0.46450 0.49369 0.49554 0.49791 0.50757 Eigenvalues --- 0.54833 0.62419 0.69759 0.70152 0.72945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.08778911D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.84621 1.37506 -1.80479 -2.00000 1.58352 Iteration 1 RMS(Cart)= 0.09154382 RMS(Int)= 0.01297989 Iteration 2 RMS(Cart)= 0.02337770 RMS(Int)= 0.00053104 Iteration 3 RMS(Cart)= 0.00069500 RMS(Int)= 0.00008993 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00008993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61827 -0.00109 0.00495 -0.00521 -0.00026 2.61800 R2 2.74791 0.00060 -0.00796 0.00362 -0.00434 2.74358 R3 2.03987 -0.00018 -0.00088 0.00278 0.00190 2.04177 R4 2.04528 -0.00022 -0.00343 0.00075 -0.00267 2.04261 R5 1.78842 0.00011 -0.01056 0.00895 -0.00161 1.78681 R6 2.53524 -0.00007 -0.00047 -0.00273 -0.00321 2.53203 R7 1.87910 0.00045 -0.00032 0.00161 0.00128 1.88038 R8 2.74429 0.00016 0.00072 0.00004 0.00076 2.74505 R9 2.64670 0.00185 0.01478 -0.00939 0.00542 2.65212 R10 2.53251 -0.00310 -0.00734 -0.00134 -0.00867 2.52384 R11 2.62102 -0.00117 -0.00292 -0.00035 -0.00330 2.61772 R12 2.61492 -0.00054 -0.01111 0.00443 -0.00667 2.60825 R13 2.41848 0.00070 -0.00351 0.00290 -0.00062 2.41786 R14 2.59592 -0.00086 0.00249 0.00085 0.00337 2.59929 R15 2.01831 0.00035 -0.00056 0.00059 0.00003 2.01834 R16 2.56770 0.00084 -0.00680 0.00407 -0.00270 2.56499 R17 2.50377 0.00102 0.00856 -0.00154 0.00700 2.51077 R18 2.49394 -0.00312 -0.01226 0.00345 -0.00884 2.48510 R19 2.49091 0.00134 -0.00325 0.01006 0.00679 2.49770 R20 2.03109 0.00036 0.00354 -0.00203 0.00151 2.03260 R21 2.88528 -0.00027 0.00418 -0.00638 -0.00220 2.88308 R22 2.05150 -0.00024 -0.00363 0.00136 -0.00226 2.04924 R23 2.04443 -0.00013 -0.00653 0.00764 0.00111 2.04554 R24 2.89487 -0.00000 0.00847 -0.00606 0.00241 2.89728 R25 2.05409 -0.00002 -0.00562 0.00445 -0.00116 2.05293 R26 2.05643 -0.00017 -0.00212 0.00105 -0.00107 2.05536 R27 2.88119 0.00002 -0.00018 0.00111 0.00093 2.88212 R28 2.05248 -0.00019 -0.00593 0.00394 -0.00199 2.05049 R29 2.05858 -0.00010 -0.00430 0.00276 -0.00154 2.05704 R30 2.65082 -0.00038 0.00321 -0.00270 0.00052 2.65134 R31 2.05857 -0.00016 -0.00220 0.00098 -0.00122 2.05735 R32 2.04649 -0.00012 -0.00511 0.00401 -0.00110 2.04539 R33 1.78995 -0.00013 -0.00852 0.00717 -0.00135 1.78860 A1 1.91714 0.00160 0.00171 -0.00453 -0.00268 1.91446 A2 1.90164 -0.00120 -0.01017 -0.00019 -0.01050 1.89114 A3 1.95482 0.00003 0.01015 -0.00115 0.00947 1.96429 A4 1.90465 0.00000 0.00901 0.00975 0.01860 1.92325 A5 1.89174 -0.00079 -0.00518 -0.00945 -0.01431 1.87744 A6 1.89318 0.00035 -0.00606 0.00605 0.00009 1.89327 A7 1.92522 0.00008 0.01624 -0.01258 0.00366 1.92888 A8 1.98866 -0.00049 -0.01672 0.01262 -0.00384 1.98482 A9 2.19571 0.00129 0.01158 -0.01227 -0.00046 2.19525 A10 2.08442 -0.00076 -0.00391 0.00291 -0.00080 2.08362 A11 2.19236 -0.00001 0.00063 -0.00876 -0.00831 2.18405 A12 2.03256 -0.00013 0.00717 -0.00026 0.00672 2.03928 A13 2.05803 0.00015 -0.00782 0.00963 0.00173 2.05977 A14 2.34421 0.00056 0.00757 -0.00800 -0.00055 2.34366 A15 2.01913 -0.00049 -0.00217 0.00045 -0.00173 2.01739 A16 1.91984 -0.00007 -0.00531 0.00759 0.00220 1.92204 A17 1.82492 -0.00001 0.00697 -0.00834 -0.00135 1.82357 A18 1.98618 0.00044 -0.00755 0.00738 -0.00018 1.98600 A19 2.18984 -0.00051 0.01213 -0.00833 0.00371 2.19355 A20 2.10712 0.00007 -0.00433 0.00093 -0.00349 2.10363 A21 2.24506 0.00066 -0.00333 0.00335 -0.00021 2.24486 A22 2.18734 0.00023 0.00409 -0.00116 0.00269 2.19003 A23 1.85077 -0.00089 -0.00055 -0.00214 -0.00278 1.84799 A24 1.84304 0.00054 0.00648 -0.00439 0.00212 1.84516 A25 2.22000 -0.00013 0.00408 -0.00313 0.00093 2.22093 A26 2.22014 -0.00041 -0.01054 0.00752 -0.00308 2.21706 A27 1.94382 -0.00037 -0.00277 0.00138 -0.00141 1.94241 A28 2.24059 0.00104 0.00020 0.00160 0.00172 2.24231 A29 2.02438 -0.00015 0.00828 -0.00406 0.00415 2.02853 A30 2.01822 -0.00090 -0.00827 0.00243 -0.00591 2.01230 A31 2.08480 -0.00020 0.00864 -0.00992 -0.00124 2.08356 A32 1.93169 0.00014 0.00882 -0.00915 -0.00032 1.93136 A33 1.92509 0.00008 -0.00566 0.00460 -0.00105 1.92404 A34 1.90648 -0.00000 -0.00301 0.00636 0.00333 1.90981 A35 1.91941 -0.00012 0.00305 -0.00332 -0.00023 1.91917 A36 1.91545 -0.00012 -0.00512 0.00236 -0.00277 1.91268 A37 1.86451 0.00001 0.00151 -0.00042 0.00110 1.86561 A38 1.99478 0.00076 0.00438 -0.00194 0.00248 1.99726 A39 1.87559 -0.00031 -0.01044 0.00603 -0.00446 1.87113 A40 1.90411 -0.00019 0.00732 -0.00597 0.00145 1.90556 A41 1.90550 -0.00020 -0.00788 0.00777 -0.00017 1.90533 A42 1.91992 -0.00018 0.00109 -0.00215 -0.00095 1.91898 A43 1.85861 0.00006 0.00522 -0.00367 0.00153 1.86014 A44 1.96120 0.00019 -0.00796 0.00504 -0.00294 1.95826 A45 1.94273 0.00011 0.00212 -0.00133 0.00079 1.94352 A46 1.90741 -0.00011 0.00021 -0.00180 -0.00160 1.90581 A47 1.88347 -0.00016 0.00135 -0.00035 0.00100 1.88447 A48 1.90617 0.00001 -0.00334 0.00403 0.00068 1.90685 A49 1.85979 -0.00006 0.00842 -0.00605 0.00238 1.86217 A50 1.96120 0.00050 -0.00297 0.00345 0.00049 1.96170 A51 1.92288 -0.00006 0.00197 -0.00161 0.00038 1.92326 A52 1.92324 -0.00002 -0.00061 0.00219 0.00156 1.92480 A53 1.93215 -0.00014 0.00532 -0.00700 -0.00165 1.93049 A54 1.84871 -0.00028 -0.00643 0.00477 -0.00167 1.84703 A55 1.87233 -0.00003 0.00263 -0.00175 0.00087 1.87319 A56 1.91123 -0.00011 0.00831 -0.00741 0.00090 1.91212 D1 -1.72179 0.00097 -0.02759 0.05597 0.02857 -1.69322 D2 2.47586 0.00074 -0.03286 0.04690 0.01390 2.48976 D3 0.38135 0.00109 -0.02530 0.04020 0.01486 0.39622 D4 -0.06175 -0.00028 -0.22749 -0.04521 -0.27291 -0.33467 D5 3.07411 -0.00000 -0.20561 -0.03109 -0.23688 2.83723 D6 2.02193 -0.00078 -0.23385 -0.04223 -0.27603 1.74590 D7 -1.12539 -0.00051 -0.21197 -0.02810 -0.23999 -1.36538 D8 -2.20265 -0.00081 -0.23903 -0.03490 -0.27381 -2.47646 D9 0.93321 -0.00054 -0.21716 -0.02077 -0.23777 0.69544 D10 -3.07839 0.00027 0.00208 -0.00469 -0.00283 -3.08121 D11 0.08679 -0.00041 0.02410 -0.03582 -0.01178 0.07502 D12 -0.12066 0.00043 -0.04926 0.01653 -0.03267 -0.15332 D13 3.04453 -0.00025 -0.02723 -0.01460 -0.04162 3.00291 D14 -3.13424 -0.00008 0.10870 -0.01448 0.09433 -3.03991 D15 -1.00614 -0.00007 0.11472 -0.02170 0.09311 -0.91303 D16 1.03813 -0.00001 0.11147 -0.01576 0.09581 1.13394 D17 -0.18569 0.00013 0.05415 0.00860 0.06266 -0.12303 D18 1.94240 0.00013 0.06017 0.00139 0.06145 2.00385 D19 -2.29651 0.00019 0.05692 0.00733 0.06415 -2.23236 D20 0.01636 -0.00029 -0.00335 -0.01162 -0.01510 0.00126 D21 -3.12013 -0.00047 0.01766 -0.02129 -0.00372 -3.12385 D22 3.13405 0.00039 -0.02578 0.01979 -0.00599 3.12806 D23 -0.00244 0.00021 -0.00476 0.01013 0.00539 0.00295 D24 3.12219 0.00032 -0.02039 0.02255 0.00209 3.12428 D25 0.00230 -0.00030 -0.00020 -0.00584 -0.00605 -0.00375 D26 3.14067 0.00017 0.00821 0.00584 0.01411 -3.12841 D27 -0.00582 0.00034 -0.01194 0.01509 0.00318 -0.00264 D28 -3.14142 -0.00020 -0.00776 -0.00469 -0.01238 3.12939 D29 0.00235 -0.00001 -0.00475 -0.00138 -0.00612 -0.00378 D30 0.00406 -0.00034 0.00832 -0.01201 -0.00370 0.00036 D31 -3.13536 -0.00015 0.01134 -0.00870 0.00256 -3.13281 D32 0.00545 -0.00020 0.01118 -0.01259 -0.00144 0.00401 D33 -3.12567 -0.00021 -0.00554 -0.01021 -0.01592 -3.14159 D34 3.13364 0.00023 0.01234 0.01746 0.02970 -3.11985 D35 -0.00309 -0.00000 -0.00628 0.00547 -0.00082 -0.00391 D36 -0.01787 0.00023 0.02840 0.01514 0.04340 0.02553 D37 3.12859 -0.00000 0.00978 0.00315 0.01288 3.14146 D38 -3.13771 -0.00002 -0.01928 -0.00717 -0.02657 3.11890 D39 0.00170 -0.00021 -0.02224 -0.01050 -0.03280 -0.03109 D40 -0.00078 0.00021 -0.00164 0.00433 0.00270 0.00192 D41 3.13864 0.00002 -0.00459 0.00100 -0.00353 3.13511 D42 -0.00175 -0.00009 0.01751 -0.01103 0.00649 0.00473 D43 -3.14072 0.00014 0.02110 -0.00701 0.01402 -3.12670 D44 0.00150 -0.00001 -0.02393 0.01678 -0.00714 -0.00564 D45 3.14140 0.00015 0.01452 -0.00883 0.00575 -3.13604 D46 -0.00193 0.00021 0.01651 -0.00899 0.00750 0.00557 D47 3.14135 0.00005 -0.02191 0.01655 -0.00530 3.13606 D48 1.18182 0.00009 -0.00808 0.00057 -0.00755 1.17427 D49 -2.98393 0.00010 -0.02293 0.01354 -0.00939 -2.99332 D50 -0.97547 -0.00008 -0.01863 0.00939 -0.00922 -0.98469 D51 -0.94961 -0.00003 -0.00893 0.00311 -0.00586 -0.95547 D52 1.16783 -0.00002 -0.02378 0.01608 -0.00770 1.16013 D53 -3.10690 -0.00020 -0.01948 0.01193 -0.00753 -3.11442 D54 -2.99587 0.00010 -0.00956 0.00417 -0.00541 -3.00129 D55 -0.87844 0.00011 -0.02441 0.01715 -0.00725 -0.88569 D56 1.13002 -0.00007 -0.02011 0.01300 -0.00708 1.12294 D57 3.07226 -0.00003 0.00327 0.00628 0.00957 3.08182 D58 -1.09611 -0.00002 0.00089 0.00843 0.00935 -1.08676 D59 0.95335 -0.00009 0.01263 -0.00090 0.01175 0.96510 D60 0.97141 -0.00000 0.01960 -0.00582 0.01377 0.98518 D61 3.08623 0.00001 0.01723 -0.00367 0.01356 3.09978 D62 -1.14750 -0.00006 0.02896 -0.01300 0.01595 -1.13154 D63 -1.06217 0.00014 0.01725 -0.00467 0.01256 -1.04961 D64 1.05265 0.00015 0.01488 -0.00252 0.01234 1.06499 D65 3.10211 0.00008 0.02661 -0.01186 0.01474 3.11685 D66 3.08601 0.00001 -0.00037 0.00670 0.00634 3.09235 D67 -1.03382 0.00014 0.00594 -0.00111 0.00483 -1.02899 D68 1.02880 0.00006 0.01000 -0.00290 0.00709 1.03589 D69 0.93757 -0.00015 0.00122 0.00533 0.00656 0.94413 D70 3.10093 -0.00002 0.00753 -0.00248 0.00505 3.10597 D71 -1.11964 -0.00010 0.01159 -0.00428 0.00731 -1.11233 D72 -1.07756 0.00000 -0.00771 0.01055 0.00285 -1.07471 D73 1.08579 0.00014 -0.00140 0.00274 0.00134 1.08713 D74 -3.13477 0.00005 0.00265 0.00094 0.00360 -3.13117 D75 1.15635 -0.00004 0.02606 -0.00781 0.01823 1.17459 D76 -1.00184 -0.00022 0.02160 -0.00301 0.01861 -0.98323 D77 -3.02599 0.00004 0.01944 -0.00009 0.01935 -3.00664 Item Value Threshold Converged? Maximum Force 0.003117 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.633751 0.001800 NO RMS Displacement 0.108475 0.001200 NO Predicted change in Energy=-4.206691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.962889 -5.133917 1.464978 2 8 0 6.658005 -6.356247 2.041396 3 7 0 2.865493 -0.781206 0.773847 4 6 0 4.093888 -1.308899 0.862759 5 6 0 4.376231 -2.669881 1.056815 6 7 0 3.599453 -3.807178 1.205340 7 6 0 4.445302 -4.753718 1.365545 8 7 0 5.755826 -4.336704 1.341344 9 6 0 5.715008 -2.994859 1.140984 10 7 0 6.750526 -2.166868 1.054816 11 6 0 6.355623 -0.925415 0.875294 12 7 0 5.122203 -0.461288 0.774225 13 1 0 7.391727 -5.315062 0.489952 14 1 0 2.862164 0.195089 0.581563 15 6 0 1.624136 -1.529980 0.681795 16 1 0 4.206541 -5.784459 1.511562 17 1 0 7.133025 -0.187058 0.789267 18 1 0 7.671243 -4.564810 2.050385 19 1 0 6.832228 -6.337142 2.970550 20 6 0 0.444466 -0.590221 0.451863 21 6 0 0.449881 0.112828 -0.910607 22 6 0 -0.791789 0.973362 -1.119967 23 8 0 -0.761370 1.668273 -2.338432 24 1 0 1.682109 -2.254988 -0.122535 25 1 0 1.471152 -2.087226 1.597094 26 1 0 -0.461290 -1.182958 0.543783 27 1 0 0.414686 0.147863 1.250190 28 1 0 1.321324 0.749436 -1.023291 29 1 0 0.505183 -0.635448 -1.699239 30 1 0 -1.689415 0.361251 -1.050216 31 1 0 -0.857546 1.730886 -0.349663 32 1 0 -0.823902 1.053547 -3.055397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385388 0.000000 3 N 6.017675 6.860824 0.000000 4 C 4.819191 5.782699 1.339895 0.000000 5 C 3.595674 4.445806 2.435055 1.403441 0.000000 6 N 3.624962 4.068351 3.143468 2.569674 1.385240 7 C 2.548074 2.814414 4.315872 3.499009 2.107715 8 N 1.451839 2.320033 4.617104 3.486931 2.182324 9 C 2.497549 3.605401 3.626953 2.355399 1.380225 10 N 3.002785 4.304974 4.134306 2.798343 2.426995 11 C 4.292783 5.562837 3.494581 2.294050 2.644636 12 N 5.069392 6.222134 2.279274 1.335558 2.348237 13 H 1.080458 2.007334 6.412740 5.202314 4.051115 14 H 6.781938 7.711000 0.995056 1.964229 3.275106 15 C 6.488761 7.105012 1.452619 2.486221 3.002339 16 H 2.832460 2.572420 5.232129 4.523746 3.152172 17 H 4.995693 6.312873 4.308722 3.240414 3.719665 18 H 1.080902 2.058149 6.248235 4.980852 3.928745 19 H 1.931726 0.945539 7.171395 6.101190 4.810728 20 C 8.010082 8.624485 2.449800 3.742140 4.488845 21 C 8.694309 9.439494 3.077639 4.294755 5.199081 22 C 10.203716 10.918645 4.476690 5.745411 6.687303 23 O 10.972688 11.773824 5.370322 6.533352 7.532743 24 H 6.220536 6.801652 2.091872 2.771744 2.970067 25 H 6.281636 6.732413 2.080291 2.832628 3.011788 26 H 8.460326 8.926933 3.358842 4.568069 5.086821 27 H 8.415599 9.050331 2.663931 3.976026 4.865276 28 H 8.522475 9.400170 2.820820 3.934594 5.034980 29 H 8.482362 9.196581 3.421763 4.460512 5.169116 30 H 10.553929 11.151783 5.037816 6.316285 7.100661 31 H 10.563032 11.296123 4.629676 5.935230 6.981214 32 H 10.924862 11.698773 5.625039 6.716975 7.603656 6 7 8 9 10 6 N 0.000000 7 C 1.279478 0.000000 8 N 2.224599 1.375485 0.000000 9 C 2.267064 2.180864 1.357335 0.000000 10 N 3.555635 3.478852 2.404105 1.328643 0.000000 11 C 4.001245 4.306457 3.494832 2.182562 1.315059 12 N 3.701299 4.385523 3.967613 2.627720 2.374694 13 H 4.143288 3.124610 2.087636 2.935740 3.262106 14 H 4.117139 5.254679 5.430258 4.315952 4.574076 15 C 3.059674 4.338084 5.038210 4.369435 5.179251 16 H 2.090925 1.068061 2.127264 3.192910 4.446060 17 H 5.075876 5.330135 4.406930 3.165158 2.033831 18 H 4.227006 3.303239 2.055138 2.668072 2.754815 19 H 4.468503 3.283396 2.795479 3.970686 4.589978 20 C 4.568423 5.846043 6.560325 5.834020 6.528075 21 C 5.455592 6.695336 7.281667 6.448900 6.982695 22 C 6.895188 8.148886 8.782147 7.949659 8.454421 23 O 7.845741 9.059296 9.595537 8.706010 9.091260 24 H 2.801563 4.011642 4.803296 4.290474 5.204111 25 H 2.764303 4.001170 4.846028 4.363731 5.307749 26 H 4.879941 6.123746 7.016748 6.464232 7.296542 27 H 5.078100 6.347021 6.974771 6.162958 6.748261 28 H 5.560521 6.763910 7.150183 6.165086 6.503813 29 H 5.298203 6.471289 7.107298 6.385606 6.995311 30 H 7.101792 8.344672 9.122606 8.419638 9.058429 31 H 7.276883 8.550569 9.133008 8.231231 8.663014 32 H 7.832407 9.001865 9.574913 8.761082 9.199831 11 12 13 14 15 11 C 0.000000 12 N 1.321724 0.000000 13 H 4.526698 5.365694 0.000000 14 H 3.680498 2.361298 7.133519 0.000000 15 C 4.773877 3.658841 6.901358 2.125705 0.000000 16 H 5.351046 5.451446 3.377784 6.198971 5.045584 17 H 1.075605 2.029491 5.143243 4.292952 5.671229 18 H 4.044365 4.996507 1.753841 6.923967 6.902951 19 H 5.822717 6.501822 2.740629 8.008665 7.447914 20 C 5.935775 4.690604 8.401786 2.545348 1.525660 21 C 6.256611 4.999886 8.922599 2.837684 2.571661 22 C 7.659760 6.373499 10.445384 4.105153 3.917877 23 O 8.228416 6.988568 11.101338 4.881253 5.004121 24 H 4.960358 3.981932 6.506837 2.809121 1.084410 25 H 5.072362 4.080559 6.833585 2.859227 1.082451 26 H 6.829827 5.634652 8.873954 3.598025 2.118602 27 H 6.048736 4.770569 8.893852 2.537605 2.144994 28 H 5.635061 4.375339 8.713083 2.292824 2.862647 29 H 6.398433 5.240728 8.609055 3.383373 2.778771 30 H 8.371722 7.099527 10.819416 4.838096 4.190016 31 H 7.783718 6.467314 10.881215 4.130629 4.225624 32 H 8.420938 7.233042 10.982952 5.248954 5.160825 16 17 18 19 20 16 H 0.000000 17 H 6.357431 0.000000 18 H 3.712416 4.587463 0.000000 19 H 3.054233 6.532381 2.166058 0.000000 20 C 6.500483 6.709188 8.401127 8.954015 0.000000 21 C 7.399824 6.902457 9.099222 9.869136 1.533177 22 C 8.807746 8.233737 10.599311 11.327022 2.538457 23 O 9.749143 8.691733 11.367585 12.244781 3.786895 24 H 4.636831 5.900864 6.776915 7.263256 2.152474 25 H 4.599913 6.026610 6.692161 6.977772 2.146314 26 H 6.625636 7.663270 8.935595 9.254740 1.086361 27 H 7.045490 6.742455 8.689489 9.284383 1.087649 28 H 7.579033 6.159403 8.832336 9.825498 2.177071 29 H 7.107855 7.093800 8.991773 9.713276 2.152434 30 H 8.893523 9.028830 11.022781 11.560857 2.777586 31 H 9.251462 8.296077 10.869050 11.629682 2.779427 32 H 9.639543 8.923746 11.393087 12.229090 4.075733 21 22 23 24 25 21 C 0.000000 22 C 1.525154 0.000000 23 O 2.434177 1.403026 0.000000 24 H 2.783163 4.187754 5.125696 0.000000 25 H 3.488810 4.676593 5.880160 1.740624 0.000000 26 H 2.150475 2.743539 4.065307 2.487446 2.379390 27 H 2.161368 2.784721 4.070990 3.043752 2.496415 28 H 1.085072 2.127143 2.628968 3.157228 3.864649 29 H 1.088538 2.146151 2.705523 2.548344 3.729151 30 H 2.158191 1.088704 2.056471 4.367204 4.795046 31 H 2.154562 1.082374 1.992077 4.731662 4.877569 32 H 2.666008 1.937357 0.946487 5.082142 6.064438 26 27 28 29 30 26 H 0.000000 27 H 1.742822 0.000000 28 H 3.060650 2.520436 0.000000 29 H 2.502995 3.053015 1.743817 0.000000 30 H 2.536474 3.124842 3.035780 2.496177 0.000000 31 H 3.073394 2.585356 2.482840 3.045968 1.748908 32 H 4.252944 4.570825 2.970511 2.541326 2.291100 31 32 31 H 0.000000 32 H 2.789429 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.611273 -0.274192 -0.546075 2 8 0 5.288873 -1.446395 -0.252646 3 7 0 -1.245707 0.447914 0.631531 4 6 0 0.009559 0.831736 0.362633 5 6 0 1.092105 -0.036310 0.152308 6 7 0 1.240126 -1.413599 0.144915 7 6 0 2.483185 -1.600555 -0.093655 8 7 0 3.200135 -0.436603 -0.245831 9 6 0 2.306629 0.573147 -0.089586 10 7 0 2.554678 1.877145 -0.147476 11 6 0 1.464391 2.580588 0.066585 12 7 0 0.239804 2.146194 0.308746 13 1 0 4.746634 -0.056585 -1.595701 14 1 0 -1.890122 1.203344 0.696273 15 6 0 -1.747453 -0.914204 0.576871 16 1 0 2.966457 -2.549733 -0.172812 17 1 0 1.574338 3.650012 0.032373 18 1 0 4.972120 0.567826 0.027637 19 1 0 5.684901 -1.394595 0.604398 20 6 0 -3.255369 -0.942021 0.807204 21 6 0 -4.079843 -0.294102 -0.311311 22 6 0 -5.580250 -0.423775 -0.070358 23 8 0 -6.338186 0.222449 -1.058493 24 1 0 -1.511043 -1.362894 -0.381634 25 1 0 -1.253705 -1.510334 1.333536 26 1 0 -3.546098 -1.984005 0.906838 27 1 0 -3.480453 -0.464729 1.758261 28 1 0 -3.847085 0.760779 -0.413445 29 1 0 -3.826792 -0.763466 -1.260299 30 1 0 -5.859973 -1.473450 0.001843 31 1 0 -5.852089 0.047359 0.865415 32 1 0 -6.231196 -0.227181 -1.884462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1863073 0.1766293 0.1597104 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1184.9875871550 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.50D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001613 0.000444 -0.000315 Ang= -0.20 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) = -809.382182823 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0013 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 -0.001008181 -0.001633911 0.001794613 2 8 0.003966863 -0.001608360 -0.002328219 3 7 -0.000327345 0.000288488 -0.001793710 4 6 0.001613602 -0.000047195 0.001355653 5 6 -0.000977106 0.000569390 -0.000148145 6 7 0.000043519 0.000148161 0.000052050 7 6 0.003557905 -0.000658031 -0.001413370 8 7 -0.001211400 -0.000083029 0.001406102 9 6 0.001690861 0.001487338 -0.000046927 10 7 -0.000865361 0.000455089 0.000240776 11 6 -0.000417738 -0.000304742 -0.001173708 12 7 -0.000212333 0.000441834 0.000147066 13 1 -0.001955448 -0.000783752 -0.000272084 14 1 -0.000695130 0.000023163 0.000260265 15 6 -0.000514181 0.000997177 0.000811995 16 1 -0.000686505 -0.000514239 0.000114107 17 1 -0.000076247 -0.000112531 0.000498657 18 1 0.000412769 0.000223940 -0.000703398 19 1 -0.002013815 0.001109293 0.001623614 20 6 0.000779077 0.000265583 -0.001373925 21 6 -0.001484691 -0.000208054 0.001876508 22 6 0.000619901 -0.000183530 -0.001581443 23 8 -0.000256877 0.000564847 0.000821343 24 1 0.000075189 -0.000093309 -0.000005960 25 1 0.000113679 -0.000073801 -0.000238550 26 1 -0.000568148 0.000165017 0.000207277 27 1 -0.000256892 0.000040303 0.000389333 28 1 0.000397414 0.000080779 -0.000334869 29 1 0.000250312 -0.000053974 -0.000473230 30 1 -0.000262178 -0.000047849 0.000363250 31 1 0.000067811 0.000070195 0.000325910 32 1 0.000200674 -0.000524292 -0.000400979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966863 RMS 0.001007132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979588 RMS 0.000662803 Search for a local minimum. Step number 9 out of a maximum of 176 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 8 9 DE= -8.76D-04 DEPred=-4.21D-04 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-01 DXNew= 2.1393D+00 2.0116D+00 Trust test= 2.08D+00 RLast= 6.71D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00239 0.00258 0.00319 0.00682 Eigenvalues --- 0.01026 0.01241 0.01333 0.01456 0.01633 Eigenvalues --- 0.01831 0.01986 0.02174 0.02203 0.02288 Eigenvalues --- 0.02346 0.02741 0.03280 0.03510 0.03561 Eigenvalues --- 0.04359 0.04729 0.04791 0.04847 0.05459 Eigenvalues --- 0.05730 0.05977 0.06759 0.07812 0.08244 Eigenvalues --- 0.08579 0.09234 0.11518 0.11789 0.12151 Eigenvalues --- 0.12434 0.12708 0.13833 0.13986 0.15792 Eigenvalues --- 0.15876 0.16011 0.16189 0.16440 0.21597 Eigenvalues --- 0.21893 0.21970 0.22099 0.22186 0.22399 Eigenvalues --- 0.23623 0.24002 0.25142 0.25508 0.25914 Eigenvalues --- 0.27504 0.28241 0.29015 0.29824 0.30337 Eigenvalues --- 0.33667 0.33711 0.33723 0.33741 0.33765 Eigenvalues --- 0.33810 0.33843 0.33905 0.34059 0.34675 Eigenvalues --- 0.37398 0.37691 0.38195 0.38370 0.39055 Eigenvalues --- 0.40219 0.40492 0.41376 0.42691 0.44623 Eigenvalues --- 0.45564 0.49427 0.49551 0.49759 0.51231 Eigenvalues --- 0.56535 0.62099 0.69631 0.71176 0.79898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.65547109D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.48079 -0.31506 -0.67852 -0.63503 -2.00000 RFO-DIIS coefs: 2.14782 Iteration 1 RMS(Cart)= 0.11885059 RMS(Int)= 0.05841711 Iteration 2 RMS(Cart)= 0.07373408 RMS(Int)= 0.02059381 Iteration 3 RMS(Cart)= 0.03856240 RMS(Int)= 0.00149241 Iteration 4 RMS(Cart)= 0.00180381 RMS(Int)= 0.00037986 Iteration 5 RMS(Cart)= 0.00000264 RMS(Int)= 0.00037985 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61800 -0.00028 -0.00145 -0.00144 -0.00289 2.61511 R2 2.74358 0.00099 -0.01069 0.00463 -0.00606 2.73752 R3 2.04177 -0.00040 -0.00079 0.00243 0.00165 2.04342 R4 2.04261 0.00001 -0.00678 0.00160 -0.00519 2.03742 R5 1.78681 0.00125 -0.01298 0.01195 -0.00103 1.78579 R6 2.53203 0.00230 -0.00646 0.00297 -0.00349 2.52855 R7 1.88038 -0.00003 0.00313 -0.00050 0.00263 1.88301 R8 2.74505 0.00018 0.00112 0.00041 0.00153 2.74658 R9 2.65212 0.00151 0.03619 -0.01997 0.01624 2.66836 R10 2.52384 -0.00033 -0.03154 0.01024 -0.02135 2.50249 R11 2.61772 0.00025 -0.01442 0.00735 -0.00733 2.61040 R12 2.60825 0.00124 -0.02651 0.01331 -0.01323 2.59502 R13 2.41786 0.00121 -0.00329 0.00359 0.00023 2.41809 R14 2.59929 -0.00200 0.00298 -0.00184 0.00135 2.60064 R15 2.01834 0.00067 0.00121 0.00120 0.00240 2.02075 R16 2.56499 0.00298 -0.00919 0.00984 0.00087 2.56586 R17 2.51077 -0.00057 0.02637 -0.01135 0.01506 2.52583 R18 2.48510 -0.00001 -0.03783 0.01657 -0.02129 2.46381 R19 2.49770 -0.00024 0.01758 -0.00379 0.01373 2.51143 R20 2.03260 -0.00017 0.00837 -0.00565 0.00272 2.03532 R21 2.88308 0.00053 -0.00059 -0.00259 -0.00318 2.87990 R22 2.04924 0.00007 -0.00736 0.00311 -0.00425 2.04499 R23 2.04554 -0.00018 -0.00711 0.00864 0.00153 2.04706 R24 2.89728 -0.00067 0.01310 -0.01075 0.00236 2.89964 R25 2.05293 0.00040 -0.00812 0.00689 -0.00124 2.05169 R26 2.05536 0.00032 -0.00518 0.00368 -0.00150 2.05386 R27 2.88212 -0.00030 0.00165 -0.00088 0.00077 2.88290 R28 2.05049 0.00040 -0.01019 0.00727 -0.00292 2.04757 R29 2.05704 0.00039 -0.00743 0.00539 -0.00204 2.05499 R30 2.65134 -0.00035 0.00275 -0.00297 -0.00022 2.65111 R31 2.05735 0.00027 -0.00486 0.00301 -0.00184 2.05551 R32 2.04539 0.00028 -0.00785 0.00623 -0.00162 2.04377 R33 1.78860 0.00063 -0.01140 0.00939 -0.00202 1.78658 A1 1.91446 0.00296 0.01633 -0.00543 0.01118 1.92564 A2 1.89114 -0.00118 -0.03993 0.00907 -0.03118 1.85996 A3 1.96429 -0.00038 0.02121 -0.00180 0.02058 1.98487 A4 1.92325 -0.00122 0.02558 -0.00025 0.02513 1.94838 A5 1.87744 -0.00098 -0.02043 -0.00984 -0.02965 1.84779 A6 1.89327 0.00075 -0.00307 0.00828 0.00557 1.89884 A7 1.92888 -0.00057 0.02768 -0.02348 0.00420 1.93308 A8 1.98482 -0.00014 -0.02696 0.01960 -0.00533 1.97949 A9 2.19525 0.00156 0.02543 -0.01784 0.00958 2.20482 A10 2.08362 -0.00133 -0.00982 0.00242 -0.00542 2.07821 A11 2.18405 0.00161 -0.01476 0.00034 -0.01439 2.16966 A12 2.03928 -0.00133 0.02097 -0.01062 0.01037 2.04966 A13 2.05977 -0.00028 -0.00619 0.01022 0.00410 2.06387 A14 2.34366 0.00082 0.00863 -0.00754 0.00086 2.34451 A15 2.01739 0.00026 -0.00746 0.00447 -0.00302 2.01438 A16 1.92204 -0.00108 -0.00128 0.00319 0.00176 1.92380 A17 1.82357 0.00099 0.00230 -0.00269 -0.00033 1.82324 A18 1.98600 0.00014 -0.00295 0.00279 0.00002 1.98603 A19 2.19355 -0.00063 0.00707 -0.00554 0.00103 2.19458 A20 2.10363 0.00049 -0.00403 0.00272 -0.00179 2.10184 A21 2.24486 -0.00143 0.00478 -0.01002 -0.00688 2.23798 A22 2.19003 0.00147 0.00634 0.00454 0.00914 2.19917 A23 1.84799 -0.00005 -0.01135 0.00523 -0.00667 1.84132 A24 1.84516 0.00000 0.01328 -0.00857 0.00507 1.85023 A25 2.22093 -0.00090 0.00805 -0.00972 -0.00181 2.21911 A26 2.21706 0.00090 -0.02137 0.01832 -0.00341 2.21366 A27 1.94241 0.00050 -0.00742 0.00648 -0.00085 1.94156 A28 2.24231 0.00057 0.00578 -0.00000 0.00570 2.24801 A29 2.02853 -0.00037 0.01829 -0.00937 0.00889 2.03741 A30 2.01230 -0.00019 -0.02400 0.00942 -0.01461 1.99769 A31 2.08356 -0.00016 0.00723 -0.01139 -0.00424 2.07932 A32 1.93136 0.00031 0.01173 -0.01049 0.00126 1.93262 A33 1.92404 -0.00011 -0.00552 0.00314 -0.00235 1.92169 A34 1.90981 -0.00015 0.00117 0.00500 0.00616 1.91596 A35 1.91917 -0.00002 0.00138 -0.00185 -0.00042 1.91875 A36 1.91268 0.00000 -0.01243 0.00682 -0.00563 1.90704 A37 1.86561 -0.00004 0.00314 -0.00217 0.00098 1.86658 A38 1.99726 0.00017 0.01512 -0.00816 0.00701 2.00427 A39 1.87113 0.00021 -0.02365 0.01626 -0.00744 1.86369 A40 1.90556 -0.00013 0.01128 -0.00860 0.00280 1.90837 A41 1.90533 -0.00022 -0.01199 0.00972 -0.00233 1.90301 A42 1.91898 0.00013 0.00084 -0.00151 -0.00058 1.91840 A43 1.86014 -0.00017 0.00715 -0.00728 -0.00013 1.86001 A44 1.95826 0.00048 -0.01273 0.00950 -0.00326 1.95500 A45 1.94352 -0.00008 0.00732 -0.00501 0.00232 1.94585 A46 1.90581 -0.00000 -0.00356 0.00098 -0.00262 1.90319 A47 1.88447 -0.00013 0.00195 -0.00013 0.00182 1.88629 A48 1.90685 -0.00020 -0.00207 0.00279 0.00067 1.90752 A49 1.86217 -0.00011 0.01024 -0.00893 0.00131 1.86348 A50 1.96170 0.00022 0.00083 0.00190 0.00276 1.96445 A51 1.92326 -0.00005 0.00352 -0.00268 0.00088 1.92414 A52 1.92480 -0.00021 0.00126 -0.00033 0.00091 1.92571 A53 1.93049 0.00009 0.00355 -0.00479 -0.00120 1.92929 A54 1.84703 0.00000 -0.01237 0.00877 -0.00362 1.84341 A55 1.87319 -0.00006 0.00269 -0.00266 0.00001 1.87320 A56 1.91212 -0.00022 0.01177 -0.01134 0.00042 1.91255 D1 -1.69322 0.00107 0.20167 0.00997 0.21168 -1.48155 D2 2.48976 0.00151 0.18597 0.00798 0.19373 2.68349 D3 0.39622 0.00160 0.20242 -0.00733 0.19527 0.59149 D4 -0.33467 -0.00031 -0.48181 -0.05387 -0.53643 -0.87109 D5 2.83723 0.00003 -0.40505 -0.04158 -0.44709 2.39014 D6 1.74590 -0.00067 -0.50612 -0.04623 -0.55227 1.19364 D7 -1.36538 -0.00033 -0.42936 -0.03394 -0.46294 -1.82832 D8 -2.47646 -0.00102 -0.50754 -0.04218 -0.54949 -3.02595 D9 0.69544 -0.00068 -0.43079 -0.02990 -0.46016 0.23528 D10 -3.08121 0.00010 -0.00317 -0.01556 -0.01884 -3.10005 D11 0.07502 -0.00009 -0.02088 -0.01094 -0.03177 0.04324 D12 -0.15332 0.00042 -0.03384 0.00791 -0.02598 -0.17930 D13 3.00291 0.00024 -0.05155 0.01252 -0.03891 2.96399 D14 -3.03991 -0.00028 0.14987 -0.01345 0.13659 -2.90332 D15 -0.91303 -0.00017 0.15587 -0.02068 0.13531 -0.77772 D16 1.13394 -0.00038 0.15716 -0.01850 0.13879 1.27273 D17 -0.12303 0.00022 0.11643 0.01293 0.12924 0.00621 D18 2.00385 0.00033 0.12242 0.00569 0.12796 2.13181 D19 -2.23236 0.00012 0.12372 0.00787 0.13144 -2.10093 D20 0.00126 -0.00003 -0.03386 0.00925 -0.02465 -0.02339 D21 -3.12385 -0.00009 -0.00169 -0.00146 -0.00313 -3.12699 D22 3.12806 0.00015 -0.01593 0.00442 -0.01157 3.11649 D23 0.00295 0.00009 0.01624 -0.00628 0.00994 0.01289 D24 3.12428 0.00020 -0.00014 0.00518 0.00520 3.12948 D25 -0.00375 0.00001 -0.01632 0.00953 -0.00676 -0.01052 D26 -3.12841 -0.00009 0.03307 -0.01407 0.01928 -3.10913 D27 -0.00264 -0.00002 0.00220 -0.00377 -0.00147 -0.00411 D28 3.12939 -0.00006 -0.02938 0.00609 -0.02315 3.10624 D29 -0.00378 -0.00001 -0.01506 0.00299 -0.01199 -0.01577 D30 0.00036 -0.00012 -0.00475 -0.00197 -0.00675 -0.00640 D31 -3.13281 -0.00008 0.00956 -0.00507 0.00441 -3.12840 D32 0.00401 0.00016 0.00122 0.00832 0.00944 0.01345 D33 -3.14159 0.00000 -0.02656 -0.00119 -0.02798 3.11361 D34 -3.11985 0.00003 0.06095 0.00055 0.06088 -3.05897 D35 -0.00391 -0.00023 -0.00416 -0.00981 -0.01383 -0.01774 D36 0.02553 0.00018 0.08708 0.00953 0.09610 0.12163 D37 3.14146 -0.00008 0.02197 -0.00082 0.02139 -3.12033 D38 3.11890 -0.00010 -0.05717 -0.00366 -0.06116 3.05774 D39 -0.03109 -0.00016 -0.07139 -0.00074 -0.07226 -0.10336 D40 0.00192 0.00020 0.00516 0.00656 0.01168 0.01360 D41 3.13511 0.00014 -0.00905 0.00947 0.00057 3.13569 D42 0.00473 -0.00015 0.01172 -0.00248 0.00929 0.01403 D43 -3.12670 -0.00009 0.02892 -0.00605 0.02266 -3.10404 D44 -0.00564 0.00027 -0.01129 0.00605 -0.00527 -0.01091 D45 -3.13604 -0.00042 -0.00332 0.00085 -0.00229 -3.13833 D46 0.00557 -0.00022 0.01476 -0.01017 0.00469 0.01026 D47 3.13606 0.00046 0.00682 -0.00512 0.00189 3.13795 D48 1.17427 0.00012 -0.02734 0.01227 -0.01510 1.15917 D49 -2.99332 0.00010 -0.05007 0.03110 -0.01896 -3.01229 D50 -0.98469 -0.00006 -0.04848 0.02683 -0.02164 -1.00633 D51 -0.95547 0.00007 -0.02920 0.01653 -0.01268 -0.96815 D52 1.16013 0.00005 -0.05193 0.03537 -0.01655 1.14358 D53 -3.11442 -0.00011 -0.05033 0.03109 -0.01923 -3.13365 D54 -3.00129 0.00013 -0.02651 0.01622 -0.01030 -3.01159 D55 -0.88569 0.00011 -0.04924 0.03506 -0.01417 -0.89986 D56 1.12294 -0.00005 -0.04764 0.03078 -0.01685 1.10609 D57 3.08182 0.00003 0.02473 0.00070 0.02548 3.10731 D58 -1.08676 0.00015 0.02351 0.00364 0.02719 -1.05957 D59 0.96510 -0.00003 0.03825 -0.00971 0.02855 0.99366 D60 0.98518 -0.00018 0.05389 -0.02182 0.03208 1.01726 D61 3.09978 -0.00006 0.05267 -0.01888 0.03379 3.13357 D62 -1.13154 -0.00025 0.06741 -0.03223 0.03516 -1.09639 D63 -1.04961 0.00008 0.05173 -0.01780 0.03392 -1.01569 D64 1.06499 0.00020 0.05052 -0.01487 0.03562 1.10062 D65 3.11685 0.00002 0.06525 -0.02822 0.03699 -3.12934 D66 3.09235 -0.00009 0.01820 -0.00323 0.01497 3.10732 D67 -1.02899 0.00014 0.02613 -0.01008 0.01604 -1.01295 D68 1.03589 -0.00010 0.03237 -0.01522 0.01715 1.05305 D69 0.94413 -0.00022 0.01591 -0.00302 0.01290 0.95703 D70 3.10597 0.00001 0.02385 -0.00987 0.01397 3.11994 D71 -1.11233 -0.00022 0.03009 -0.01500 0.01508 -1.09724 D72 -1.07471 0.00008 0.00383 0.00616 0.00999 -1.06472 D73 1.08713 0.00031 0.01176 -0.00069 0.01107 1.09820 D74 -3.13117 0.00008 0.01800 -0.00583 0.01218 -3.11899 D75 1.17459 -0.00004 0.02195 -0.00357 0.01835 1.19294 D76 -0.98323 -0.00020 0.01397 0.00211 0.01611 -0.96712 D77 -3.00664 -0.00018 0.01595 0.00276 0.01870 -2.98794 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 1.284611 0.001800 NO RMS Displacement 0.200074 0.001200 NO Predicted change in Energy=-1.855201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.908575 -5.181743 1.269170 2 8 0 6.849813 -6.131895 2.273569 3 7 0 2.811667 -0.794949 0.946532 4 6 0 4.045237 -1.311949 0.983828 5 6 0 4.327247 -2.691571 1.088519 6 7 0 3.552133 -3.829543 1.199775 7 6 0 4.398383 -4.784465 1.296510 8 7 0 5.709952 -4.368232 1.275155 9 6 0 5.660190 -3.019203 1.129378 10 7 0 6.699611 -2.181409 1.064257 11 6 0 6.302978 -0.943145 0.968013 12 7 0 5.063069 -0.467215 0.919691 13 1 0 7.018741 -5.722476 0.339254 14 1 0 2.800430 0.194947 0.833005 15 6 0 1.571204 -1.537233 0.795809 16 1 0 4.160625 -5.819312 1.423142 17 1 0 7.071887 -0.191471 0.906435 18 1 0 7.732408 -4.493675 1.370598 19 1 0 7.150083 -5.771206 3.093789 20 6 0 0.417737 -0.598387 0.463261 21 6 0 0.517992 0.085773 -0.906533 22 6 0 -0.690467 0.971712 -1.193030 23 8 0 -0.589965 1.637384 -2.423857 24 1 0 1.675962 -2.282812 0.018502 25 1 0 1.347399 -2.067267 1.713646 26 1 0 -0.490018 -1.193062 0.496449 27 1 0 0.326344 0.150688 1.245430 28 1 0 1.408822 0.698183 -0.980077 29 1 0 0.596237 -0.675903 -1.678730 30 1 0 -1.605665 0.385454 -1.149828 31 1 0 -0.771128 1.750233 -0.446652 32 1 0 -0.652484 1.010751 -3.129010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383857 0.000000 3 N 6.011049 6.822803 0.000000 4 C 4.822388 5.723718 1.338049 0.000000 5 C 3.591218 4.427585 2.431937 1.412036 0.000000 6 N 3.619249 4.162757 3.133877 2.574503 1.381362 7 C 2.541582 2.963059 4.307713 3.504404 2.104407 8 N 1.448632 2.325214 4.612635 3.492421 2.181261 9 C 2.500917 3.523241 3.618676 2.354563 1.373225 10 N 3.014574 4.134167 4.129435 2.794302 2.426718 11 C 4.292220 5.378348 3.494521 2.287720 2.641028 12 N 5.074918 6.092129 2.275289 1.324262 2.348977 13 H 1.081329 1.984373 6.507594 5.358166 4.122126 14 H 6.780552 7.648637 0.996448 1.960364 3.275430 15 C 6.480282 7.152511 1.453428 2.491375 3.002324 16 H 2.825143 2.837722 5.224085 4.530190 3.150000 17 H 5.006102 6.099755 4.302937 3.228323 3.717083 18 H 1.078158 2.068355 6.170422 4.885509 3.862936 19 H 1.932622 0.944997 6.942312 5.828977 4.633969 20 C 7.986716 8.675744 2.450120 3.733487 4.478464 21 C 8.562707 9.426791 3.077412 4.238933 5.119013 22 C 10.083297 10.924027 4.468082 5.690406 6.618350 23 O 10.787355 11.737879 5.370927 6.464981 7.433411 24 H 6.111318 6.831508 2.089211 2.736402 2.888137 25 H 6.389381 6.863765 2.085986 2.895077 3.108059 26 H 8.440726 9.023488 3.355919 4.562917 5.079578 27 H 8.471195 9.115019 2.675892 4.004736 4.910222 28 H 8.359421 9.318828 2.812337 3.853342 4.928156 29 H 8.296886 9.192156 3.437194 4.403337 5.063696 30 H 10.456458 11.211181 5.030000 6.274262 7.048242 31 H 10.486857 11.296295 4.610351 5.883928 6.933960 32 H 10.717303 11.682881 5.645435 6.661754 7.502830 6 7 8 9 10 6 N 0.000000 7 C 1.279599 0.000000 8 N 2.225320 1.376197 0.000000 9 C 2.259538 2.176290 1.357795 0.000000 10 N 3.555465 3.482167 2.409584 1.336613 0.000000 11 C 3.994016 4.300132 3.489590 2.179273 1.303794 12 N 3.696840 4.384341 3.970232 2.629289 2.374369 13 H 4.042408 2.943209 2.103049 3.126922 3.628585 14 H 4.110486 5.250032 5.429863 4.312403 4.572106 15 C 3.056461 4.334532 5.037218 4.362030 5.175673 16 H 2.092685 1.069332 2.127897 3.189922 4.450796 17 H 5.070532 5.328731 4.408645 3.168385 2.030604 18 H 4.236149 3.347502 2.028590 2.554672 2.550900 19 H 4.505839 3.431577 2.711041 3.694890 4.148321 20 C 4.561498 5.836361 6.548164 5.812691 6.506082 21 C 5.382587 6.605305 7.180137 6.342555 6.872884 22 C 6.839388 8.076372 8.693233 7.851867 8.345703 23 O 7.757253 8.942309 9.457222 8.565845 8.938010 24 H 2.703294 3.911924 4.711818 4.201236 5.132342 25 H 2.868890 4.106784 4.951624 4.455077 5.392671 26 H 4.876954 6.118394 7.009116 6.446739 7.279423 27 H 5.123479 6.398426 7.028852 6.205770 6.788964 28 H 5.463135 6.646785 7.018144 6.028506 6.361116 29 H 5.193126 6.339452 6.964826 6.246610 6.858695 30 H 7.063265 8.292239 9.055182 8.341409 8.970427 31 H 7.248118 8.512623 9.077700 8.160468 8.576281 32 H 7.735996 8.870232 9.423944 8.615350 9.045810 11 12 13 14 15 11 C 0.000000 12 N 1.328992 0.000000 13 H 4.873362 5.637315 0.000000 14 H 3.685285 2.359133 7.283806 0.000000 15 C 4.772032 3.654231 6.884792 2.124342 0.000000 16 H 5.345449 5.450945 3.058270 6.194327 5.043297 17 H 1.077045 2.027699 5.560264 4.289529 5.663994 18 H 3.848586 4.851914 1.755831 6.826170 6.857943 19 H 5.342910 6.100381 2.758095 7.721761 7.370966 20 C 5.916900 4.669545 8.357328 2.538369 1.523977 21 C 6.167549 4.929362 8.806105 2.871835 2.577085 22 C 7.566047 6.295814 10.324337 4.110298 3.919877 23 O 8.104109 6.896770 10.940508 4.917576 5.011496 24 H 4.909741 3.947281 6.362347 2.840270 1.082160 25 H 5.135892 4.122709 6.885755 2.829211 1.083258 26 H 6.813929 5.616294 8.770505 3.587044 2.111091 27 H 6.082235 4.787951 8.950050 2.508616 2.144974 28 H 5.517407 4.280279 8.627670 2.340318 2.859585 29 H 6.296314 5.171840 8.413603 3.453355 2.795674 30 H 8.294400 7.034342 10.672607 4.835452 4.192221 31 H 7.700555 6.389196 10.823174 4.100301 4.223465 32 H 8.305527 7.158485 10.780209 5.318432 5.180851 16 17 18 19 20 16 H 0.000000 17 H 6.357281 0.000000 18 H 3.810211 4.377294 0.000000 19 H 3.424943 5.993670 2.222741 0.000000 20 C 6.495278 6.681295 8.336723 8.888320 0.000000 21 C 7.318892 6.805678 8.843329 9.710376 1.534425 22 C 8.746168 8.124955 10.362793 11.194552 2.537050 23 O 9.642085 8.552165 11.011343 12.051554 3.788084 24 H 4.544600 5.854754 6.587611 7.182777 2.149007 25 H 4.698560 6.077825 6.839114 7.021047 2.141342 26 H 6.624909 7.638958 8.903172 9.277754 1.085707 27 H 7.097478 6.762717 8.742744 9.222184 1.086855 28 H 7.471654 6.034958 8.512861 9.560934 2.178662 29 H 6.984348 6.989406 8.648626 9.575591 2.150813 30 H 8.852648 8.936496 10.833193 11.514159 2.768421 31 H 9.225851 8.192310 10.705089 11.482698 2.785203 32 H 9.515138 8.797504 10.993253 12.066409 4.079106 21 22 23 24 25 21 C 0.000000 22 C 1.525563 0.000000 23 O 2.436665 1.402909 0.000000 24 H 2.794061 4.202347 5.144655 0.000000 25 H 3.491251 4.673014 5.881900 1.740094 0.000000 26 H 2.149386 2.753319 4.068120 2.471327 2.371056 27 H 2.161455 2.766600 4.063687 3.041175 2.486183 28 H 1.083528 2.127718 2.638512 3.155132 3.861040 29 H 1.087456 2.146194 2.704364 2.574599 3.742773 30 H 2.158453 1.087728 2.054781 4.387905 4.789145 31 H 2.154936 1.081518 1.988691 4.740261 4.871176 32 H 2.676753 1.936746 0.945420 5.116254 6.076598 26 27 28 29 30 26 H 0.000000 27 H 1.741576 0.000000 28 H 3.059826 2.534639 0.000000 29 H 2.485720 3.050706 1.742562 0.000000 30 H 2.539017 3.086266 3.035416 2.500917 0.000000 31 H 3.103458 2.574127 2.478616 3.045298 1.747436 32 H 4.245838 4.564377 2.994093 2.550964 2.284012 31 32 31 H 0.000000 32 H 2.784951 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.530562 -0.337991 -0.773172 2 8 0 5.359975 -1.168297 -0.039874 3 7 0 -1.228283 0.403266 0.782125 4 6 0 0.007304 0.797991 0.453654 5 6 0 1.072543 -0.081569 0.161279 6 7 0 1.210956 -1.455778 0.137723 7 6 0 2.438791 -1.648160 -0.166881 8 7 0 3.156948 -0.486706 -0.337741 9 6 0 2.269835 0.521351 -0.136593 10 7 0 2.520904 1.832937 -0.193515 11 6 0 1.457615 2.530379 0.094357 12 7 0 0.238505 2.100951 0.403521 13 1 0 4.652538 -0.618278 -1.810396 14 1 0 -1.862468 1.159629 0.918627 15 6 0 -1.751234 -0.950083 0.695990 16 1 0 2.919038 -2.599603 -0.254007 17 1 0 1.560464 3.602264 0.071791 18 1 0 4.761735 0.709723 -0.666967 19 1 0 5.616769 -0.754672 0.770059 20 6 0 -3.269157 -0.951528 0.831690 21 6 0 -4.020002 -0.273384 -0.321918 22 6 0 -5.533125 -0.353613 -0.144819 23 8 0 -6.230484 0.301311 -1.170938 24 1 0 -1.464496 -1.400457 -0.245293 25 1 0 -1.321580 -1.559736 1.481592 26 1 0 -3.577458 -1.990769 0.892415 27 1 0 -3.546586 -0.490226 1.775877 28 1 0 -3.747126 0.771223 -0.413398 29 1 0 -3.741770 -0.753416 -1.257181 30 1 0 -5.848933 -1.391872 -0.071086 31 1 0 -5.831065 0.139453 0.770495 32 1 0 -6.116991 -0.170433 -1.982353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1838442 0.1785869 0.1631161 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1187.4419925656 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.64D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000765 0.000726 -0.000039 Ang= -0.12 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) = -809.383699243 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0012 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 -0.002731373 -0.001040912 0.003720760 2 8 0.004508557 -0.005024512 -0.002267683 3 7 -0.001655092 0.004116432 -0.002353790 4 6 -0.004268003 -0.010649806 -0.000375662 5 6 -0.001208687 0.007146419 0.000159287 6 7 -0.001294001 -0.003217523 0.000341123 7 6 0.003961419 -0.000645399 0.001824020 8 7 -0.001959367 -0.001576491 -0.006506166 9 6 0.009771845 0.003893209 0.001184756 10 7 -0.003253108 -0.008531334 0.001297624 11 6 -0.003259642 0.011579998 -0.002705252 12 7 0.007095999 0.002727932 0.001306209 13 1 -0.003984138 0.001417747 -0.000056963 14 1 -0.001140020 -0.000976252 0.000419391 15 6 0.000221394 0.001267241 0.001618219 16 1 -0.001041641 -0.000740651 -0.000974115 17 1 0.000143184 -0.001595059 0.000588475 18 1 0.002099469 -0.000715147 0.000773475 19 1 -0.001338000 0.002888044 0.002585777 20 6 0.000083985 0.000682923 -0.002507308 21 6 -0.002397611 -0.000695686 0.002749261 22 6 0.000832583 0.000004098 -0.001898620 23 8 0.000115696 0.001093473 0.001293019 24 1 0.000543031 -0.000365150 -0.000487040 25 1 0.000473677 -0.000455702 -0.000149909 26 1 -0.001402314 0.000459812 0.000453210 27 1 -0.000179394 0.000524946 0.000979877 28 1 0.001288522 0.000441859 -0.000180822 29 1 0.000434101 -0.000418611 -0.001141653 30 1 -0.000804461 -0.000481920 0.000456723 31 1 0.000099086 0.000193738 0.001161505 32 1 0.000244302 -0.001307714 -0.001307730 ------------------------------------------------------------------- Cartesian Forces: Max 0.011579998 RMS 0.003003425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007852923 RMS 0.001626511 Search for a local minimum. Step number 10 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.52D-03 DEPred=-1.86D-03 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 3.3832D+00 4.0232D+00 Trust test= 8.17D-01 RLast= 1.34D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00237 0.00254 0.00316 0.00435 Eigenvalues --- 0.01027 0.01245 0.01333 0.01454 0.01693 Eigenvalues --- 0.01872 0.01979 0.02173 0.02205 0.02300 Eigenvalues --- 0.02377 0.02742 0.03230 0.03450 0.03538 Eigenvalues --- 0.04352 0.04722 0.04782 0.04835 0.05472 Eigenvalues --- 0.05714 0.05988 0.06657 0.07793 0.08209 Eigenvalues --- 0.08644 0.09232 0.11558 0.11814 0.12130 Eigenvalues --- 0.12476 0.12712 0.13997 0.14645 0.15771 Eigenvalues --- 0.15867 0.16025 0.16189 0.16511 0.21361 Eigenvalues --- 0.21896 0.21965 0.22076 0.22162 0.22479 Eigenvalues --- 0.23581 0.24077 0.25023 0.25641 0.25895 Eigenvalues --- 0.27462 0.28214 0.29011 0.29651 0.30289 Eigenvalues --- 0.33670 0.33722 0.33732 0.33749 0.33756 Eigenvalues --- 0.33805 0.33843 0.33905 0.34057 0.34688 Eigenvalues --- 0.37258 0.37784 0.38207 0.38369 0.39033 Eigenvalues --- 0.40193 0.40496 0.41379 0.42703 0.44487 Eigenvalues --- 0.47093 0.49400 0.49569 0.49747 0.51576 Eigenvalues --- 0.55457 0.62059 0.69661 0.71260 0.85269 RFO step: Lambda=-1.42002595D-03 EMin= 8.53069570D-04 Quartic linear search produced a step of 0.02345. Iteration 1 RMS(Cart)= 0.02687325 RMS(Int)= 0.00145894 Iteration 2 RMS(Cart)= 0.00163347 RMS(Int)= 0.00007020 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00006994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61511 0.00156 -0.00007 -0.00281 -0.00287 2.61224 R2 2.73752 0.00017 -0.00014 -0.00010 -0.00024 2.73728 R3 2.04342 -0.00107 0.00004 -0.00353 -0.00349 2.03993 R4 2.03742 0.00122 -0.00012 0.00155 0.00143 2.03885 R5 1.78579 0.00292 -0.00002 0.00223 0.00221 1.78799 R6 2.52855 0.00459 -0.00008 0.00009 0.00001 2.52856 R7 1.88301 -0.00100 0.00006 0.00019 0.00025 1.88327 R8 2.74658 -0.00021 0.00004 -0.00065 -0.00062 2.74596 R9 2.66836 -0.00106 0.00038 0.00400 0.00438 2.67274 R10 2.50249 0.00722 -0.00050 -0.00303 -0.00353 2.49896 R11 2.61040 0.00328 -0.00017 -0.00050 -0.00068 2.60972 R12 2.59502 0.00476 -0.00031 0.00056 0.00023 2.59525 R13 2.41809 0.00032 0.00001 -0.00011 -0.00010 2.41799 R14 2.60064 -0.00203 0.00003 -0.00407 -0.00402 2.59661 R15 2.02075 0.00083 0.00006 0.00260 0.00266 2.02341 R16 2.56586 0.00517 0.00002 0.00624 0.00626 2.57212 R17 2.52583 -0.00406 0.00035 0.00071 0.00106 2.52689 R18 2.46381 0.00785 -0.00050 -0.00304 -0.00354 2.46028 R19 2.51143 -0.00250 0.00032 0.00224 0.00256 2.51399 R20 2.03532 -0.00104 0.00006 0.00025 0.00031 2.03563 R21 2.87990 0.00157 -0.00007 0.00021 0.00013 2.88003 R22 2.04499 0.00065 -0.00010 -0.00019 -0.00029 2.04470 R23 2.04706 -0.00000 0.00004 -0.00024 -0.00020 2.04686 R24 2.89964 -0.00154 0.00006 -0.00235 -0.00229 2.89735 R25 2.05169 0.00093 -0.00003 0.00076 0.00073 2.05242 R26 2.05386 0.00108 -0.00004 0.00048 0.00044 2.05430 R27 2.88290 -0.00062 0.00002 -0.00074 -0.00072 2.88218 R28 2.04757 0.00132 -0.00007 0.00081 0.00074 2.04831 R29 2.05499 0.00114 -0.00005 0.00089 0.00084 2.05584 R30 2.65111 -0.00006 -0.00001 -0.00145 -0.00146 2.64966 R31 2.05551 0.00095 -0.00004 0.00047 0.00043 2.05594 R32 2.04377 0.00093 -0.00004 0.00044 0.00040 2.04418 R33 1.78658 0.00183 -0.00005 0.00036 0.00031 1.78690 A1 1.92564 0.00564 0.00026 0.02535 0.02561 1.95125 A2 1.85996 0.00017 -0.00073 -0.00943 -0.01002 1.84994 A3 1.98487 -0.00301 0.00048 -0.00793 -0.00765 1.97722 A4 1.94838 -0.00520 0.00059 -0.02432 -0.02362 1.92476 A5 1.84779 0.00071 -0.00070 0.00740 0.00663 1.85442 A6 1.89884 0.00140 0.00013 0.00784 0.00797 1.90681 A7 1.93308 -0.00207 0.00010 -0.00593 -0.00583 1.92725 A8 1.97949 0.00070 -0.00012 0.00220 0.00165 1.98115 A9 2.20482 0.00073 0.00022 0.01046 0.01025 2.21507 A10 2.07821 -0.00130 -0.00013 -0.00238 -0.00295 2.07525 A11 2.16966 0.00357 -0.00034 0.00017 -0.00017 2.16949 A12 2.04966 -0.00240 0.00024 -0.00030 -0.00006 2.04959 A13 2.06387 -0.00117 0.00010 0.00014 0.00023 2.06410 A14 2.34451 -0.00009 0.00002 -0.00071 -0.00069 2.34383 A15 2.01438 0.00174 -0.00007 -0.00020 -0.00027 2.01411 A16 1.92380 -0.00164 0.00004 0.00117 0.00117 1.92497 A17 1.82324 0.00137 -0.00001 -0.00196 -0.00198 1.82126 A18 1.98603 0.00065 0.00000 0.00455 0.00443 1.99046 A19 2.19458 -0.00121 0.00002 -0.00824 -0.00835 2.18623 A20 2.10184 0.00059 -0.00004 0.00476 0.00459 2.10643 A21 2.23798 -0.00416 -0.00016 -0.00414 -0.00434 2.23364 A22 2.19917 0.00299 0.00021 0.00755 0.00773 2.20689 A23 1.84132 0.00121 -0.00016 -0.00248 -0.00266 1.83866 A24 1.85023 -0.00158 0.00012 -0.00095 -0.00085 1.84938 A25 2.21911 -0.00117 -0.00004 -0.00148 -0.00152 2.21760 A26 2.21366 0.00275 -0.00008 0.00246 0.00239 2.21605 A27 1.94156 0.00182 -0.00002 0.00135 0.00133 1.94288 A28 2.24801 -0.00147 0.00013 0.00055 0.00068 2.24869 A29 2.03741 -0.00055 0.00021 0.00044 0.00065 2.03806 A30 1.99769 0.00203 -0.00034 -0.00099 -0.00133 1.99636 A31 2.07932 0.00026 -0.00010 -0.00031 -0.00041 2.07890 A32 1.93262 0.00023 0.00003 0.00085 0.00088 1.93350 A33 1.92169 -0.00035 -0.00006 -0.00070 -0.00076 1.92093 A34 1.91596 -0.00031 0.00014 0.00028 0.00043 1.91639 A35 1.91875 0.00021 -0.00001 0.00011 0.00010 1.91884 A36 1.90704 0.00034 -0.00013 -0.00000 -0.00014 1.90691 A37 1.86658 -0.00012 0.00002 -0.00058 -0.00056 1.86602 A38 2.00427 -0.00140 0.00016 0.00116 0.00132 2.00559 A39 1.86369 0.00108 -0.00017 0.00085 0.00068 1.86437 A40 1.90837 0.00015 0.00007 -0.00041 -0.00034 1.90803 A41 1.90301 0.00007 -0.00005 -0.00015 -0.00020 1.90281 A42 1.91840 0.00070 -0.00001 0.00095 0.00094 1.91933 A43 1.86001 -0.00055 -0.00000 -0.00273 -0.00273 1.85728 A44 1.95500 0.00068 -0.00008 0.00207 0.00199 1.95699 A45 1.94585 -0.00044 0.00005 0.00041 0.00046 1.94630 A46 1.90319 0.00020 -0.00006 0.00028 0.00022 1.90341 A47 1.88629 0.00006 0.00004 0.00022 0.00026 1.88655 A48 1.90752 -0.00042 0.00002 -0.00014 -0.00013 1.90739 A49 1.86348 -0.00013 0.00003 -0.00309 -0.00306 1.86042 A50 1.96445 -0.00066 0.00006 0.00110 0.00116 1.96561 A51 1.92414 0.00006 0.00002 0.00018 0.00020 1.92434 A52 1.92571 -0.00037 0.00002 -0.00110 -0.00108 1.92463 A53 1.92929 0.00045 -0.00003 0.00094 0.00091 1.93020 A54 1.84341 0.00066 -0.00008 0.00025 0.00016 1.84358 A55 1.87320 -0.00010 0.00000 -0.00152 -0.00152 1.87168 A56 1.91255 -0.00013 0.00001 0.00001 0.00002 1.91257 D1 -1.48155 -0.00048 0.00496 0.15756 0.16252 -1.31902 D2 2.68349 0.00247 0.00454 0.17826 0.18284 2.86633 D3 0.59149 0.00241 0.00458 0.17962 0.18416 0.77565 D4 -0.87109 -0.00009 -0.01258 -0.02507 -0.03752 -0.90861 D5 2.39014 -0.00064 -0.01049 -0.03659 -0.04693 2.34320 D6 1.19364 0.00049 -0.01295 -0.03579 -0.04879 1.14485 D7 -1.82832 -0.00006 -0.01086 -0.04731 -0.05820 -1.88652 D8 -3.02595 -0.00018 -0.01289 -0.03494 -0.04792 -3.07387 D9 0.23528 -0.00073 -0.01079 -0.04646 -0.05733 0.17794 D10 -3.10005 -0.00015 -0.00044 -0.01121 -0.01172 -3.11177 D11 0.04324 0.00034 -0.00075 -0.01788 -0.01868 0.02456 D12 -0.17930 0.00041 -0.00061 0.04252 0.04196 -0.13734 D13 2.96399 0.00090 -0.00091 0.03585 0.03500 2.99899 D14 -2.90332 -0.00047 0.00320 -0.03504 -0.03182 -2.93514 D15 -0.77772 -0.00030 0.00317 -0.03481 -0.03162 -0.80935 D16 1.27273 -0.00084 0.00325 -0.03577 -0.03250 1.24023 D17 0.00621 0.00036 0.00303 0.02205 0.02507 0.03127 D18 2.13181 0.00054 0.00300 0.02228 0.02526 2.15707 D19 -2.10093 -0.00000 0.00308 0.02132 0.02439 -2.07654 D20 -0.02339 0.00050 -0.00058 0.00254 0.00195 -0.02144 D21 -3.12699 0.00028 -0.00007 -0.00747 -0.00753 -3.13452 D22 3.11649 0.00000 -0.00027 0.00926 0.00896 3.12545 D23 0.01289 -0.00022 0.00023 -0.00075 -0.00052 0.01237 D24 3.12948 -0.00008 0.00012 0.00578 0.00589 3.13538 D25 -0.01052 0.00038 -0.00016 -0.00047 -0.00063 -0.01115 D26 -3.10913 -0.00033 0.00045 0.00351 0.00393 -3.10520 D27 -0.00411 -0.00007 -0.00003 0.01312 0.01304 0.00893 D28 3.10624 0.00042 -0.00054 0.00569 0.00515 3.11139 D29 -0.01577 0.00011 -0.00028 0.00396 0.00368 -0.01209 D30 -0.00640 0.00023 -0.00016 -0.00190 -0.00205 -0.00844 D31 -3.12840 -0.00007 0.00010 -0.00363 -0.00352 -3.13192 D32 0.01345 -0.00010 0.00022 -0.01975 -0.01954 -0.00609 D33 3.11361 0.00054 -0.00066 0.01019 0.00938 3.12299 D34 -3.05897 -0.00041 0.00143 0.00885 0.01033 -3.04864 D35 -0.01774 0.00024 -0.00032 0.01912 0.01881 0.00107 D36 0.12163 -0.00096 0.00225 -0.01899 -0.01679 0.10483 D37 -3.12033 -0.00031 0.00050 -0.00872 -0.00832 -3.12865 D38 3.05774 -0.00017 -0.00143 -0.00023 -0.00165 3.05609 D39 -0.10336 0.00007 -0.00169 0.00144 -0.00024 -0.10360 D40 0.01360 -0.00027 0.00027 -0.00935 -0.00907 0.00453 D41 3.13569 -0.00002 0.00001 -0.00768 -0.00766 3.12803 D42 0.01403 -0.00018 0.00022 -0.00519 -0.00497 0.00905 D43 -3.10404 -0.00049 0.00053 -0.00722 -0.00669 -3.11074 D44 -0.01091 0.00035 -0.00012 0.00377 0.00365 -0.00726 D45 -3.13833 -0.00050 -0.00005 0.00366 0.00361 -3.13472 D46 0.01026 -0.00050 0.00011 -0.00122 -0.00111 0.00916 D47 3.13795 0.00032 0.00004 -0.00110 -0.00105 3.13690 D48 1.15917 0.00007 -0.00035 0.00035 -0.00000 1.15917 D49 -3.01229 0.00006 -0.00044 0.00151 0.00106 -3.01122 D50 -1.00633 0.00006 -0.00051 -0.00144 -0.00195 -1.00828 D51 -0.96815 0.00022 -0.00030 0.00060 0.00030 -0.96785 D52 1.14358 0.00021 -0.00039 0.00175 0.00137 1.14494 D53 -3.13365 0.00021 -0.00045 -0.00119 -0.00164 -3.13530 D54 -3.01159 0.00005 -0.00024 0.00124 0.00100 -3.01059 D55 -0.89986 0.00003 -0.00033 0.00240 0.00207 -0.89780 D56 1.10609 0.00003 -0.00040 -0.00055 -0.00095 1.10515 D57 3.10731 0.00014 0.00060 0.00352 0.00411 3.11142 D58 -1.05957 0.00039 0.00064 0.00555 0.00619 -1.05339 D59 0.99366 0.00009 0.00067 0.00217 0.00284 0.99649 D60 1.01726 -0.00037 0.00075 0.00177 0.00252 1.01978 D61 3.13357 -0.00013 0.00079 0.00380 0.00459 3.13816 D62 -1.09639 -0.00042 0.00082 0.00042 0.00124 -1.09515 D63 -1.01569 -0.00015 0.00080 0.00460 0.00540 -1.01030 D64 1.10062 0.00010 0.00084 0.00663 0.00747 1.10808 D65 -3.12934 -0.00019 0.00087 0.00325 0.00412 -3.12522 D66 3.10732 -0.00019 0.00035 0.00191 0.00226 3.10958 D67 -1.01295 -0.00004 0.00038 0.00407 0.00444 -1.00851 D68 1.05305 -0.00035 0.00040 0.00163 0.00203 1.05508 D69 0.95703 -0.00012 0.00030 -0.00011 0.00019 0.95722 D70 3.11994 0.00003 0.00033 0.00205 0.00238 3.12232 D71 -1.09724 -0.00028 0.00035 -0.00039 -0.00004 -1.09728 D72 -1.06472 0.00022 0.00023 0.00351 0.00374 -1.06098 D73 1.09820 0.00037 0.00026 0.00567 0.00593 1.10412 D74 -3.11899 0.00006 0.00029 0.00323 0.00351 -3.11547 D75 1.19294 -0.00010 0.00043 -0.01746 -0.01703 1.17592 D76 -0.96712 -0.00003 0.00038 -0.01920 -0.01883 -0.98595 D77 -2.98794 -0.00050 0.00044 -0.01802 -0.01758 -3.00551 Item Value Threshold Converged? Maximum Force 0.007853 0.000450 NO RMS Force 0.001627 0.000300 NO Maximum Displacement 0.133411 0.001800 NO RMS Displacement 0.026268 0.001200 NO Predicted change in Energy=-7.962005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.915898 -5.194313 1.273817 2 8 0 6.895953 -6.125243 2.295494 3 7 0 2.819846 -0.800848 0.916617 4 6 0 4.054007 -1.314302 0.976670 5 6 0 4.338373 -2.695992 1.078947 6 7 0 3.563934 -3.836179 1.164884 7 6 0 4.411836 -4.787574 1.279550 8 7 0 5.722126 -4.373909 1.270285 9 6 0 5.671629 -3.020335 1.136500 10 7 0 6.708649 -2.177275 1.093221 11 6 0 6.310361 -0.941629 0.995514 12 7 0 5.068931 -0.467796 0.931053 13 1 0 6.983700 -5.760228 0.357070 14 1 0 2.806136 0.190905 0.819603 15 6 0 1.573883 -1.536764 0.784311 16 1 0 4.166813 -5.824325 1.387233 17 1 0 7.077482 -0.186924 0.947260 18 1 0 7.750303 -4.512975 1.333832 19 1 0 7.079485 -5.708955 3.125101 20 6 0 0.420747 -0.594064 0.461333 21 6 0 0.505661 0.083598 -0.911365 22 6 0 -0.698601 0.978371 -1.185802 23 8 0 -0.611839 1.635463 -2.421396 24 1 0 1.665981 -2.286227 0.009351 25 1 0 1.358262 -2.062044 1.706702 26 1 0 -0.490095 -1.183698 0.509305 27 1 0 0.341371 0.157928 1.242339 28 1 0 1.401239 0.687445 -1.001868 29 1 0 0.567739 -0.681695 -1.682081 30 1 0 -1.618745 0.401267 -1.123092 31 1 0 -0.760397 1.762018 -0.442686 32 1 0 -0.675668 1.003300 -3.121702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.382336 0.000000 3 N 6.017289 6.845811 0.000000 4 C 4.830445 5.741176 1.338056 0.000000 5 C 3.594888 4.447579 2.433895 1.414352 0.000000 6 N 3.618295 4.197672 3.135049 2.575939 1.381002 7 C 2.536887 2.998723 4.308148 3.504768 2.102464 8 N 1.448505 2.344375 4.616825 3.497145 2.183298 9 C 2.508634 3.533085 3.620378 2.356437 1.373347 10 N 3.029536 4.131222 4.128986 2.793820 2.426413 11 C 4.304585 5.376125 3.494244 2.287001 2.640737 12 N 5.086132 6.099706 2.273657 1.322393 2.349563 13 H 1.079482 1.974443 6.499709 5.360341 4.111983 14 H 6.789479 7.668024 0.996582 1.961505 3.278595 15 C 6.492643 7.187645 1.453101 2.497501 3.012147 16 H 2.822632 2.892006 5.222176 4.530077 3.148165 17 H 5.020627 6.092152 4.301780 3.226957 3.716919 18 H 1.078914 2.062551 6.185738 4.901191 3.873972 19 H 1.928437 0.946164 6.863777 5.751717 4.558331 20 C 8.000588 8.711279 2.450657 3.739638 4.488579 21 C 8.586182 9.469398 3.078834 4.255534 5.135869 22 C 10.106056 10.966221 4.468250 5.702624 6.633336 23 O 10.815141 11.783232 5.371630 6.482136 7.451075 24 H 6.133309 6.878743 2.088274 2.753728 2.907512 25 H 6.394202 6.893641 2.085924 2.891212 3.110792 26 H 8.456846 9.064384 3.356812 4.569940 5.091722 27 H 8.477728 9.140564 2.677347 4.002712 4.914019 28 H 8.377666 9.352925 2.812126 3.867659 4.940061 29 H 8.330677 9.246600 3.440846 4.429810 5.089043 30 H 10.483121 11.259758 5.030565 6.287472 7.066063 31 H 10.500592 11.328116 4.608051 5.887003 6.941663 32 H 10.740711 11.725681 5.637516 6.673662 7.514708 6 7 8 9 10 6 N 0.000000 7 C 1.279547 0.000000 8 N 2.226670 1.374068 0.000000 9 C 2.260263 2.175012 1.361107 0.000000 10 N 3.556169 3.481915 2.414494 1.337174 0.000000 11 C 3.993742 4.298415 3.493146 2.179191 1.301922 12 N 3.696714 4.383345 3.974854 2.630762 2.374299 13 H 4.006162 2.900260 2.085045 3.136249 3.668122 14 H 4.112284 5.251198 5.435406 4.315500 4.573046 15 C 3.064710 4.343617 5.049108 4.372247 5.183774 16 H 2.089409 1.070740 2.129879 3.192131 4.455149 17 H 5.070448 5.327483 4.412730 3.168667 2.029492 18 H 4.244088 3.350181 2.033932 2.566671 2.568741 19 H 4.439464 3.372143 2.658028 3.628398 4.091310 20 C 4.570111 5.846691 6.560964 5.823607 6.514872 21 C 5.387810 6.617147 7.200034 6.365170 6.899781 22 C 6.846519 8.089540 8.712348 7.871631 8.367760 23 O 7.761272 8.954872 9.479461 8.591685 8.971012 24 H 2.709213 3.925540 4.732937 4.225470 5.158988 25 H 2.882032 4.115251 4.957670 4.455176 5.386677 26 H 4.888823 6.132710 7.024830 6.460144 7.290410 27 H 5.132621 6.405315 7.034973 6.206787 6.783630 28 H 5.462165 6.651647 7.032074 6.046196 6.384719 29 H 5.199342 6.356618 6.994042 6.281985 6.902887 30 H 7.074669 8.310516 9.078488 8.364369 8.994800 31 H 7.254235 8.521458 9.088838 8.169191 8.582756 32 H 7.731080 8.876257 9.441171 8.637714 9.077983 11 12 13 14 15 11 C 0.000000 12 N 1.330347 0.000000 13 H 4.907127 5.657352 0.000000 14 H 3.686892 2.359353 7.285737 0.000000 15 C 4.778391 3.657812 6.876504 2.122389 0.000000 16 H 5.346866 5.451085 3.000033 6.193274 5.046780 17 H 1.077210 2.028159 5.605251 4.289924 5.669059 18 H 3.865541 4.869852 1.759938 6.843662 6.878079 19 H 5.277698 6.027099 2.770162 7.641020 7.293705 20 C 5.923994 4.673563 8.352992 2.536654 1.524047 21 C 6.195307 4.951967 8.816135 2.880964 2.577206 22 C 7.587496 6.311648 10.334744 4.113993 3.920642 23 O 8.138399 6.923421 10.959395 4.926802 5.011683 24 H 4.934646 3.966900 6.361425 2.844758 1.082007 25 H 5.126832 4.112460 6.866122 2.821182 1.083151 26 H 6.822111 5.620779 8.765011 3.584824 2.111939 27 H 6.074437 4.778938 8.940291 2.500972 2.144960 28 H 5.544628 4.303804 8.636150 2.353305 2.857858 29 H 6.341514 5.209122 8.432923 3.468469 2.797599 30 H 8.316405 7.049808 10.684426 4.837137 4.193688 31 H 7.705436 6.390641 10.825656 4.096575 4.223310 32 H 8.338994 7.182574 10.794123 5.321356 5.173910 16 17 18 19 20 16 H 0.000000 17 H 6.359707 0.000000 18 H 3.816267 4.395093 0.000000 19 H 3.393693 5.935977 2.255884 0.000000 20 C 6.499687 6.686854 8.357123 8.808891 0.000000 21 C 7.320598 6.834948 8.868723 9.646860 1.533211 22 C 8.750397 8.147106 10.386887 11.126673 2.537429 23 O 9.643112 8.590379 11.037683 11.994189 3.787763 24 H 4.546522 5.879719 6.612990 7.122429 2.149025 25 H 4.705824 6.066491 6.855967 6.931393 2.141225 26 H 6.632720 7.645495 8.925699 9.198852 1.086095 27 H 7.102278 6.751384 8.758880 9.130569 1.087090 28 H 7.467219 6.064929 8.532906 9.496752 2.178207 29 H 6.987179 7.038111 8.681225 9.528126 2.150235 30 H 8.861851 8.958610 10.861184 11.447321 2.767782 31 H 9.229226 8.195284 10.722107 11.402118 2.786301 32 H 9.507712 8.836540 11.012632 12.009135 4.073308 21 22 23 24 25 21 C 0.000000 22 C 1.525182 0.000000 23 O 2.436654 1.402138 0.000000 24 H 2.794662 4.204431 5.145546 0.000000 25 H 3.490700 4.673477 5.881671 1.739526 0.000000 26 H 2.148459 2.755250 4.068353 2.472688 2.371007 27 H 2.161240 2.765961 4.063825 3.041175 2.485553 28 H 1.083920 2.127862 2.639371 3.152044 3.859779 29 H 1.087902 2.146097 2.703186 2.577130 3.743547 30 H 2.158435 1.087955 2.054919 4.392547 4.789385 31 H 2.153986 1.081731 1.988311 4.741301 4.871554 32 H 2.669640 1.936196 0.945586 5.109579 6.070148 26 27 28 29 30 26 H 0.000000 27 H 1.740297 0.000000 28 H 3.059733 2.537750 0.000000 29 H 2.484591 3.050974 1.741252 0.000000 30 H 2.539820 3.081645 3.035934 2.503195 0.000000 31 H 3.107505 2.574161 2.477915 3.044960 1.746814 32 H 4.242830 4.560030 2.984460 2.541216 2.290476 31 32 31 H 0.000000 32 H 2.785670 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.539538 -0.365228 -0.768227 2 8 0 5.390069 -1.149203 -0.011370 3 7 0 -1.231228 0.415433 0.747225 4 6 0 0.010342 0.805197 0.435805 5 6 0 1.075935 -0.080202 0.151246 6 7 0 1.205612 -1.454760 0.120547 7 6 0 2.437553 -1.650804 -0.164283 8 7 0 3.162330 -0.496583 -0.339028 9 6 0 2.277752 0.518170 -0.138010 10 7 0 2.533246 1.829706 -0.189308 11 6 0 1.471359 2.529999 0.088155 12 7 0 0.246647 2.105409 0.387531 13 1 0 4.648193 -0.706139 -1.786684 14 1 0 -1.861733 1.173738 0.890792 15 6 0 -1.759283 -0.937454 0.698683 16 1 0 2.905776 -2.609335 -0.256316 17 1 0 1.577342 3.601745 0.065567 18 1 0 4.772177 0.687137 -0.718606 19 1 0 5.530873 -0.758057 0.838574 20 6 0 -3.276310 -0.931365 0.844662 21 6 0 -4.034450 -0.281131 -0.318591 22 6 0 -5.546166 -0.347144 -0.127443 23 8 0 -6.248971 0.280921 -1.165513 24 1 0 -1.480094 -1.411645 -0.232949 25 1 0 -1.326064 -1.529252 1.495748 26 1 0 -3.587551 -1.968011 0.934641 27 1 0 -3.545710 -0.447448 1.780082 28 1 0 -3.755961 0.759035 -0.442612 29 1 0 -3.766855 -0.786867 -1.243877 30 1 0 -5.867302 -1.380914 -0.018636 31 1 0 -5.832881 0.174387 0.775852 32 1 0 -6.132860 -0.206774 -1.967264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1897665 0.1776605 0.1623258 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1186.4276012709 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.66D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004541 -0.000046 0.000366 Ang= 0.52 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) = -809.384659203 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0012 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 -0.000947691 -0.001222959 -0.000031454 2 8 0.000938583 -0.002465189 -0.000246934 3 7 -0.001855918 0.005164397 -0.001906257 4 6 -0.005717842 -0.012628406 -0.001445306 5 6 -0.000723987 0.008152608 -0.000730822 6 7 -0.000778400 -0.002340319 0.002879061 7 6 0.001171182 -0.003577035 -0.001728741 8 7 -0.002198744 0.000553477 -0.001478401 9 6 0.009639629 0.002933145 0.001739971 10 7 -0.002827227 -0.010704094 0.001023213 11 6 -0.004082413 0.013496368 -0.002767468 12 7 0.008667361 0.003073441 0.001601375 13 1 -0.001133770 0.000526738 -0.000632671 14 1 -0.000753654 -0.001109163 0.000443057 15 6 0.000778986 0.000379672 0.001350382 16 1 -0.000041282 0.000002160 -0.000552068 17 1 0.000081322 -0.001713818 0.000699638 18 1 0.000972100 -0.000124945 0.000176751 19 1 -0.000692432 0.002019087 0.001854876 20 6 -0.000441261 0.000593968 -0.001694790 21 6 -0.001397379 -0.000624333 0.001627195 22 6 0.000363919 0.000025384 -0.000985183 23 8 0.000284383 0.001057837 0.000850944 24 1 0.000544965 -0.000438826 -0.000548683 25 1 0.000307250 -0.000530152 0.000070243 26 1 -0.001047365 0.000397549 0.000385149 27 1 0.000001347 0.000591002 0.000822229 28 1 0.001070812 0.000410101 0.000029179 29 1 0.000237302 -0.000395134 -0.000889783 30 1 -0.000687579 -0.000507065 0.000285258 31 1 0.000115696 0.000200089 0.001006738 32 1 0.000152108 -0.001195589 -0.001206697 ------------------------------------------------------------------- Cartesian Forces: Max 0.013496368 RMS 0.003073722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009239344 RMS 0.001471108 Search for a local minimum. Step number 11 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.60D-04 DEPred=-7.96D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D+00 1.0494D+00 Trust test= 1.21D+00 RLast= 3.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00239 0.00258 0.00319 0.00494 Eigenvalues --- 0.01028 0.01204 0.01333 0.01433 0.01641 Eigenvalues --- 0.01806 0.02027 0.02162 0.02211 0.02315 Eigenvalues --- 0.02560 0.02741 0.03234 0.03448 0.03518 Eigenvalues --- 0.04343 0.04710 0.04769 0.04796 0.05470 Eigenvalues --- 0.05711 0.06009 0.06755 0.07782 0.08233 Eigenvalues --- 0.08663 0.09222 0.11677 0.11859 0.12140 Eigenvalues --- 0.12465 0.12715 0.13723 0.14004 0.15920 Eigenvalues --- 0.15951 0.15984 0.16142 0.16226 0.21734 Eigenvalues --- 0.21907 0.21975 0.22147 0.22370 0.23513 Eigenvalues --- 0.23846 0.24791 0.25129 0.25654 0.25750 Eigenvalues --- 0.27046 0.28129 0.28549 0.29094 0.30133 Eigenvalues --- 0.33670 0.33693 0.33724 0.33738 0.33772 Eigenvalues --- 0.33814 0.33850 0.33901 0.33973 0.34668 Eigenvalues --- 0.36673 0.37869 0.38351 0.38469 0.38886 Eigenvalues --- 0.39828 0.40492 0.41250 0.41965 0.43042 Eigenvalues --- 0.46082 0.49377 0.49528 0.49737 0.50655 Eigenvalues --- 0.53327 0.62030 0.69502 0.69737 0.71447 RFO step: Lambda=-1.52025849D-03 EMin= 7.85731608D-04 Quartic linear search produced a step of 0.43348. Iteration 1 RMS(Cart)= 0.05273238 RMS(Int)= 0.00136606 Iteration 2 RMS(Cart)= 0.00184279 RMS(Int)= 0.00011331 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00011331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61224 0.00149 -0.00125 0.00082 -0.00043 2.61181 R2 2.73728 0.00001 -0.00010 -0.00040 -0.00051 2.73677 R3 2.03993 0.00019 -0.00151 -0.00054 -0.00206 2.03787 R4 2.03885 0.00068 0.00062 0.00167 0.00229 2.04114 R5 1.78799 0.00238 0.00096 0.00316 0.00412 1.79211 R6 2.52856 0.00370 0.00001 0.00441 0.00442 2.53298 R7 1.88327 -0.00114 0.00011 -0.00213 -0.00202 1.88125 R8 2.74596 -0.00033 -0.00027 -0.00095 -0.00122 2.74474 R9 2.67274 -0.00237 0.00190 -0.00960 -0.00771 2.66503 R10 2.49896 0.00851 -0.00153 0.01529 0.01377 2.51273 R11 2.60972 0.00364 -0.00030 0.00788 0.00757 2.61728 R12 2.59525 0.00399 0.00010 0.01079 0.01088 2.60613 R13 2.41799 0.00043 -0.00004 -0.00028 -0.00034 2.41765 R14 2.59661 -0.00076 -0.00174 -0.00259 -0.00433 2.59229 R15 2.02341 -0.00005 0.00115 0.00003 0.00119 2.02459 R16 2.57212 0.00296 0.00271 0.00611 0.00885 2.58097 R17 2.52689 -0.00448 0.00046 -0.01298 -0.01253 2.51436 R18 2.46028 0.00924 -0.00153 0.01549 0.01397 2.47425 R19 2.51399 -0.00318 0.00111 -0.01198 -0.01086 2.50314 R20 2.03563 -0.00117 0.00014 -0.00240 -0.00227 2.03337 R21 2.88003 0.00131 0.00006 0.00328 0.00334 2.88337 R22 2.04470 0.00074 -0.00012 0.00122 0.00109 2.04579 R23 2.04686 0.00026 -0.00009 0.00024 0.00015 2.04701 R24 2.89735 -0.00109 -0.00099 -0.00379 -0.00479 2.89256 R25 2.05242 0.00068 0.00032 0.00123 0.00155 2.05397 R26 2.05430 0.00100 0.00019 0.00251 0.00270 2.05701 R27 2.88218 -0.00042 -0.00031 -0.00150 -0.00182 2.88036 R28 2.04831 0.00111 0.00032 0.00246 0.00278 2.05109 R29 2.05584 0.00092 0.00037 0.00220 0.00257 2.05840 R30 2.64966 0.00028 -0.00063 -0.00061 -0.00124 2.64842 R31 2.05594 0.00087 0.00019 0.00199 0.00218 2.05811 R32 2.04418 0.00083 0.00017 0.00158 0.00175 2.04593 R33 1.78690 0.00168 0.00014 0.00147 0.00161 1.78851 A1 1.95125 -0.00085 0.01110 -0.00373 0.00738 1.95863 A2 1.84994 0.00144 -0.00435 0.01006 0.00581 1.85574 A3 1.97722 -0.00061 -0.00332 -0.00969 -0.01311 1.96412 A4 1.92476 -0.00095 -0.01024 -0.00753 -0.01770 1.90706 A5 1.85442 0.00078 0.00287 0.00628 0.00915 1.86357 A6 1.90681 0.00014 0.00346 0.00430 0.00781 1.91462 A7 1.92725 -0.00154 -0.00253 -0.01302 -0.01555 1.91170 A8 1.98115 0.00111 0.00072 0.00619 0.00616 1.98731 A9 2.21507 -0.00084 0.00444 -0.00071 0.00298 2.21806 A10 2.07525 -0.00020 -0.00128 0.00011 -0.00194 2.07332 A11 2.16949 0.00295 -0.00008 0.01279 0.01271 2.18220 A12 2.04959 -0.00191 -0.00003 -0.00940 -0.00944 2.04016 A13 2.06410 -0.00103 0.00010 -0.00335 -0.00327 2.06083 A14 2.34383 -0.00028 -0.00030 -0.00047 -0.00073 2.34309 A15 2.01411 0.00178 -0.00012 0.00328 0.00316 2.01727 A16 1.92497 -0.00150 0.00051 -0.00274 -0.00230 1.92267 A17 1.82126 0.00150 -0.00086 0.00303 0.00204 1.82331 A18 1.99046 -0.00068 0.00192 -0.00101 0.00079 1.99125 A19 2.18623 0.00027 -0.00362 0.00150 -0.00216 2.18407 A20 2.10643 0.00040 0.00199 -0.00071 0.00124 2.10767 A21 2.23364 -0.00373 -0.00188 -0.01288 -0.01487 2.21877 A22 2.20689 0.00159 0.00335 0.00874 0.01202 2.21892 A23 1.83866 0.00215 -0.00115 0.00587 0.00461 1.84327 A24 1.84938 -0.00146 -0.00037 -0.00492 -0.00530 1.84409 A25 2.21760 -0.00055 -0.00066 -0.00129 -0.00197 2.21563 A26 2.21605 0.00201 0.00104 0.00625 0.00731 2.22336 A27 1.94288 0.00153 0.00058 0.00236 0.00292 1.94581 A28 2.24869 -0.00187 0.00030 -0.00297 -0.00271 2.24598 A29 2.03806 -0.00040 0.00028 -0.00732 -0.00709 2.03097 A30 1.99636 0.00228 -0.00058 0.01050 0.00987 2.00622 A31 2.07890 0.00014 -0.00018 0.00211 0.00194 2.08085 A32 1.93350 -0.00029 0.00038 -0.00297 -0.00259 1.93091 A33 1.92093 -0.00021 -0.00033 -0.00210 -0.00243 1.91850 A34 1.91639 -0.00008 0.00019 -0.00020 -0.00001 1.91638 A35 1.91884 0.00033 0.00004 0.00233 0.00237 1.92121 A36 1.90691 0.00042 -0.00006 0.00474 0.00468 1.91159 A37 1.86602 -0.00017 -0.00024 -0.00168 -0.00193 1.86409 A38 2.00559 -0.00165 0.00057 -0.00568 -0.00511 2.00048 A39 1.86437 0.00101 0.00029 0.00721 0.00751 1.87187 A40 1.90803 0.00028 -0.00015 -0.00147 -0.00162 1.90641 A41 1.90281 0.00024 -0.00009 0.00302 0.00294 1.90575 A42 1.91933 0.00066 0.00041 0.00164 0.00203 1.92136 A43 1.85728 -0.00047 -0.00119 -0.00456 -0.00574 1.85154 A44 1.95699 0.00044 0.00086 0.00512 0.00597 1.96297 A45 1.94630 -0.00044 0.00020 -0.00313 -0.00294 1.94336 A46 1.90341 0.00021 0.00009 0.00253 0.00261 1.90602 A47 1.88655 0.00015 0.00011 0.00046 0.00058 1.88713 A48 1.90739 -0.00034 -0.00006 -0.00151 -0.00158 1.90581 A49 1.86042 -0.00004 -0.00133 -0.00395 -0.00528 1.85515 A50 1.96561 -0.00082 0.00050 -0.00149 -0.00098 1.96463 A51 1.92434 0.00007 0.00009 -0.00023 -0.00014 1.92420 A52 1.92463 -0.00025 -0.00047 -0.00191 -0.00237 1.92226 A53 1.93020 0.00044 0.00040 0.00292 0.00331 1.93351 A54 1.84358 0.00066 0.00007 0.00245 0.00252 1.84610 A55 1.87168 -0.00005 -0.00066 -0.00171 -0.00238 1.86931 A56 1.91257 -0.00010 0.00001 -0.00110 -0.00110 1.91147 D1 -1.31902 0.00047 0.07045 0.04212 0.11260 -1.20642 D2 2.86633 0.00120 0.07926 0.04705 0.12631 2.99265 D3 0.77565 0.00044 0.07983 0.04069 0.12048 0.89613 D4 -0.90861 -0.00061 -0.01626 -0.08143 -0.09763 -1.00625 D5 2.34320 -0.00095 -0.02034 -0.10543 -0.12566 2.21754 D6 1.14485 0.00003 -0.02115 -0.07608 -0.09727 1.04758 D7 -1.88652 -0.00031 -0.02523 -0.10008 -0.12530 -2.01182 D8 -3.07387 0.00014 -0.02077 -0.07133 -0.09220 3.11711 D9 0.17794 -0.00020 -0.02485 -0.09533 -0.12023 0.05772 D10 -3.11177 -0.00028 -0.00508 -0.00381 -0.00901 -3.12078 D11 0.02456 0.00048 -0.00810 0.00716 -0.00103 0.02353 D12 -0.13734 0.00025 0.01819 0.03585 0.05414 -0.08320 D13 2.99899 0.00100 0.01517 0.04682 0.06212 3.06112 D14 -2.93514 -0.00032 -0.01379 -0.00330 -0.01705 -2.95219 D15 -0.80935 -0.00024 -0.01371 -0.00376 -0.01741 -0.82676 D16 1.24023 -0.00062 -0.01409 -0.00718 -0.02121 1.21902 D17 0.03127 0.00033 0.01087 0.03876 0.04958 0.08085 D18 2.15707 0.00042 0.01095 0.03831 0.04921 2.20628 D19 -2.07654 0.00004 0.01057 0.03489 0.04541 -2.03113 D20 -0.02144 0.00035 0.00084 0.00702 0.00786 -0.01358 D21 -3.13452 0.00049 -0.00326 0.00369 0.00047 -3.13405 D22 3.12545 -0.00041 0.00388 -0.00403 -0.00019 3.12526 D23 0.01237 -0.00027 -0.00022 -0.00735 -0.00758 0.00479 D24 3.13538 -0.00030 0.00256 -0.00437 -0.00174 3.13363 D25 -0.01115 0.00042 -0.00027 0.00598 0.00571 -0.00544 D26 -3.10520 -0.00080 0.00171 -0.02956 -0.02784 -3.13303 D27 0.00893 -0.00090 0.00565 -0.02628 -0.02067 -0.01174 D28 3.11139 0.00036 0.00223 0.01274 0.01497 3.12636 D29 -0.01209 0.00011 0.00160 0.01039 0.01202 -0.00006 D30 -0.00844 0.00046 -0.00089 0.01019 0.00933 0.00089 D31 -3.13192 0.00021 -0.00153 0.00784 0.00638 -3.12554 D32 -0.00609 0.00103 -0.00847 0.03324 0.02479 0.01870 D33 3.12299 0.00034 0.00407 0.01206 0.01617 3.13916 D34 -3.04864 -0.00113 0.00448 -0.04830 -0.04359 -3.09223 D35 0.00107 -0.00079 0.00815 -0.02787 -0.01972 -0.01865 D36 0.10483 -0.00047 -0.00728 -0.02821 -0.03536 0.06947 D37 -3.12865 -0.00013 -0.00360 -0.00778 -0.01148 -3.14013 D38 3.05609 0.00012 -0.00072 0.02760 0.02713 3.08322 D39 -0.10360 0.00034 -0.00010 0.02985 0.02997 -0.07363 D40 0.00453 0.00016 -0.00393 0.00908 0.00511 0.00965 D41 3.12803 0.00038 -0.00332 0.01133 0.00795 3.13598 D42 0.00905 -0.00013 -0.00216 -0.01063 -0.01278 -0.00373 D43 -3.11074 -0.00038 -0.00290 -0.01332 -0.01620 -3.12694 D44 -0.00726 0.00030 0.00158 0.00891 0.01050 0.00325 D45 -3.13472 -0.00062 0.00156 -0.01115 -0.00948 3.13898 D46 0.00916 -0.00049 -0.00048 -0.00742 -0.00786 0.00129 D47 3.13690 0.00039 -0.00045 0.01213 0.01178 -3.13451 D48 1.15917 -0.00002 -0.00000 0.01792 0.01792 1.17709 D49 -3.01122 -0.00003 0.00046 0.02339 0.02385 -2.98737 D50 -1.00828 0.00009 -0.00085 0.02112 0.02027 -0.98801 D51 -0.96785 0.00022 0.00013 0.02097 0.02111 -0.94674 D52 1.14494 0.00021 0.00059 0.02644 0.02704 1.17198 D53 -3.13530 0.00032 -0.00071 0.02417 0.02346 -3.11184 D54 -3.01059 -0.00002 0.00043 0.01888 0.01932 -2.99127 D55 -0.89780 -0.00003 0.00090 0.02435 0.02525 -0.87255 D56 1.10515 0.00009 -0.00041 0.02208 0.02167 1.12681 D57 3.11142 0.00011 0.00178 -0.01101 -0.00922 3.10220 D58 -1.05339 0.00029 0.00268 -0.00903 -0.00635 -1.05973 D59 0.99649 0.00011 0.00123 -0.01417 -0.01294 0.98355 D60 1.01978 -0.00027 0.00109 -0.01874 -0.01764 1.00214 D61 3.13816 -0.00009 0.00199 -0.01675 -0.01476 3.12340 D62 -1.09515 -0.00027 0.00054 -0.02189 -0.02136 -1.11650 D63 -1.01030 -0.00021 0.00234 -0.01591 -0.01356 -1.02386 D64 1.10808 -0.00003 0.00324 -0.01393 -0.01069 1.09739 D65 -3.12522 -0.00021 0.00179 -0.01907 -0.01729 3.14068 D66 3.10958 -0.00017 0.00098 -0.01078 -0.00979 3.09978 D67 -1.00851 -0.00013 0.00193 -0.00822 -0.00629 -1.01480 D68 1.05508 -0.00030 0.00088 -0.01165 -0.01076 1.04432 D69 0.95722 0.00000 0.00008 -0.01051 -0.01043 0.94679 D70 3.12232 0.00004 0.00103 -0.00795 -0.00693 3.11539 D71 -1.09728 -0.00013 -0.00002 -0.01138 -0.01139 -1.10867 D72 -1.06098 0.00015 0.00162 -0.00528 -0.00366 -1.06463 D73 1.10412 0.00018 0.00257 -0.00272 -0.00016 1.10397 D74 -3.11547 0.00001 0.00152 -0.00615 -0.00462 -3.12010 D75 1.17592 -0.00010 -0.00738 -0.00581 -0.01318 1.16273 D76 -0.98595 0.00008 -0.00816 -0.00662 -0.01478 -1.00072 D77 -3.00551 -0.00044 -0.00762 -0.00739 -0.01502 -3.02053 Item Value Threshold Converged? Maximum Force 0.009239 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.264094 0.001800 NO RMS Displacement 0.052532 0.001200 NO Predicted change in Energy=-9.616981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.913282 -5.218129 1.259039 2 8 0 6.915676 -6.078699 2.340536 3 7 0 2.825566 -0.794809 0.910459 4 6 0 4.057066 -1.319338 0.980682 5 6 0 4.346659 -2.697127 1.062546 6 7 0 3.574391 -3.845904 1.108991 7 6 0 4.423903 -4.799064 1.190214 8 7 0 5.730558 -4.382976 1.226273 9 6 0 5.685219 -3.020962 1.135447 10 7 0 6.713445 -2.176510 1.136127 11 6 0 6.312730 -0.932884 1.051724 12 7 0 5.075913 -0.464962 0.974897 13 1 0 6.935010 -5.838981 0.377561 14 1 0 2.814153 0.198098 0.839354 15 6 0 1.570120 -1.517972 0.807922 16 1 0 4.178662 -5.840412 1.247481 17 1 0 7.083179 -0.181753 1.048423 18 1 0 7.764529 -4.553265 1.257167 19 1 0 7.029822 -5.582296 3.140479 20 6 0 0.424599 -0.563344 0.484548 21 6 0 0.493540 0.066590 -0.908795 22 6 0 -0.700985 0.967234 -1.200687 23 8 0 -0.613428 1.587126 -2.454569 24 1 0 1.645211 -2.280825 0.043456 25 1 0 1.363540 -2.028582 1.740658 26 1 0 -0.500283 -1.126830 0.576546 27 1 0 0.380729 0.214521 1.244732 28 1 0 1.397665 0.654250 -1.032409 29 1 0 0.537820 -0.723395 -1.657428 30 1 0 -1.628624 0.403479 -1.112253 31 1 0 -0.746964 1.771479 -0.477342 32 1 0 -0.677703 0.933241 -3.135778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.382108 0.000000 3 N 6.032967 6.833273 0.000000 4 C 4.841077 5.715975 1.340393 0.000000 5 C 3.603001 4.434878 2.440424 1.410272 0.000000 6 N 3.612992 4.203126 3.147910 2.575455 1.385006 7 C 2.525344 3.028142 4.320533 3.505277 2.107227 8 N 1.448237 2.349801 4.627490 3.499538 2.187252 9 C 2.520111 3.509420 3.630977 2.360160 1.379104 10 N 3.050653 4.088836 4.132267 2.795579 2.424487 11 C 4.332086 5.338913 3.492755 2.289632 2.641611 12 N 5.103848 6.063312 2.275305 1.329678 2.349906 13 H 1.078393 1.977652 6.528031 5.391984 4.127955 14 H 6.805476 7.646844 0.995514 1.966575 3.283400 15 C 6.514910 7.191948 1.452454 2.500840 3.027277 16 H 2.804553 2.956822 5.234746 4.530571 3.153199 17 H 5.043640 6.039171 4.303735 3.233582 3.716968 18 H 1.080124 2.054553 6.216072 4.927475 3.894221 19 H 1.919900 0.948343 6.750466 5.628038 4.454365 20 C 8.023083 8.717678 2.449412 3.743326 4.502184 21 C 8.593070 9.463961 3.080590 4.264931 5.135255 22 C 10.113656 10.963529 4.471945 5.711903 6.635396 23 O 10.805265 11.766279 5.368771 6.485522 7.438238 24 H 6.152883 6.890445 2.086426 2.760415 2.917134 25 H 6.419097 6.898516 2.085413 2.887156 3.131419 26 H 8.495026 9.090056 3.359019 4.579281 5.118093 27 H 8.496361 9.138433 2.666030 3.992230 4.923361 28 H 8.376013 9.335835 2.813078 3.875564 4.931240 29 H 8.327961 9.237968 3.439902 4.438453 5.079481 30 H 10.497126 11.267007 5.036572 6.298852 7.074426 31 H 10.514228 11.326155 4.612460 5.895565 6.948718 32 H 10.713394 11.696868 5.624152 6.666138 7.486635 6 7 8 9 10 6 N 0.000000 7 C 1.279368 0.000000 8 N 2.225142 1.371779 0.000000 9 C 2.266456 2.180726 1.365792 0.000000 10 N 3.555457 3.481770 2.417165 1.330544 0.000000 11 C 3.998433 4.305136 3.503217 2.181937 1.309314 12 N 3.701799 4.388157 3.980275 2.632521 2.374217 13 H 3.975060 2.836810 2.071465 3.174524 3.746760 14 H 4.123665 5.261751 5.444388 4.323544 4.575075 15 C 3.086586 4.365294 5.068778 4.393209 5.195689 16 H 2.088633 1.071367 2.129072 3.198682 4.456647 17 H 5.073584 5.330236 4.417181 3.165907 2.030628 18 H 4.252007 3.350325 2.041321 2.585788 2.601613 19 H 4.368295 3.347805 2.605886 3.519737 3.964454 20 C 4.591984 5.868025 6.579737 5.842745 6.525063 21 C 5.373147 6.597589 7.196076 6.376945 6.921014 22 C 6.839573 8.076576 8.710891 7.883326 8.385560 23 O 7.730110 8.913056 9.457107 8.590439 8.985607 24 H 2.703068 3.921443 4.744276 4.249931 5.185732 25 H 2.930790 4.164659 4.987846 4.475266 5.385984 26 H 4.927457 6.173289 7.060312 6.493115 7.311145 27 H 5.167684 6.440983 7.053934 6.214331 6.769943 28 H 5.438301 6.620937 7.017781 6.048958 6.401037 29 H 5.159835 6.310451 6.976589 6.290841 6.932088 30 H 7.075489 8.306677 9.084955 8.382794 9.016744 31 H 7.262613 8.525880 9.096038 8.181781 8.593463 32 H 7.677147 8.809081 9.399758 8.623564 9.085637 11 12 13 14 15 11 C 0.000000 12 N 1.324602 0.000000 13 H 4.991144 5.717791 0.000000 14 H 3.682969 2.360842 7.324004 0.000000 15 C 4.784780 3.664327 6.902056 2.119788 0.000000 16 H 5.355035 5.456632 2.890365 6.204197 5.067662 17 H 1.076011 2.028480 5.698793 4.290988 5.677776 18 H 3.906032 4.901281 1.764901 6.874317 6.912707 19 H 5.147247 5.890214 2.776435 7.515317 7.194991 20 C 5.926916 4.678123 8.380289 2.532913 1.525812 21 C 6.221379 4.982869 8.833064 2.908361 2.572349 22 C 7.607628 6.336947 10.350066 4.136368 3.920291 23 O 8.161875 6.952762 10.961156 4.952539 5.005334 24 H 4.961783 3.991824 6.383892 2.853933 1.082585 25 H 5.115630 4.100367 6.886106 2.806195 1.083233 26 H 6.832317 5.629450 8.804973 3.579104 2.119693 27 H 6.045034 4.751764 8.964122 2.467014 2.146389 28 H 5.569603 4.337213 8.649408 2.391236 2.852211 29 H 6.382240 5.252638 8.440050 3.502108 2.788360 30 H 8.338691 7.075393 10.701573 4.856873 4.196547 31 H 7.713034 6.404417 10.847243 4.109838 4.223892 32 H 8.359650 7.208100 10.777752 5.341832 5.158869 16 17 18 19 20 16 H 0.000000 17 H 6.363667 0.000000 18 H 3.809892 4.429213 0.000000 19 H 3.432080 5.791839 2.268383 0.000000 20 C 6.520928 6.693299 8.389933 8.710500 0.000000 21 C 7.288506 6.878642 8.882664 9.540939 1.530678 22 C 8.726313 8.183635 10.401052 11.023042 2.539612 23 O 9.583195 8.639308 11.030483 11.879581 3.786876 24 H 4.531966 5.915028 6.639513 7.034579 2.152718 25 H 4.764262 6.050143 6.897858 6.833384 2.146239 26 H 6.675368 7.656679 8.972782 9.117423 1.086916 27 H 7.147484 6.717024 8.789337 9.022604 1.088521 28 H 7.423778 6.111778 8.537993 9.382361 2.174984 29 H 6.919400 7.103290 8.682632 9.422044 2.150930 30 H 8.847547 8.994806 10.881855 11.352705 2.774931 31 H 9.229176 8.213051 10.745064 11.298010 2.783737 32 H 9.416986 8.887184 10.985035 11.884846 4.069595 21 22 23 24 25 21 C 0.000000 22 C 1.524222 0.000000 23 O 2.434507 1.401482 0.000000 24 H 2.782711 4.195523 5.128608 0.000000 25 H 3.488014 4.678535 5.880618 1.738809 0.000000 26 H 2.148993 2.753896 4.070138 2.493799 2.375321 27 H 2.161547 2.777905 4.069056 3.044458 2.498674 28 H 1.085389 2.128523 2.633874 3.135830 3.858582 29 H 1.089260 2.145105 2.701724 2.558302 3.732602 30 H 2.158348 1.089107 2.057537 4.388524 4.796568 31 H 2.152126 1.082660 1.990287 4.734437 4.879980 32 H 2.661268 1.935529 0.946437 5.082684 6.059595 26 27 28 29 30 26 H 0.000000 27 H 1.738354 0.000000 28 H 3.059933 2.532369 0.000000 29 H 2.496209 3.053997 1.740083 0.000000 30 H 2.543037 3.102995 3.037711 2.502107 0.000000 31 H 3.093820 2.580958 2.481075 3.044284 1.746958 32 H 4.249320 4.563519 2.968021 2.531296 2.297728 31 32 31 H 0.000000 32 H 2.788319 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.542392 -0.428233 -0.774712 2 8 0 5.383592 -1.123685 0.073199 3 7 0 -1.233257 0.450713 0.730621 4 6 0 0.017267 0.815036 0.414217 5 6 0 1.074673 -0.076221 0.137770 6 7 0 1.193782 -1.455837 0.111036 7 6 0 2.416848 -1.665084 -0.200584 8 7 0 3.155559 -0.521383 -0.368009 9 6 0 2.286903 0.511341 -0.157519 10 7 0 2.553360 1.814003 -0.206719 11 6 0 1.491833 2.531190 0.063660 12 7 0 0.268879 2.119687 0.363029 13 1 0 4.658052 -0.874490 -1.749602 14 1 0 -1.851860 1.217292 0.874617 15 6 0 -1.772046 -0.897819 0.758719 16 1 0 2.868570 -2.630257 -0.311114 17 1 0 1.620169 3.599407 0.048105 18 1 0 4.782536 0.623657 -0.824975 19 1 0 5.418167 -0.686685 0.914145 20 6 0 -3.290458 -0.867203 0.905652 21 6 0 -4.036766 -0.298175 -0.303566 22 6 0 -5.550137 -0.341136 -0.127176 23 8 0 -6.234134 0.228186 -1.209846 24 1 0 -1.496801 -1.423958 -0.146494 25 1 0 -1.339380 -1.448688 1.584998 26 1 0 -3.618139 -1.888881 1.079394 27 1 0 -3.552626 -0.309664 1.803034 28 1 0 -3.748519 0.730070 -0.497721 29 1 0 -3.763593 -0.865177 -1.192595 30 1 0 -5.880799 -1.364663 0.043726 31 1 0 -5.840730 0.236539 0.741156 32 1 0 -6.102028 -0.302970 -1.981963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1815990 0.1774886 0.1624976 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1185.6057200663 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.61D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999924 0.012309 0.000288 0.001180 Ang= 1.42 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) = -809.385725982 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0013 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 -0.000488743 0.000748061 -0.001394309 2 8 -0.000540070 -0.000564208 0.001777298 3 7 0.000133158 0.001801257 -0.002191223 4 6 -0.003398664 -0.005794825 -0.000016008 5 6 0.000148563 0.003084819 0.000981589 6 7 -0.000229402 -0.000983240 -0.001708281 7 6 -0.001737878 -0.000808087 0.001740786 8 7 0.001272111 0.002659889 -0.002137524 9 6 0.002511720 -0.000012482 0.001970847 10 7 -0.000516546 -0.005089815 -0.000408359 11 6 -0.001636592 0.005724749 0.000408611 12 7 0.003466981 0.001256419 0.000293899 13 1 0.000961328 -0.000811850 -0.000392134 14 1 0.000110295 -0.000166918 0.000690786 15 6 0.000553990 -0.000413161 0.000481412 16 1 0.000135460 0.000302985 0.000041844 17 1 0.000068496 -0.000674397 -0.000277790 18 1 -0.000517365 0.000373277 -0.001010847 19 1 -0.000119444 -0.000245968 0.000592456 20 6 -0.000731596 -0.000067391 0.000267024 21 6 0.000594401 -0.000216968 -0.000657466 22 6 -0.000240485 0.000188479 0.000729993 23 8 -0.000051128 0.000407917 0.000114039 24 1 0.000194336 0.000022410 -0.000204081 25 1 -0.000158991 -0.000358103 0.000468729 26 1 -0.000120176 -0.000006613 0.000042868 27 1 0.000198657 0.000203456 0.000016147 28 1 0.000159096 0.000130604 0.000267215 29 1 -0.000088461 -0.000190013 0.000029963 30 1 -0.000110538 -0.000105125 -0.000191067 31 1 0.000045954 0.000123054 0.000249410 32 1 0.000131533 -0.000518216 -0.000575827 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794825 RMS 0.001403611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003955860 RMS 0.000677565 Search for a local minimum. Step number 12 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.07D-03 DEPred=-9.62D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 5.0454D+00 1.1670D+00 Trust test= 1.11D+00 RLast= 3.89D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00240 0.00258 0.00319 0.00515 Eigenvalues --- 0.01026 0.01091 0.01327 0.01392 0.01567 Eigenvalues --- 0.01780 0.02046 0.02182 0.02211 0.02336 Eigenvalues --- 0.02655 0.02779 0.03254 0.03473 0.03830 Eigenvalues --- 0.04349 0.04709 0.04760 0.04841 0.05455 Eigenvalues --- 0.05737 0.06002 0.06728 0.07849 0.08303 Eigenvalues --- 0.08629 0.09215 0.11686 0.11882 0.12186 Eigenvalues --- 0.12450 0.12708 0.14002 0.14457 0.15717 Eigenvalues --- 0.15980 0.16052 0.16189 0.16443 0.21153 Eigenvalues --- 0.21897 0.21953 0.22123 0.22223 0.23258 Eigenvalues --- 0.23592 0.24388 0.25094 0.25642 0.25852 Eigenvalues --- 0.27111 0.28174 0.28500 0.29116 0.30099 Eigenvalues --- 0.33666 0.33702 0.33724 0.33740 0.33783 Eigenvalues --- 0.33833 0.33892 0.33899 0.33939 0.34603 Eigenvalues --- 0.35730 0.37674 0.38098 0.38352 0.38714 Eigenvalues --- 0.39766 0.40662 0.40817 0.41465 0.42851 Eigenvalues --- 0.45103 0.49381 0.49495 0.49757 0.51033 Eigenvalues --- 0.54506 0.62007 0.65757 0.69786 0.71581 RFO step: Lambda=-8.41241524D-04 EMin= 7.15623468D-04 Quartic linear search produced a step of 0.32651. Iteration 1 RMS(Cart)= 0.07371510 RMS(Int)= 0.00480021 Iteration 2 RMS(Cart)= 0.00702202 RMS(Int)= 0.00015318 Iteration 3 RMS(Cart)= 0.00006765 RMS(Int)= 0.00014705 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61181 0.00236 -0.00014 0.00692 0.00678 2.61859 R2 2.73677 -0.00030 -0.00017 -0.00222 -0.00239 2.73439 R3 2.03787 0.00081 -0.00067 0.00197 0.00130 2.03917 R4 2.04114 -0.00018 0.00075 -0.00118 -0.00043 2.04070 R5 1.79211 0.00036 0.00134 0.00056 0.00191 1.79402 R6 2.53298 -0.00022 0.00144 -0.00035 0.00109 2.53406 R7 1.88125 -0.00022 -0.00066 -0.00069 -0.00134 1.87991 R8 2.74474 -0.00000 -0.00040 0.00033 -0.00007 2.74467 R9 2.66503 -0.00249 -0.00252 -0.00886 -0.01138 2.65365 R10 2.51273 0.00358 0.00449 0.00827 0.01277 2.52550 R11 2.61728 0.00083 0.00247 0.00301 0.00544 2.62272 R12 2.60613 0.00076 0.00355 0.00441 0.00797 2.61410 R13 2.41765 -0.00071 -0.00011 -0.00166 -0.00180 2.41585 R14 2.59229 0.00124 -0.00141 0.00233 0.00093 2.59322 R15 2.02459 -0.00032 0.00039 -0.00027 0.00012 2.02471 R16 2.58097 -0.00128 0.00289 -0.00077 0.00217 2.58314 R17 2.51436 -0.00174 -0.00409 -0.00704 -0.01114 2.50323 R18 2.47425 0.00396 0.00456 0.00856 0.01312 2.48737 R19 2.50314 -0.00113 -0.00354 -0.00604 -0.00958 2.49356 R20 2.03337 -0.00042 -0.00074 -0.00124 -0.00198 2.03139 R21 2.88337 0.00007 0.00109 0.00082 0.00191 2.88528 R22 2.04579 0.00014 0.00036 -0.00046 -0.00010 2.04569 R23 2.04701 0.00060 0.00005 0.00178 0.00183 2.04885 R24 2.89256 -0.00002 -0.00156 -0.00062 -0.00219 2.89037 R25 2.05397 0.00011 0.00051 0.00020 0.00071 2.05468 R26 2.05701 0.00015 0.00088 0.00084 0.00172 2.05873 R27 2.88036 0.00017 -0.00059 0.00026 -0.00034 2.88002 R28 2.05109 0.00017 0.00091 0.00044 0.00135 2.05243 R29 2.05840 0.00011 0.00084 0.00044 0.00127 2.05968 R30 2.64842 0.00037 -0.00040 0.00054 0.00014 2.64855 R31 2.05811 0.00013 0.00071 0.00048 0.00119 2.05930 R32 2.04593 0.00026 0.00057 0.00063 0.00120 2.04713 R33 1.78851 0.00076 0.00053 0.00097 0.00149 1.79000 A1 1.95863 -0.00164 0.00241 -0.00163 0.00078 1.95940 A2 1.85574 0.00005 0.00190 -0.00321 -0.00131 1.85443 A3 1.96412 0.00119 -0.00428 0.00663 0.00235 1.96646 A4 1.90706 0.00164 -0.00578 0.01104 0.00527 1.91233 A5 1.86357 -0.00062 0.00299 -0.00975 -0.00674 1.85683 A6 1.91462 -0.00056 0.00255 -0.00259 -0.00002 1.91459 A7 1.91170 0.00095 -0.00508 0.00302 -0.00206 1.90964 A8 1.98731 0.00061 0.00201 0.00372 0.00487 1.99218 A9 2.21806 -0.00150 0.00097 -0.00413 -0.00403 2.21403 A10 2.07332 0.00093 -0.00063 0.00469 0.00319 2.07651 A11 2.18220 0.00020 0.00415 0.00450 0.00863 2.19083 A12 2.04016 -0.00015 -0.00308 -0.00332 -0.00642 2.03373 A13 2.06083 -0.00004 -0.00107 -0.00120 -0.00229 2.05853 A14 2.34309 -0.00083 -0.00024 -0.00248 -0.00268 2.34041 A15 2.01727 0.00062 0.00103 0.00167 0.00270 2.01996 A16 1.92267 0.00021 -0.00075 0.00103 0.00013 1.92281 A17 1.82331 -0.00018 0.00067 -0.00073 -0.00031 1.82300 A18 1.99125 -0.00026 0.00026 0.00097 0.00091 1.99216 A19 2.18407 0.00020 -0.00070 0.00142 0.00057 2.18464 A20 2.10767 0.00007 0.00041 -0.00166 -0.00139 2.10628 A21 2.21877 -0.00082 -0.00485 -0.00817 -0.01330 2.20548 A22 2.21892 0.00017 0.00393 0.00813 0.01182 2.23074 A23 1.84327 0.00069 0.00151 0.00208 0.00329 1.84656 A24 1.84409 -0.00045 -0.00173 -0.00234 -0.00411 1.83998 A25 2.21563 0.00038 -0.00064 0.00060 -0.00006 2.21557 A26 2.22336 0.00007 0.00239 0.00185 0.00426 2.22761 A27 1.94581 0.00016 0.00095 0.00008 0.00102 1.94683 A28 2.24598 -0.00101 -0.00089 -0.00203 -0.00294 2.24303 A29 2.03097 -0.00001 -0.00231 -0.00380 -0.00615 2.02483 A30 2.00622 0.00103 0.00322 0.00591 0.00910 2.01532 A31 2.08085 -0.00011 0.00063 0.00094 0.00158 2.08243 A32 1.93091 -0.00017 -0.00084 -0.00149 -0.00234 1.92858 A33 1.91850 -0.00014 -0.00079 -0.00392 -0.00472 1.91378 A34 1.91638 0.00017 -0.00000 0.00310 0.00310 1.91948 A35 1.92121 0.00011 0.00077 0.00057 0.00133 1.92254 A36 1.91159 0.00004 0.00153 0.00175 0.00327 1.91486 A37 1.86409 0.00000 -0.00063 0.00009 -0.00054 1.86355 A38 2.00048 -0.00086 -0.00167 -0.00490 -0.00657 1.99391 A39 1.87187 0.00029 0.00245 0.00345 0.00592 1.87779 A40 1.90641 0.00025 -0.00053 -0.00043 -0.00098 1.90543 A41 1.90575 0.00029 0.00096 0.00324 0.00421 1.90996 A42 1.92136 0.00016 0.00066 -0.00066 -0.00002 1.92135 A43 1.85154 -0.00008 -0.00187 -0.00024 -0.00211 1.84942 A44 1.96297 -0.00014 0.00195 0.00079 0.00274 1.96571 A45 1.94336 -0.00014 -0.00096 -0.00263 -0.00359 1.93977 A46 1.90602 0.00001 0.00085 -0.00005 0.00080 1.90682 A47 1.88713 0.00015 0.00019 0.00106 0.00125 1.88838 A48 1.90581 0.00005 -0.00052 -0.00001 -0.00053 1.90528 A49 1.85515 0.00008 -0.00172 0.00088 -0.00085 1.85430 A50 1.96463 -0.00041 -0.00032 -0.00166 -0.00198 1.96265 A51 1.92420 0.00008 -0.00005 -0.00018 -0.00023 1.92397 A52 1.92226 0.00007 -0.00077 0.00082 0.00005 1.92231 A53 1.93351 0.00002 0.00108 -0.00080 0.00028 1.93380 A54 1.84610 0.00024 0.00082 0.00151 0.00233 1.84843 A55 1.86931 0.00003 -0.00078 0.00050 -0.00028 1.86902 A56 1.91147 0.00007 -0.00036 0.00004 -0.00032 1.91116 D1 -1.20642 0.00083 0.03676 0.03901 0.07579 -1.13064 D2 2.99265 -0.00028 0.04124 0.02851 0.06974 3.06239 D3 0.89613 -0.00031 0.03934 0.02993 0.06927 0.96540 D4 -1.00625 -0.00002 -0.03188 -0.14640 -0.17831 -1.18456 D5 2.21754 -0.00067 -0.04103 -0.18405 -0.22504 1.99250 D6 1.04758 0.00011 -0.03176 -0.14426 -0.17605 0.87153 D7 -2.01182 -0.00055 -0.04091 -0.18191 -0.22278 -2.23460 D8 3.11711 -0.00003 -0.03010 -0.14692 -0.17708 2.94004 D9 0.05772 -0.00068 -0.03925 -0.18458 -0.22381 -0.16609 D10 -3.12078 -0.00024 -0.00294 -0.02135 -0.02435 3.13805 D11 0.02353 -0.00007 -0.00034 -0.01237 -0.01273 0.01080 D12 -0.08320 0.00030 0.01768 0.02825 0.04596 -0.03724 D13 3.06112 0.00047 0.02028 0.03724 0.05758 3.11870 D14 -2.95219 -0.00025 -0.00557 0.01284 0.00728 -2.94490 D15 -0.82676 -0.00032 -0.00568 0.00996 0.00430 -0.82246 D16 1.21902 -0.00030 -0.00693 0.00958 0.00267 1.22169 D17 0.08085 0.00028 0.01619 0.06452 0.08069 0.16154 D18 2.20628 0.00022 0.01607 0.06164 0.07770 2.28398 D19 -2.03113 0.00024 0.01483 0.06127 0.07608 -1.95505 D20 -0.01358 0.00032 0.00257 0.01656 0.01910 0.00552 D21 -3.13405 0.00001 0.00015 0.00165 0.00185 -3.13220 D22 3.12526 0.00014 -0.00006 0.00747 0.00732 3.13258 D23 0.00479 -0.00017 -0.00248 -0.00744 -0.00993 -0.00513 D24 3.13363 -0.00002 -0.00057 -0.00168 -0.00220 3.13143 D25 -0.00544 0.00014 0.00187 0.00666 0.00848 0.00305 D26 -3.13303 0.00020 -0.00909 0.01770 0.00866 -3.12437 D27 -0.01174 0.00051 -0.00675 0.03203 0.02524 0.01350 D28 3.12636 0.00015 0.00489 0.00708 0.01197 3.13833 D29 -0.00006 -0.00003 0.00393 -0.00010 0.00393 0.00387 D30 0.00089 -0.00008 0.00305 -0.00425 -0.00119 -0.00030 D31 -3.12554 -0.00025 0.00208 -0.01143 -0.00923 -3.13476 D32 0.01870 -0.00078 0.00809 -0.04911 -0.04096 -0.02226 D33 3.13916 -0.00022 0.00528 -0.00985 -0.00433 3.13483 D34 -3.09223 0.00021 -0.01423 0.01625 0.00247 -3.08976 D35 -0.01865 0.00074 -0.00644 0.04776 0.04137 0.02272 D36 0.06947 -0.00033 -0.01155 -0.02115 -0.03236 0.03711 D37 -3.14013 0.00020 -0.00375 0.01036 0.00653 -3.13360 D38 3.08322 0.00012 0.00886 0.00715 0.01650 3.09972 D39 -0.07363 0.00030 0.00978 0.01436 0.02456 -0.04907 D40 0.00965 -0.00036 0.00167 -0.02352 -0.02184 -0.01219 D41 3.13598 -0.00019 0.00260 -0.01631 -0.01378 3.12220 D42 -0.00373 0.00023 -0.00417 0.00783 0.00358 -0.00015 D43 -3.12694 0.00003 -0.00529 -0.00084 -0.00612 -3.13306 D44 0.00325 -0.00029 0.00343 -0.00926 -0.00581 -0.00256 D45 3.13898 0.00020 -0.00310 0.00706 0.00399 -3.14022 D46 0.00129 0.00011 -0.00257 0.00232 -0.00021 0.00109 D47 -3.13451 -0.00037 0.00384 -0.01378 -0.00991 3.13876 D48 1.17709 -0.00020 0.00585 -0.00215 0.00371 1.18080 D49 -2.98737 -0.00017 0.00779 0.00133 0.00912 -2.97825 D50 -0.98801 0.00002 0.00662 0.00265 0.00926 -0.97875 D51 -0.94674 0.00001 0.00689 0.00338 0.01029 -0.93646 D52 1.17198 0.00005 0.00883 0.00687 0.01569 1.18767 D53 -3.11184 0.00023 0.00766 0.00818 0.01584 -3.09601 D54 -2.99127 -0.00007 0.00631 0.00190 0.00822 -2.98306 D55 -0.87255 -0.00004 0.00824 0.00538 0.01362 -0.85893 D56 1.12681 0.00014 0.00707 0.00670 0.01377 1.14058 D57 3.10220 0.00004 -0.00301 -0.00428 -0.00729 3.09491 D58 -1.05973 0.00003 -0.00207 -0.00424 -0.00632 -1.06605 D59 0.98355 0.00006 -0.00423 -0.00476 -0.00899 0.97457 D60 1.00214 0.00002 -0.00576 -0.00782 -0.01357 0.98857 D61 3.12340 0.00001 -0.00482 -0.00778 -0.01260 3.11080 D62 -1.11650 0.00004 -0.00697 -0.00829 -0.01527 -1.13177 D63 -1.02386 -0.00014 -0.00443 -0.00902 -0.01344 -1.03730 D64 1.09739 -0.00015 -0.00349 -0.00898 -0.01248 1.08492 D65 3.14068 -0.00012 -0.00564 -0.00950 -0.01514 3.12554 D66 3.09978 0.00005 -0.00320 -0.00449 -0.00769 3.09209 D67 -1.01480 -0.00017 -0.00205 -0.00688 -0.00894 -1.02374 D68 1.04432 -0.00004 -0.00351 -0.00588 -0.00939 1.03493 D69 0.94679 0.00021 -0.00340 -0.00244 -0.00585 0.94095 D70 3.11539 -0.00000 -0.00226 -0.00483 -0.00709 3.10830 D71 -1.10867 0.00012 -0.00372 -0.00383 -0.00755 -1.11622 D72 -1.06463 0.00000 -0.00119 -0.00404 -0.00524 -1.06987 D73 1.10397 -0.00021 -0.00005 -0.00643 -0.00648 1.09748 D74 -3.12010 -0.00009 -0.00151 -0.00543 -0.00694 -3.12704 D75 1.16273 -0.00016 -0.00430 -0.00340 -0.00770 1.15503 D76 -1.00072 0.00002 -0.00482 -0.00133 -0.00616 -1.00688 D77 -3.02053 -0.00016 -0.00490 -0.00236 -0.00727 -3.02780 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.453744 0.001800 NO RMS Displacement 0.077483 0.001200 NO Predicted change in Energy=-5.701364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.882785 -5.247671 1.208939 2 8 0 6.978988 -5.950878 2.399064 3 7 0 2.822627 -0.787155 0.933327 4 6 0 4.049553 -1.323600 1.004579 5 6 0 4.338149 -2.697100 1.050664 6 7 0 3.562591 -3.847967 1.035146 7 6 0 4.407582 -4.803290 1.122831 8 7 0 5.716111 -4.392627 1.170114 9 6 0 5.679038 -3.026661 1.134219 10 7 0 6.703653 -2.188277 1.178646 11 6 0 6.304838 -0.934722 1.133032 12 7 0 5.073926 -0.466507 1.050562 13 1 0 6.815195 -5.987071 0.425912 14 1 0 2.813952 0.207397 0.912751 15 6 0 1.562255 -1.503717 0.846605 16 1 0 4.160544 -5.845606 1.145480 17 1 0 7.081005 -0.191629 1.163419 18 1 0 7.735123 -4.608286 1.033219 19 1 0 7.111666 -5.342185 3.115416 20 6 0 0.424305 -0.544637 0.505400 21 6 0 0.503188 0.047875 -0.902485 22 6 0 -0.683197 0.947721 -1.227254 23 8 0 -0.575799 1.538847 -2.493505 24 1 0 1.635092 -2.278700 0.094296 25 1 0 1.352682 -1.999815 1.787595 26 1 0 -0.509640 -1.090174 0.616474 27 1 0 0.394935 0.253651 1.246168 28 1 0 1.413260 0.625931 -1.033777 29 1 0 0.548352 -0.761528 -1.631034 30 1 0 -1.614970 0.389641 -1.138523 31 1 0 -0.734375 1.767077 -0.520452 32 1 0 -0.628414 0.868661 -3.160829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385696 0.000000 3 N 6.037967 6.788797 0.000000 4 C 4.844306 5.651362 1.340968 0.000000 5 C 3.606333 4.402191 2.440996 1.404249 0.000000 6 N 3.607363 4.237250 3.150631 2.571088 1.387885 7 C 2.516251 3.091579 4.321728 3.500059 2.108569 8 N 1.446975 2.352302 4.629011 3.496247 2.188118 9 C 2.527346 3.441040 3.635220 2.360602 1.383320 10 N 3.064783 3.965148 4.133484 2.796822 2.422992 11 C 4.352162 5.217197 3.491053 2.292168 2.642088 12 N 5.114351 5.960374 2.277039 1.336436 2.348811 13 H 1.079080 1.980270 6.575500 5.452669 4.165331 14 H 6.811821 7.581624 0.994803 1.969542 3.283033 15 C 6.515867 7.178327 1.452418 2.498810 3.028431 16 H 2.787858 3.086452 5.236692 4.525562 3.154936 17 H 5.060131 5.891195 4.305969 3.239797 3.716633 18 H 1.079894 2.059084 6.224439 4.936944 3.897739 19 H 1.922492 0.949353 6.626135 5.475509 4.353398 20 C 8.020316 8.705015 2.448241 3.741442 4.499843 21 C 8.555710 9.424503 3.073643 4.253768 5.104567 22 C 10.077798 10.929316 4.468636 5.704288 6.609655 23 O 10.742225 11.709314 5.357496 6.467153 7.392649 24 H 6.131517 6.881429 2.083007 2.751445 2.897622 25 H 6.439367 6.902182 2.088314 2.888511 3.153139 26 H 8.501985 9.104045 3.360985 4.581632 5.125601 27 H 8.506358 9.120039 2.659856 3.987771 4.928903 28 H 8.333347 9.274489 2.802254 3.860778 4.893097 29 H 8.265348 9.193701 3.427672 4.418234 5.029960 30 H 10.464306 11.250459 5.036832 6.294037 7.054086 31 H 10.498505 11.295414 4.614092 5.896098 6.937419 32 H 10.626501 11.631471 5.604778 6.636265 7.424155 6 7 8 9 10 6 N 0.000000 7 C 1.278414 0.000000 8 N 2.225426 1.372271 0.000000 9 C 2.272379 2.184752 1.366940 0.000000 10 N 3.555480 3.480424 2.415465 1.324650 0.000000 11 C 4.002061 4.308770 3.507860 2.183537 1.316258 12 N 3.703868 4.388271 3.980090 2.632023 2.374218 13 H 3.940352 2.771936 2.074627 3.249090 3.874260 14 H 4.125702 5.262203 5.445088 4.326303 4.575995 15 C 3.087458 4.365704 5.070008 4.398862 5.197389 16 H 2.088129 1.071430 2.128743 3.201937 4.454723 17 H 5.075874 5.330690 4.417167 3.162874 2.032051 18 H 4.241240 3.334454 2.035107 2.596002 2.634677 19 H 4.376774 3.401893 2.575545 3.367376 3.723532 20 C 4.587097 5.863774 6.576632 5.845346 6.525720 21 C 5.319017 6.548283 7.154600 6.355340 6.912109 22 C 6.792922 8.032002 8.672822 7.864496 8.377851 23 O 7.654763 8.839382 9.391093 8.551445 8.964740 24 H 2.657639 3.888205 4.720253 4.241978 5.184043 25 H 2.977505 4.199262 5.014613 4.494292 5.388805 26 H 4.935967 6.182452 7.069137 6.505211 7.318023 27 H 5.186698 6.456718 7.064602 6.220508 6.765168 28 H 5.377343 6.564553 6.968327 6.019841 6.387710 29 H 5.071514 6.230030 6.909200 6.253110 6.915031 30 H 7.034862 8.267490 9.052328 8.368932 9.011904 31 H 7.239649 8.503519 9.077926 8.176168 8.593953 32 H 7.577421 8.711030 9.310813 8.567667 9.051802 11 12 13 14 15 11 C 0.000000 12 N 1.319534 0.000000 13 H 5.127058 5.822271 0.000000 14 H 3.679571 2.362334 7.390426 0.000000 15 C 4.785174 3.667320 6.918875 2.121092 0.000000 16 H 5.358631 5.456920 2.754081 6.205346 5.068770 17 H 1.074963 2.028956 5.848224 4.292994 5.681421 18 H 3.943444 4.923069 1.765259 6.886454 6.912126 19 H 4.899648 5.673469 2.781584 7.356626 7.118800 20 C 5.926783 4.682123 8.394634 2.538090 1.526822 21 C 6.226392 4.997061 8.833270 2.942814 2.566783 22 C 7.612304 6.350822 10.346506 4.166263 3.918226 23 O 8.161707 6.964283 10.944827 4.986556 4.998480 24 H 4.969082 4.003007 6.379298 2.870585 1.082531 25 H 5.107516 4.091687 6.898655 2.787911 1.084203 26 H 6.835796 5.635033 8.813009 3.580186 2.125259 27 H 6.029260 4.738126 8.991061 2.442324 2.147237 28 H 5.572991 4.351822 8.662759 2.434354 2.844896 29 H 6.388050 5.268663 8.414907 3.541553 2.778046 30 H 8.344893 7.089880 10.685392 4.884289 4.197653 31 H 7.719083 6.418204 10.863629 4.132468 4.223914 32 H 8.352210 7.213540 10.736531 5.374124 5.146527 16 17 18 19 20 16 H 0.000000 17 H 6.363715 0.000000 18 H 3.784334 4.466731 0.000000 19 H 3.583742 5.508127 2.294091 0.000000 20 C 6.516859 6.698451 8.380925 8.634203 0.000000 21 C 7.232118 6.898767 8.816330 9.426996 1.529520 22 C 8.674156 8.203430 10.336686 10.917032 2.540823 23 O 9.497647 8.659924 10.922291 11.743326 3.786098 24 H 4.495076 5.929321 6.596887 6.964551 2.154527 25 H 4.804841 6.039272 6.936047 6.789730 2.150222 26 H 6.686150 7.663186 8.973679 9.077919 1.087291 27 H 7.168743 6.701391 8.806937 8.939907 1.089433 28 H 7.360537 6.133466 8.463773 9.236127 2.171940 29 H 6.826771 7.128065 8.575866 9.305284 2.150995 30 H 8.800655 9.014254 10.822198 11.274041 2.781007 31 H 9.202635 8.231167 10.714082 11.194709 2.781894 32 H 9.303752 8.902723 10.841391 11.742006 4.067784 21 22 23 24 25 21 C 0.000000 22 C 1.524043 0.000000 23 O 2.432808 1.401554 0.000000 24 H 2.772676 4.186974 5.114530 0.000000 25 H 3.485858 4.682103 5.879540 1.739193 0.000000 26 H 2.151328 2.753628 4.072848 2.507018 2.380592 27 H 2.161196 2.786022 4.071757 3.045916 2.507695 28 H 1.086101 2.129816 2.630699 3.123882 3.854653 29 H 1.089935 2.145060 2.701721 2.541571 3.723886 30 H 2.158497 1.089737 2.058282 4.382099 4.804022 31 H 2.152479 1.083297 1.992529 4.728700 4.885936 32 H 2.656000 1.935966 0.947227 5.062133 6.053083 26 27 28 29 30 26 H 0.000000 27 H 1.737998 0.000000 28 H 3.060373 2.524623 0.000000 29 H 2.505723 3.054900 1.740639 0.000000 30 H 2.547866 3.121692 3.039240 2.499543 0.000000 31 H 3.083340 2.585874 2.485569 3.045098 1.747795 32 H 4.256661 4.565863 2.958328 2.526375 2.300538 31 32 31 H 0.000000 32 H 2.791052 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.517584 -0.526479 -0.809904 2 8 0 5.367470 -1.007928 0.172977 3 7 0 -1.230437 0.488533 0.735103 4 6 0 0.025274 0.821323 0.402483 5 6 0 1.063714 -0.083284 0.128176 6 7 0 1.155899 -1.467796 0.098977 7 6 0 2.377338 -1.699980 -0.198548 8 7 0 3.129372 -0.570686 -0.404136 9 6 0 2.286715 0.482841 -0.183828 10 7 0 2.573669 1.774591 -0.244954 11 6 0 1.523482 2.516845 0.035582 12 7 0 0.301512 2.127690 0.346258 13 1 0 4.662669 -1.159910 -1.671373 14 1 0 -1.828562 1.266934 0.896261 15 6 0 -1.778460 -0.852718 0.836278 16 1 0 2.812838 -2.673329 -0.302924 17 1 0 1.676293 3.580467 0.005562 18 1 0 4.725395 0.499887 -1.073644 19 1 0 5.327628 -0.438252 0.931366 20 6 0 -3.298895 -0.800721 0.965740 21 6 0 -4.019208 -0.301316 -0.287725 22 6 0 -5.536000 -0.325621 -0.141247 23 8 0 -6.190836 0.191862 -1.267194 24 1 0 -1.497945 -1.427450 -0.037145 25 1 0 -1.355503 -1.361893 1.694966 26 1 0 -3.642785 -1.804059 1.205018 27 1 0 -3.564126 -0.181009 1.821586 28 1 0 -3.718506 0.712736 -0.534493 29 1 0 -3.731878 -0.919933 -1.137850 30 1 0 -5.877717 -1.337767 0.073968 31 1 0 -5.840341 0.296891 0.691452 32 1 0 -6.039890 -0.376465 -2.009796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1748858 0.1784454 0.1639598 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1186.4361162889 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.53D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999885 0.015087 0.000336 0.001710 Ang= 1.74 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) = -809.386139250 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0013 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 -0.000400606 0.002594154 0.002281152 2 8 0.000083374 0.000857108 0.000354633 3 7 0.000822071 -0.001074836 -0.002604413 4 6 -0.000676317 0.001113743 0.001851209 5 6 0.000789918 -0.001300706 -0.001145413 6 7 0.000242571 0.000047657 0.003497907 7 6 -0.001739013 0.001178581 -0.003928875 8 7 0.001022000 -0.000953115 -0.000967434 9 6 -0.002469735 -0.001617615 0.000013261 10 7 0.001260824 0.000313343 0.000193835 11 6 0.000512105 -0.001030923 -0.000856642 12 7 -0.000723767 0.000095615 -0.000047233 13 1 -0.000264256 0.000291949 -0.000048304 14 1 0.000290278 0.000462221 0.000869191 15 6 -0.000026478 -0.000293035 -0.000046038 16 1 -0.000009593 0.000130822 0.000073036 17 1 0.000007209 0.000342900 0.000235710 18 1 0.000626848 -0.000532409 -0.000016991 19 1 0.000540027 -0.000768310 -0.000343164 20 6 -0.000270608 -0.000184678 0.001115952 21 6 0.001041110 0.000112049 -0.001331152 22 6 -0.000358626 -0.000039812 0.000940523 23 8 -0.000307960 0.000043838 -0.000322001 24 1 -0.000116352 0.000328122 0.000151849 25 1 -0.000131277 0.000039973 0.000399206 26 1 0.000350530 -0.000253789 -0.000188790 27 1 0.000095809 -0.000120425 -0.000368585 28 1 -0.000406876 -0.000087356 0.000253224 29 1 -0.000209000 0.000068947 0.000401398 30 1 0.000214280 0.000155340 -0.000229978 31 1 0.000064040 -0.000006530 -0.000289279 32 1 0.000147471 0.000087178 0.000102209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003928875 RMS 0.000959647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002450033 RMS 0.000524589 Search for a local minimum. Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -4.13D-04 DEPred=-5.70D-04 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 5.0454D+00 1.6358D+00 Trust test= 7.25D-01 RLast= 5.45D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00241 0.00259 0.00318 0.00502 Eigenvalues --- 0.00829 0.01031 0.01324 0.01409 0.01529 Eigenvalues --- 0.01803 0.02063 0.02181 0.02213 0.02339 Eigenvalues --- 0.02725 0.03110 0.03330 0.03460 0.04354 Eigenvalues --- 0.04709 0.04763 0.04801 0.05025 0.05446 Eigenvalues --- 0.05738 0.06012 0.06743 0.07818 0.08326 Eigenvalues --- 0.08572 0.09209 0.11676 0.11880 0.12208 Eigenvalues --- 0.12419 0.12695 0.13994 0.14491 0.15958 Eigenvalues --- 0.15993 0.16066 0.16307 0.16350 0.21319 Eigenvalues --- 0.21863 0.21943 0.22067 0.22164 0.23339 Eigenvalues --- 0.23641 0.24998 0.25453 0.25733 0.26467 Eigenvalues --- 0.27111 0.28179 0.28541 0.29117 0.30023 Eigenvalues --- 0.33664 0.33700 0.33724 0.33741 0.33784 Eigenvalues --- 0.33836 0.33893 0.33904 0.34019 0.34619 Eigenvalues --- 0.37164 0.37638 0.38255 0.38367 0.38823 Eigenvalues --- 0.39961 0.40492 0.40770 0.41457 0.42830 Eigenvalues --- 0.44688 0.49439 0.49461 0.49741 0.50946 Eigenvalues --- 0.53936 0.61993 0.65645 0.69776 0.71446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-4.64598704D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61681 -0.61681 Iteration 1 RMS(Cart)= 0.04803897 RMS(Int)= 0.00195984 Iteration 2 RMS(Cart)= 0.00248570 RMS(Int)= 0.00015944 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00015939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61859 0.00001 0.00418 -0.00045 0.00373 2.62232 R2 2.73439 -0.00091 -0.00147 -0.00234 -0.00381 2.73058 R3 2.03917 -0.00015 0.00080 -0.00060 0.00020 2.03937 R4 2.04070 0.00018 -0.00027 0.00041 0.00014 2.04084 R5 1.79402 -0.00068 0.00118 -0.00126 -0.00008 1.79394 R6 2.53406 -0.00134 0.00067 -0.00299 -0.00232 2.53174 R7 1.87991 0.00044 -0.00083 0.00127 0.00044 1.88034 R8 2.74467 -0.00004 -0.00004 0.00008 0.00004 2.74471 R9 2.65365 0.00008 -0.00702 0.00304 -0.00398 2.64966 R10 2.52550 -0.00034 0.00788 -0.00425 0.00363 2.52913 R11 2.62272 -0.00060 0.00336 -0.00265 0.00066 2.62339 R12 2.61410 -0.00115 0.00491 -0.00449 0.00041 2.61451 R13 2.41585 -0.00082 -0.00111 -0.00073 -0.00185 2.41400 R14 2.59322 0.00129 0.00057 0.00287 0.00348 2.59669 R15 2.02471 -0.00012 0.00007 0.00006 0.00014 2.02485 R16 2.58314 -0.00214 0.00134 -0.00378 -0.00241 2.58074 R17 2.50323 0.00096 -0.00687 0.00509 -0.00178 2.50144 R18 2.48737 -0.00038 0.00809 -0.00420 0.00390 2.49127 R19 2.49356 0.00052 -0.00591 0.00450 -0.00140 2.49215 R20 2.03139 0.00025 -0.00122 0.00106 -0.00016 2.03122 R21 2.88528 -0.00043 0.00118 -0.00187 -0.00069 2.88458 R22 2.04569 -0.00035 -0.00006 -0.00116 -0.00123 2.04446 R23 2.04885 0.00035 0.00113 0.00104 0.00217 2.05102 R24 2.89037 0.00058 -0.00135 0.00210 0.00075 2.89112 R25 2.05468 -0.00019 0.00044 -0.00050 -0.00006 2.05462 R26 2.05873 -0.00034 0.00106 -0.00122 -0.00016 2.05857 R27 2.88002 0.00029 -0.00021 0.00099 0.00078 2.88081 R28 2.05243 -0.00042 0.00083 -0.00134 -0.00051 2.05193 R29 2.05968 -0.00033 0.00079 -0.00109 -0.00030 2.05938 R30 2.64855 0.00024 0.00008 0.00058 0.00067 2.64922 R31 2.05930 -0.00028 0.00073 -0.00098 -0.00025 2.05906 R32 2.04713 -0.00020 0.00074 -0.00062 0.00013 2.04726 R33 1.79000 -0.00014 0.00092 -0.00026 0.00066 1.79066 A1 1.95940 0.00124 0.00048 0.00949 0.00995 1.96936 A2 1.85443 -0.00000 -0.00081 -0.00313 -0.00393 1.85050 A3 1.96646 -0.00092 0.00145 -0.00238 -0.00097 1.96549 A4 1.91233 -0.00110 0.00325 -0.00929 -0.00602 1.90631 A5 1.85683 0.00081 -0.00416 0.00656 0.00238 1.85921 A6 1.91459 -0.00010 -0.00001 -0.00186 -0.00187 1.91272 A7 1.90964 0.00068 -0.00127 0.00497 0.00370 1.91334 A8 1.99218 -0.00020 0.00300 -0.00154 0.00037 1.99255 A9 2.21403 -0.00024 -0.00248 0.00034 -0.00323 2.21080 A10 2.07651 0.00046 0.00197 0.00193 0.00280 2.07931 A11 2.19083 -0.00042 0.00533 -0.00432 0.00097 2.19180 A12 2.03373 0.00021 -0.00396 0.00318 -0.00082 2.03292 A13 2.05853 0.00022 -0.00142 0.00138 -0.00007 2.05846 A14 2.34041 -0.00008 -0.00166 0.00010 -0.00151 2.33890 A15 2.01996 -0.00025 0.00166 -0.00151 0.00017 2.02014 A16 1.92281 0.00032 0.00008 0.00136 0.00131 1.92412 A17 1.82300 -0.00045 -0.00019 -0.00124 -0.00162 1.82137 A18 1.99216 0.00004 0.00056 0.00111 0.00134 1.99349 A19 2.18464 -0.00004 0.00035 -0.00105 -0.00094 2.18370 A20 2.10628 0.00003 -0.00086 0.00068 -0.00042 2.10586 A21 2.20548 0.00245 -0.00820 0.01012 0.00170 2.20717 A22 2.23074 -0.00192 0.00729 -0.00761 -0.00054 2.23019 A23 1.84656 -0.00053 0.00203 -0.00256 -0.00077 1.84579 A24 1.83998 0.00065 -0.00253 0.00258 0.00000 1.83998 A25 2.21557 0.00055 -0.00004 0.00147 0.00143 2.21699 A26 2.22761 -0.00119 0.00263 -0.00410 -0.00145 2.22616 A27 1.94683 -0.00045 0.00063 -0.00115 -0.00053 1.94630 A28 2.24303 -0.00000 -0.00181 0.00034 -0.00149 2.24155 A29 2.02483 0.00024 -0.00379 0.00314 -0.00067 2.02416 A30 2.01532 -0.00023 0.00561 -0.00344 0.00216 2.01748 A31 2.08243 -0.00006 0.00098 -0.00049 0.00050 2.08293 A32 1.92858 0.00020 -0.00144 0.00139 -0.00006 1.92852 A33 1.91378 -0.00003 -0.00291 0.00024 -0.00267 1.91112 A34 1.91948 -0.00002 0.00191 0.00003 0.00194 1.92142 A35 1.92254 -0.00013 0.00082 -0.00115 -0.00034 1.92221 A36 1.91486 -0.00016 0.00202 -0.00210 -0.00008 1.91478 A37 1.86355 0.00013 -0.00034 0.00158 0.00125 1.86479 A38 1.99391 0.00023 -0.00405 0.00159 -0.00247 1.99144 A39 1.87779 -0.00029 0.00365 -0.00348 0.00018 1.87797 A40 1.90543 0.00006 -0.00060 0.00103 0.00042 1.90585 A41 1.90996 0.00005 0.00260 -0.00057 0.00204 1.91200 A42 1.92135 -0.00023 -0.00001 -0.00139 -0.00141 1.91993 A43 1.84942 0.00018 -0.00130 0.00290 0.00159 1.85101 A44 1.96571 -0.00030 0.00169 -0.00299 -0.00130 1.96441 A45 1.93977 0.00007 -0.00221 0.00050 -0.00172 1.93806 A46 1.90682 -0.00006 0.00049 -0.00148 -0.00099 1.90583 A47 1.88838 0.00006 0.00077 0.00025 0.00102 1.88941 A48 1.90528 0.00016 -0.00033 0.00100 0.00067 1.90595 A49 1.85430 0.00010 -0.00052 0.00312 0.00259 1.85689 A50 1.96265 0.00016 -0.00122 0.00042 -0.00081 1.96184 A51 1.92397 -0.00000 -0.00014 0.00008 -0.00006 1.92391 A52 1.92231 0.00011 0.00003 0.00139 0.00142 1.92373 A53 1.93380 -0.00017 0.00017 -0.00214 -0.00197 1.93183 A54 1.84843 -0.00017 0.00144 -0.00107 0.00037 1.84881 A55 1.86902 0.00007 -0.00017 0.00137 0.00119 1.87022 A56 1.91116 0.00001 -0.00020 0.00036 0.00016 1.91132 D1 -1.13064 -0.00100 0.04675 -0.02928 0.01746 -1.11318 D2 3.06239 -0.00036 0.04302 -0.02134 0.02168 3.08408 D3 0.96540 0.00029 0.04272 -0.01563 0.02709 0.99249 D4 -1.18456 -0.00006 -0.10998 -0.01052 -0.12050 -1.30506 D5 1.99250 -0.00015 -0.13881 -0.00829 -0.14707 1.84543 D6 0.87153 -0.00001 -0.10859 -0.01460 -0.12321 0.74832 D7 -2.23460 -0.00010 -0.13741 -0.01237 -0.14977 -2.38437 D8 2.94004 -0.00025 -0.10922 -0.01801 -0.12726 2.81278 D9 -0.16609 -0.00033 -0.13805 -0.01577 -0.15382 -0.31991 D10 3.13805 -0.00016 -0.01502 -0.01383 -0.02883 3.10922 D11 0.01080 -0.00051 -0.00785 -0.03342 -0.04124 -0.03044 D12 -0.03724 0.00035 0.02835 0.01221 0.04052 0.00328 D13 3.11870 0.00001 0.03552 -0.00738 0.02811 -3.13638 D14 -2.94490 -0.00027 0.00449 -0.01188 -0.00740 -2.95230 D15 -0.82246 -0.00033 0.00265 -0.01225 -0.00961 -0.83207 D16 1.22169 -0.00019 0.00165 -0.01017 -0.00853 1.21316 D17 0.16154 0.00025 0.04977 0.01522 0.06499 0.22653 D18 2.28398 0.00019 0.04793 0.01485 0.06278 2.34677 D19 -1.95505 0.00033 0.04693 0.01692 0.06386 -1.89119 D20 0.00552 -0.00056 0.01178 -0.02835 -0.01659 -0.01107 D21 -3.13220 -0.00018 0.00114 -0.01224 -0.01108 3.13990 D22 3.13258 -0.00021 0.00452 -0.00850 -0.00402 3.12857 D23 -0.00513 0.00017 -0.00612 0.00762 0.00149 -0.00364 D24 3.13143 0.00021 -0.00136 0.01136 0.01001 3.14144 D25 0.00305 -0.00010 0.00523 -0.00664 -0.00143 0.00162 D26 -3.12437 -0.00055 0.00534 -0.01791 -0.01255 -3.13692 D27 0.01350 -0.00091 0.01557 -0.03338 -0.01784 -0.00434 D28 3.13833 -0.00016 0.00738 -0.00785 -0.00047 3.13785 D29 0.00387 0.00001 0.00242 -0.00079 0.00168 0.00555 D30 -0.00030 0.00013 -0.00073 0.00449 0.00376 0.00345 D31 -3.13476 0.00030 -0.00569 0.01154 0.00591 -3.12885 D32 -0.02226 0.00140 -0.02526 0.05112 0.02588 0.00362 D33 3.13483 -0.00008 -0.00267 -0.00449 -0.00705 3.12777 D34 -3.08976 -0.00139 0.00152 -0.04784 -0.04611 -3.13587 D35 0.02272 -0.00136 0.02552 -0.04983 -0.02430 -0.00158 D36 0.03711 0.00001 -0.01996 0.00500 -0.01481 0.02230 D37 -3.13360 0.00004 0.00403 0.00301 0.00700 -3.12660 D38 3.09972 0.00080 0.01018 0.02280 0.03320 3.13292 D39 -0.04907 0.00064 0.01515 0.01571 0.03104 -0.01803 D40 -0.01219 0.00067 -0.01347 0.02442 0.01095 -0.00124 D41 3.12220 0.00051 -0.00850 0.01733 0.00880 3.13100 D42 -0.00015 -0.00023 0.00221 -0.00661 -0.00444 -0.00458 D43 -3.13306 -0.00003 -0.00377 0.00194 -0.00183 -3.13488 D44 -0.00256 0.00032 -0.00358 0.00823 0.00466 0.00210 D45 -3.14022 -0.00014 0.00246 -0.00256 -0.00011 -3.14033 D46 0.00109 -0.00017 -0.00013 -0.00183 -0.00194 -0.00086 D47 3.13876 0.00030 -0.00611 0.00892 0.00280 3.14157 D48 1.18080 -0.00008 0.00229 -0.01583 -0.01354 1.16726 D49 -2.97825 -0.00007 0.00562 -0.01804 -0.01242 -2.99067 D50 -0.97875 0.00002 0.00571 -0.01595 -0.01025 -0.98899 D51 -0.93646 -0.00008 0.00634 -0.01629 -0.00994 -0.94640 D52 1.18767 -0.00008 0.00968 -0.01850 -0.00882 1.17886 D53 -3.09601 0.00001 0.00977 -0.01641 -0.00664 -3.10265 D54 -2.98306 -0.00007 0.00507 -0.01628 -0.01121 -2.99427 D55 -0.85893 -0.00007 0.00840 -0.01849 -0.01009 -0.86902 D56 1.14058 0.00002 0.00849 -0.01640 -0.00791 1.13266 D57 3.09491 -0.00006 -0.00449 0.00464 0.00015 3.09506 D58 -1.06605 -0.00014 -0.00390 0.00320 -0.00070 -1.06675 D59 0.97457 -0.00002 -0.00554 0.00640 0.00086 0.97542 D60 0.98857 0.00013 -0.00837 0.00846 0.00010 0.98867 D61 3.11080 0.00004 -0.00777 0.00703 -0.00075 3.11005 D62 -1.13177 0.00016 -0.00942 0.01022 0.00081 -1.13096 D63 -1.03730 0.00001 -0.00829 0.00609 -0.00220 -1.03950 D64 1.08492 -0.00007 -0.00769 0.00465 -0.00304 1.08187 D65 3.12554 0.00005 -0.00934 0.00785 -0.00149 3.12405 D66 3.09209 0.00006 -0.00474 0.00448 -0.00027 3.09183 D67 -1.02374 -0.00005 -0.00551 0.00205 -0.00346 -1.02720 D68 1.03493 0.00010 -0.00579 0.00463 -0.00117 1.03376 D69 0.94095 0.00013 -0.00361 0.00566 0.00205 0.94300 D70 3.10830 0.00002 -0.00437 0.00323 -0.00114 3.10716 D71 -1.11622 0.00017 -0.00466 0.00581 0.00115 -1.11507 D72 -1.06987 -0.00010 -0.00323 0.00131 -0.00192 -1.07179 D73 1.09748 -0.00022 -0.00400 -0.00111 -0.00511 1.09237 D74 -3.12704 -0.00007 -0.00428 0.00146 -0.00282 -3.12986 D75 1.15503 -0.00013 -0.00475 -0.00324 -0.00799 1.14704 D76 -1.00688 -0.00011 -0.00380 -0.00204 -0.00584 -1.01272 D77 -3.02780 -0.00000 -0.00448 -0.00199 -0.00647 -3.03427 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.316052 0.001800 NO RMS Displacement 0.048008 0.001200 NO Predicted change in Energy=-2.561887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.863801 -5.258598 1.205701 2 8 0 7.026062 -5.846904 2.451973 3 7 0 2.822295 -0.787624 0.933484 4 6 0 4.045068 -1.329096 1.014352 5 6 0 4.329463 -2.701883 1.038366 6 7 0 3.548833 -3.849332 1.004048 7 6 0 4.391611 -4.807621 1.061009 8 7 0 5.702251 -4.401869 1.136952 9 6 0 5.669165 -3.036667 1.123780 10 7 0 6.696134 -2.204127 1.190208 11 6 0 6.301736 -0.946535 1.160446 12 7 0 5.073004 -0.474493 1.079182 13 1 0 6.747740 -6.071440 0.505372 14 1 0 2.814841 0.207075 0.958293 15 6 0 1.560225 -1.502633 0.859168 16 1 0 4.140887 -5.849351 1.068219 17 1 0 7.080753 -0.207547 1.209320 18 1 0 7.710248 -4.652045 0.919430 19 1 0 7.184139 -5.174937 3.103634 20 6 0 0.423301 -0.545374 0.511135 21 6 0 0.511916 0.043769 -0.898014 22 6 0 -0.673309 0.942651 -1.231513 23 8 0 -0.557579 1.531380 -2.498537 24 1 0 1.630933 -2.283523 0.113728 25 1 0 1.351472 -1.989892 1.806262 26 1 0 -0.510763 -1.091249 0.619173 27 1 0 0.391121 0.255721 1.248626 28 1 0 1.422711 0.621705 -1.022406 29 1 0 0.561346 -0.768056 -1.623346 30 1 0 -1.604907 0.383343 -1.150626 31 1 0 -0.730994 1.763224 -0.526524 32 1 0 -0.598503 0.858925 -3.164894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387670 0.000000 3 N 6.033032 6.750836 0.000000 4 C 4.839717 5.600328 1.339741 0.000000 5 C 3.603840 4.377338 2.438636 1.402142 0.000000 6 N 3.607729 4.263555 3.147522 2.568647 1.388237 7 C 2.517149 3.155190 4.317336 3.496056 2.106776 8 N 1.444959 2.360059 4.625832 3.493311 2.187286 9 C 2.524053 3.391563 3.633053 2.359124 1.383538 10 N 3.059109 3.869203 4.132677 2.797277 2.423211 11 C 4.348775 5.119209 3.490455 2.293523 2.643106 12 N 5.109855 5.878928 2.277053 1.338358 2.348571 13 H 1.079186 1.979176 6.596295 5.482091 4.181634 14 H 6.806531 7.524368 0.995036 1.968863 3.280629 15 C 6.508093 7.161361 1.452440 2.495725 3.023077 16 H 2.789651 3.199846 5.232392 4.521592 3.153254 17 H 5.055709 5.774905 4.306627 3.242109 3.717598 18 H 1.079967 2.060215 6.231054 4.948186 3.904738 19 H 1.926595 0.949310 6.556200 5.386034 4.304707 20 C 8.011052 8.687320 2.447905 3.739605 4.492951 21 C 8.537398 9.399816 3.063242 4.245594 5.085454 22 C 10.059996 10.906257 4.460976 5.698054 6.592625 23 O 10.719238 11.681534 5.346036 6.458101 7.369761 24 H 6.117711 6.875499 2.080639 2.747745 2.883062 25 H 6.436683 6.891622 2.090577 2.884308 3.156743 26 H 8.490878 9.098304 3.361585 4.579119 5.118364 27 H 8.503243 9.094642 2.664299 3.989719 4.929723 28 H 8.315520 9.236436 2.787570 3.851073 4.872599 29 H 8.239503 9.175809 3.413159 4.405512 5.002310 30 H 10.445228 11.237808 5.031381 6.288227 7.037546 31 H 10.487492 11.267537 4.611324 5.894701 6.927790 32 H 10.593024 11.603936 5.586562 6.619387 7.391319 6 7 8 9 10 6 N 0.000000 7 C 1.277434 0.000000 8 N 2.227144 1.374110 0.000000 9 C 2.273889 2.184574 1.365667 0.000000 10 N 3.556243 3.479325 2.412615 1.323707 0.000000 11 C 4.003644 4.308880 3.507031 2.184065 1.318322 12 N 3.703819 4.386413 3.977885 2.630994 2.374555 13 H 3.926761 2.730809 2.068673 3.279573 3.927820 14 H 4.122532 5.257749 5.441638 4.323934 4.575163 15 C 3.079375 4.356654 5.063508 4.393935 5.194155 16 H 2.086797 1.071502 2.130208 3.201549 4.453295 17 H 5.077322 5.330493 4.415636 3.162881 2.033379 18 H 4.238972 3.325297 2.035179 2.610981 2.663466 19 H 4.402379 3.479289 2.580981 3.284383 3.567221 20 C 4.574719 5.849496 6.567460 5.839603 6.523883 21 C 5.291214 6.513508 7.130524 6.338293 6.903497 22 C 6.766633 7.998419 8.649930 7.849162 8.371119 23 O 7.621206 8.794759 9.359792 8.529981 8.954173 24 H 2.631115 3.858724 4.702128 4.230218 5.178936 25 H 2.988220 4.211585 5.019451 4.494885 5.384314 26 H 4.922953 6.167650 7.059026 6.498522 7.314639 27 H 5.184827 6.455738 7.064965 6.221989 6.768121 28 H 5.349494 6.529362 6.943601 6.001847 6.378870 29 H 5.032151 6.180192 6.874064 6.227609 6.900291 30 H 7.008509 8.233812 9.029166 8.353533 9.004543 31 H 7.222212 8.481588 9.064335 8.168505 8.593560 32 H 7.533137 8.652701 9.267219 8.535339 9.031109 11 12 13 14 15 11 C 0.000000 12 N 1.318791 0.000000 13 H 5.185816 5.870248 0.000000 14 H 3.678331 2.361874 7.422437 0.000000 15 C 4.783507 3.666755 6.921668 2.122966 0.000000 16 H 5.358673 5.455095 2.676155 6.200869 5.059395 17 H 1.074877 2.029594 5.915377 4.293359 5.681204 18 H 3.971498 4.942926 1.764241 6.897649 6.909791 19 H 4.736454 5.536197 2.783007 7.256673 7.081798 20 C 5.927777 4.684809 8.398570 2.546683 1.526456 21 C 6.224145 4.998142 8.845947 2.962433 2.564761 22 C 7.611948 6.353560 10.357906 4.183720 3.916508 23 O 8.159561 6.966137 10.963304 5.007662 4.996450 24 H 4.969865 4.006562 6.378355 2.884095 1.081882 25 H 5.100077 4.083488 6.889925 2.772573 1.085351 26 H 6.835500 5.636528 8.803472 3.586124 2.125047 27 H 6.032294 4.741513 8.999556 2.441532 2.147159 28 H 5.570377 4.352351 8.688396 2.456239 2.841134 29 H 6.382275 5.267342 8.421923 3.562861 2.774930 30 H 8.344138 7.092420 10.685189 4.900284 4.196932 31 H 7.723208 6.424333 10.880176 4.147194 4.223227 32 H 8.341556 7.208063 10.745608 5.392262 5.141024 16 17 18 19 20 16 H 0.000000 17 H 6.363386 0.000000 18 H 3.767760 4.498207 0.000000 19 H 3.722786 5.317338 2.306719 0.000000 20 C 6.500998 6.702482 8.374428 8.594350 0.000000 21 C 7.194746 6.903161 8.784632 9.368386 1.529916 22 C 8.636929 8.210122 10.305882 10.860842 2.540392 23 O 9.448414 8.666960 10.875395 11.674469 3.785916 24 H 4.463861 5.933847 6.573973 6.938149 2.153479 25 H 4.818814 6.029739 6.950364 6.771092 2.150695 26 H 6.669260 7.665528 8.964064 9.058729 1.087257 27 H 7.166952 6.705769 8.818398 8.892592 1.089350 28 H 7.323508 6.138542 8.433047 9.155289 2.170862 29 H 6.773271 7.130276 8.523959 9.253450 2.150501 30 H 8.762642 9.019933 10.789457 11.235682 2.781653 31 H 9.177675 8.241388 10.700514 11.133977 2.781861 32 H 9.240240 8.901802 10.774406 11.673537 4.065627 21 22 23 24 25 21 C 0.000000 22 C 1.524457 0.000000 23 O 2.432793 1.401908 0.000000 24 H 2.773466 4.186574 5.115369 0.000000 25 H 3.486222 4.682694 5.880062 1.740399 0.000000 26 H 2.153136 2.754671 4.074371 2.502769 2.384252 27 H 2.160458 2.784955 4.070451 3.045142 2.505197 28 H 1.085832 2.130736 2.632114 3.126421 3.850569 29 H 1.089775 2.145793 2.702843 2.541276 3.725506 30 H 2.158718 1.089607 2.057122 4.379661 4.807870 31 H 2.153916 1.083364 1.993154 4.729141 4.885123 32 H 2.652593 1.936638 0.947576 5.059123 6.052318 26 27 28 29 30 26 H 0.000000 27 H 1.738947 0.000000 28 H 3.060608 2.521054 0.000000 29 H 2.506545 3.053739 1.741986 0.000000 30 H 2.550248 3.123593 3.039693 2.498367 0.000000 31 H 3.083689 2.585123 2.487450 3.046398 1.748514 32 H 4.257939 4.563154 2.954967 2.523626 2.301370 31 32 31 H 0.000000 32 H 2.792187 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.507238 -0.575224 -0.804659 2 8 0 5.355902 -0.909564 0.241101 3 7 0 -1.227595 0.502866 0.727297 4 6 0 0.031613 0.819932 0.397495 5 6 0 1.056801 -0.094898 0.118071 6 7 0 1.133274 -1.480857 0.096397 7 6 0 2.344433 -1.726246 -0.227199 8 7 0 3.112906 -0.604711 -0.426668 9 6 0 2.283969 0.457359 -0.203252 10 7 0 2.586651 1.744406 -0.267251 11 6 0 1.544709 2.500779 0.015996 12 7 0 0.321599 2.125019 0.335400 13 1 0 4.681796 -1.309196 -1.576318 14 1 0 -1.808525 1.287758 0.918504 15 6 0 -1.777900 -0.834294 0.864230 16 1 0 2.769113 -2.704722 -0.328938 17 1 0 1.710870 3.562250 -0.016095 18 1 0 4.698809 0.413290 -1.195134 19 1 0 5.280493 -0.263031 0.932114 20 6 0 -3.298327 -0.776561 0.986868 21 6 0 -4.009273 -0.293222 -0.278668 22 6 0 -5.527255 -0.310790 -0.139420 23 8 0 -6.174039 0.192534 -1.276822 24 1 0 -1.495826 -1.430457 0.006622 25 1 0 -1.358463 -1.322351 1.738221 26 1 0 -3.645827 -1.775066 1.240556 27 1 0 -3.565783 -0.141137 1.830305 28 1 0 -3.703028 0.716106 -0.536551 29 1 0 -3.718861 -0.926328 -1.116789 30 1 0 -5.873361 -1.319174 0.085558 31 1 0 -5.835223 0.323684 0.682939 32 1 0 -6.014984 -0.383471 -2.012227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1792027 0.1790939 0.1648363 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1187.3886879896 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.50D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 0.006674 0.000079 0.001075 Ang= 0.77 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) = -809.386452865 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0013 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 0.000650167 0.001231256 0.001998609 2 8 -0.000745218 0.001796183 -0.000811094 3 7 -0.000003496 -0.001052295 -0.001794558 4 6 0.001130424 0.002865877 0.000540365 5 6 0.000566741 -0.001633788 0.000190148 6 7 0.001082034 0.000300962 -0.000566168 7 6 -0.000664862 0.000760426 0.002131720 8 7 -0.000889433 -0.003003837 -0.003188414 9 6 -0.002741915 -0.001193195 0.000794290 10 7 0.001268604 0.002034480 0.000047123 11 6 0.000426128 -0.002796859 -0.000076899 12 7 -0.001276973 -0.000306225 0.000048649 13 1 -0.000289315 0.000681088 -0.000216483 14 1 0.000026122 0.000291196 0.000645266 15 6 -0.000348443 0.000048839 0.000703058 16 1 0.000104740 0.000011409 -0.000526036 17 1 -0.000063579 0.000439390 0.000063789 18 1 0.000780864 -0.000536294 0.000752927 19 1 0.000827927 -0.000397270 -0.000623230 20 6 0.000190066 0.000041054 0.000674549 21 6 0.000289249 0.000261977 -0.000577867 22 6 -0.000155458 -0.000387683 0.000175187 23 8 -0.000244251 0.000003040 -0.000450636 24 1 -0.000015797 0.000205585 0.000171800 25 1 -0.000046187 0.000190980 -0.000133544 26 1 0.000296680 -0.000131146 -0.000174508 27 1 -0.000063938 -0.000124336 -0.000213988 28 1 -0.000364696 -0.000157455 0.000065383 29 1 -0.000119941 0.000171900 0.000191643 30 1 0.000146956 0.000143215 0.000049604 31 1 0.000120190 -0.000095757 -0.000335428 32 1 0.000126610 0.000337283 0.000444743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188414 RMS 0.000952648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002799863 RMS 0.000534014 Search for a local minimum. Step number 14 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -3.14D-04 DEPred=-2.56D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D+00 1.1272D+00 Trust test= 1.22D+00 RLast= 3.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00240 0.00259 0.00318 0.00488 Eigenvalues --- 0.00559 0.01030 0.01323 0.01410 0.01518 Eigenvalues --- 0.01796 0.02068 0.02183 0.02225 0.02339 Eigenvalues --- 0.02739 0.03297 0.03394 0.03472 0.04357 Eigenvalues --- 0.04709 0.04760 0.04832 0.05445 0.05727 Eigenvalues --- 0.05993 0.06288 0.07042 0.07868 0.08308 Eigenvalues --- 0.08546 0.09205 0.11695 0.11909 0.12196 Eigenvalues --- 0.12380 0.12699 0.13989 0.14341 0.15826 Eigenvalues --- 0.15993 0.16071 0.16208 0.16517 0.21510 Eigenvalues --- 0.21876 0.21945 0.22139 0.22278 0.23364 Eigenvalues --- 0.23706 0.24090 0.25052 0.25654 0.26803 Eigenvalues --- 0.27123 0.28200 0.28506 0.29119 0.30056 Eigenvalues --- 0.33668 0.33713 0.33728 0.33739 0.33785 Eigenvalues --- 0.33828 0.33867 0.33907 0.33955 0.34623 Eigenvalues --- 0.36060 0.37940 0.38188 0.38376 0.38781 Eigenvalues --- 0.39777 0.40661 0.41407 0.41606 0.42843 Eigenvalues --- 0.45393 0.49382 0.49656 0.49972 0.51086 Eigenvalues --- 0.54063 0.62018 0.65738 0.69810 0.71415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-5.34831639D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.52586 -1.76282 0.23696 Iteration 1 RMS(Cart)= 0.06476609 RMS(Int)= 0.00330583 Iteration 2 RMS(Cart)= 0.00439736 RMS(Int)= 0.00037306 Iteration 3 RMS(Cart)= 0.00001562 RMS(Int)= 0.00037292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62232 -0.00187 0.00409 -0.00403 0.00006 2.62237 R2 2.73058 -0.00061 -0.00525 -0.00091 -0.00615 2.72442 R3 2.03937 -0.00034 -0.00000 -0.00038 -0.00038 2.03898 R4 2.04084 0.00011 0.00031 0.00042 0.00074 2.04158 R5 1.79394 -0.00057 -0.00058 0.00003 -0.00055 1.79339 R6 2.53174 0.00008 -0.00380 0.00319 -0.00061 2.53113 R7 1.88034 0.00031 0.00099 -0.00022 0.00077 1.88111 R8 2.74471 -0.00012 0.00008 -0.00042 -0.00034 2.74437 R9 2.64966 0.00168 -0.00338 0.00166 -0.00172 2.64795 R10 2.52913 -0.00140 0.00251 0.00258 0.00509 2.53422 R11 2.62339 -0.00046 -0.00028 0.00183 0.00142 2.62481 R12 2.61451 -0.00121 -0.00126 0.00079 -0.00054 2.61397 R13 2.41400 0.00004 -0.00240 0.00063 -0.00179 2.41221 R14 2.59669 -0.00011 0.00508 -0.00135 0.00385 2.60054 R15 2.02485 -0.00004 0.00018 -0.00034 -0.00016 2.02469 R16 2.58074 -0.00083 -0.00419 0.00023 -0.00386 2.57688 R17 2.50144 0.00128 -0.00008 -0.00084 -0.00092 2.50053 R18 2.49127 -0.00171 0.00284 0.00228 0.00512 2.49639 R19 2.49215 0.00041 0.00013 -0.00337 -0.00325 2.48891 R20 2.03122 0.00026 0.00022 -0.00039 -0.00017 2.03105 R21 2.88458 -0.00009 -0.00151 0.00124 -0.00026 2.88432 R22 2.04446 -0.00027 -0.00185 0.00006 -0.00179 2.04267 R23 2.05102 -0.00019 0.00288 -0.00060 0.00228 2.05329 R24 2.89112 0.00050 0.00166 0.00028 0.00194 2.89306 R25 2.05462 -0.00021 -0.00027 0.00005 -0.00022 2.05440 R26 2.05857 -0.00023 -0.00065 0.00031 -0.00034 2.05824 R27 2.88081 0.00003 0.00127 -0.00066 0.00061 2.88142 R28 2.05193 -0.00040 -0.00109 -0.00004 -0.00114 2.05079 R29 2.05938 -0.00026 -0.00076 0.00013 -0.00063 2.05875 R30 2.64922 0.00014 0.00099 0.00042 0.00141 2.65063 R31 2.05906 -0.00020 -0.00066 0.00027 -0.00039 2.05867 R32 2.04726 -0.00030 -0.00009 -0.00015 -0.00024 2.04702 R33 1.79066 -0.00056 0.00065 -0.00037 0.00028 1.79094 A1 1.96936 -0.00010 0.01500 -0.00803 0.00695 1.97631 A2 1.85050 0.00086 -0.00569 0.01242 0.00678 1.85728 A3 1.96549 -0.00122 -0.00204 -0.00986 -0.01201 1.95348 A4 1.90631 -0.00102 -0.01044 -0.00385 -0.01424 1.89207 A5 1.85921 0.00146 0.00523 0.00840 0.01362 1.87283 A6 1.91272 -0.00004 -0.00285 0.00082 -0.00199 1.91073 A7 1.91334 -0.00020 0.00614 -0.00467 0.00147 1.91481 A8 1.99255 -0.00045 -0.00059 -0.00003 -0.00317 1.98938 A9 2.21080 0.00078 -0.00398 0.00134 -0.00518 2.20562 A10 2.07931 -0.00034 0.00352 -0.00224 -0.00129 2.07802 A11 2.19180 0.00030 -0.00056 0.00491 0.00431 2.19612 A12 2.03292 -0.00014 0.00028 -0.00344 -0.00320 2.02972 A13 2.05846 -0.00016 0.00043 -0.00151 -0.00111 2.05735 A14 2.33890 0.00082 -0.00167 0.00369 0.00208 2.34098 A15 2.02014 -0.00029 -0.00038 0.00081 0.00049 2.02062 A16 1.92412 -0.00052 0.00197 -0.00446 -0.00261 1.92151 A17 1.82137 0.00033 -0.00240 0.00464 0.00211 1.82348 A18 1.99349 -0.00035 0.00183 -0.00363 -0.00195 1.99154 A19 2.18370 0.00024 -0.00157 0.00383 0.00192 2.18562 A20 2.10586 0.00011 -0.00032 0.00068 0.00002 2.10587 A21 2.20717 0.00280 0.00574 0.00643 0.01141 2.21859 A22 2.23019 -0.00239 -0.00363 -0.00816 -0.01244 2.21775 A23 1.84579 -0.00041 -0.00195 0.00199 -0.00029 1.84550 A24 1.83998 0.00095 0.00098 0.00159 0.00265 1.84263 A25 2.21699 0.00017 0.00219 -0.00049 0.00167 2.21866 A26 2.22616 -0.00112 -0.00322 -0.00103 -0.00430 2.22187 A27 1.94630 -0.00039 -0.00106 -0.00014 -0.00118 1.94511 A28 2.24155 0.00061 -0.00157 0.00096 -0.00062 2.24093 A29 2.02416 0.00006 0.00044 -0.00089 -0.00047 2.02369 A30 2.01748 -0.00067 0.00114 -0.00007 0.00105 2.01852 A31 2.08293 0.00005 0.00038 0.00034 0.00072 2.08365 A32 1.92852 0.00025 0.00046 0.00048 0.00094 1.92946 A33 1.91112 -0.00009 -0.00295 -0.00126 -0.00421 1.90690 A34 1.92142 -0.00003 0.00223 -0.00015 0.00207 1.92350 A35 1.92221 -0.00007 -0.00083 0.00063 -0.00020 1.92201 A36 1.91478 -0.00015 -0.00090 0.00059 -0.00031 1.91447 A37 1.86479 0.00008 0.00203 -0.00032 0.00171 1.86651 A38 1.99144 0.00064 -0.00221 0.00081 -0.00139 1.99005 A39 1.87797 -0.00035 -0.00113 -0.00024 -0.00138 1.87659 A40 1.90585 -0.00007 0.00087 0.00092 0.00179 1.90764 A41 1.91200 -0.00018 0.00211 -0.00165 0.00046 1.91246 A42 1.91993 -0.00024 -0.00215 0.00069 -0.00146 1.91847 A43 1.85101 0.00017 0.00293 -0.00066 0.00227 1.85328 A44 1.96441 -0.00010 -0.00264 0.00054 -0.00211 1.96230 A45 1.93806 0.00006 -0.00177 -0.00046 -0.00222 1.93583 A46 1.90583 0.00001 -0.00170 0.00103 -0.00066 1.90517 A47 1.88941 0.00000 0.00126 0.00022 0.00147 1.89088 A48 1.90595 0.00000 0.00114 -0.00104 0.00010 1.90604 A49 1.85689 0.00003 0.00415 -0.00036 0.00379 1.86067 A50 1.96184 0.00037 -0.00076 0.00068 -0.00008 1.96176 A51 1.92391 -0.00008 -0.00004 0.00018 0.00014 1.92405 A52 1.92373 -0.00004 0.00216 -0.00173 0.00042 1.92415 A53 1.93183 -0.00006 -0.00307 0.00216 -0.00091 1.93091 A54 1.84881 -0.00027 0.00002 -0.00110 -0.00108 1.84773 A55 1.87022 0.00005 0.00189 -0.00033 0.00156 1.87178 A56 1.91132 -0.00012 0.00032 -0.00120 -0.00088 1.91043 D1 -1.11318 -0.00110 0.00868 -0.06365 -0.05494 -1.16812 D2 3.08408 -0.00034 0.01656 -0.06240 -0.04583 3.03824 D3 0.99249 -0.00016 0.02492 -0.06579 -0.04089 0.95160 D4 -1.30506 -0.00012 -0.14162 0.01230 -0.12923 -1.43429 D5 1.84543 -0.00069 -0.17108 -0.03077 -0.20180 1.64363 D6 0.74832 0.00022 -0.14628 0.02032 -0.12595 0.62238 D7 -2.38437 -0.00035 -0.17574 -0.02275 -0.19852 -2.58289 D8 2.81278 0.00044 -0.15222 0.02393 -0.12833 2.68445 D9 -0.31991 -0.00012 -0.18168 -0.01913 -0.20090 -0.52082 D10 3.10922 -0.00016 -0.03821 -0.01395 -0.05200 3.05723 D11 -0.03044 -0.00013 -0.05991 0.00592 -0.05385 -0.08429 D12 0.00328 0.00028 0.05094 0.01691 0.06772 0.07101 D13 -3.13638 0.00031 0.02925 0.03678 0.06587 -3.07051 D14 -2.95230 -0.00023 -0.01301 -0.01433 -0.02733 -2.97963 D15 -0.83207 -0.00021 -0.01567 -0.01406 -0.02972 -0.86179 D16 1.21316 -0.00018 -0.01365 -0.01528 -0.02893 1.18423 D17 0.22653 0.00023 0.08005 0.01786 0.09790 0.32443 D18 2.34677 0.00025 0.07739 0.01813 0.09550 2.44227 D19 -1.89119 0.00028 0.07941 0.01690 0.09630 -1.79490 D20 -0.01107 0.00002 -0.02984 0.01809 -0.01166 -0.02273 D21 3.13990 -0.00003 -0.01735 0.01090 -0.00646 3.13345 D22 3.12857 -0.00001 -0.00786 -0.00204 -0.00978 3.11879 D23 -0.00364 -0.00006 0.00463 -0.00924 -0.00457 -0.00822 D24 3.14144 0.00002 0.01580 -0.00885 0.00699 -3.13475 D25 0.00162 0.00005 -0.00419 0.00943 0.00528 0.00691 D26 -3.13692 0.00017 -0.02120 0.01685 -0.00438 -3.14130 D27 -0.00434 0.00022 -0.03320 0.02378 -0.00936 -0.01369 D28 3.13785 0.00009 -0.00355 0.00987 0.00632 -3.13901 D29 0.00555 0.00004 0.00164 0.00251 0.00403 0.00958 D30 0.00345 0.00005 0.00601 0.00432 0.01028 0.01373 D31 -3.12885 -0.00000 0.01120 -0.00304 0.00799 -3.12086 D32 0.00362 -0.00042 0.04919 -0.04428 0.00485 0.00847 D33 3.12777 0.00020 -0.00973 0.01370 0.00369 3.13146 D34 -3.13587 0.00001 -0.07095 0.01298 -0.05869 3.08863 D35 -0.00158 0.00047 -0.04689 0.04830 0.00139 -0.00019 D36 0.02230 -0.00058 -0.01492 -0.04218 -0.05760 -0.03530 D37 -3.12660 -0.00013 0.00914 -0.00686 0.00248 -3.12412 D38 3.13292 0.00021 0.04674 0.00714 0.05316 -3.09711 D39 -0.01803 0.00027 0.04155 0.01455 0.05549 0.03747 D40 -0.00124 -0.00029 0.02189 -0.02888 -0.00702 -0.00826 D41 3.13100 -0.00022 0.01670 -0.02147 -0.00468 3.12632 D42 -0.00458 0.00000 -0.00762 0.00396 -0.00354 -0.00813 D43 -3.13488 -0.00008 -0.00134 -0.00500 -0.00636 -3.14124 D44 0.00210 -0.00002 0.00848 -0.00419 0.00425 0.00634 D45 -3.14033 -0.00008 -0.00111 -0.00470 -0.00584 3.13702 D46 -0.00086 -0.00000 -0.00292 -0.00253 -0.00549 -0.00634 D47 3.14157 0.00005 0.00662 -0.00203 0.00457 -3.13705 D48 1.16726 0.00003 -0.02154 0.00660 -0.01495 1.15231 D49 -2.99067 -0.00003 -0.02111 0.00485 -0.01626 -3.00693 D50 -0.98899 -0.00006 -0.01783 0.00441 -0.01342 -1.00241 D51 -0.94640 0.00002 -0.01761 0.00745 -0.01017 -0.95656 D52 1.17886 -0.00004 -0.01717 0.00570 -0.01148 1.16738 D53 -3.10265 -0.00007 -0.01389 0.00526 -0.00863 -3.11128 D54 -2.99427 0.00006 -0.01905 0.00711 -0.01195 -3.00622 D55 -0.86902 -0.00000 -0.01862 0.00536 -0.01326 -0.88228 D56 1.13266 -0.00003 -0.01534 0.00492 -0.01042 1.12225 D57 3.09506 -0.00011 0.00195 -0.00490 -0.00296 3.09210 D58 -1.06675 -0.00014 0.00043 -0.00458 -0.00414 -1.07089 D59 0.97542 -0.00006 0.00344 -0.00466 -0.00123 0.97420 D60 0.98867 0.00003 0.00336 -0.00394 -0.00057 0.98810 D61 3.11005 0.00001 0.00185 -0.00361 -0.00176 3.10829 D62 -1.13096 0.00009 0.00485 -0.00369 0.00116 -1.12981 D63 -1.03950 0.00007 -0.00017 -0.00257 -0.00274 -1.04224 D64 1.08187 0.00005 -0.00169 -0.00224 -0.00393 1.07795 D65 3.12405 0.00013 0.00132 -0.00233 -0.00101 3.12304 D66 3.09183 -0.00006 0.00142 -0.00358 -0.00216 3.08966 D67 -1.02720 0.00007 -0.00317 -0.00013 -0.00330 -1.03050 D68 1.03376 0.00007 0.00045 -0.00148 -0.00104 1.03272 D69 0.94300 -0.00007 0.00452 -0.00351 0.00101 0.94401 D70 3.10716 0.00006 -0.00006 -0.00006 -0.00012 3.10703 D71 -1.11507 0.00006 0.00355 -0.00141 0.00214 -1.11292 D72 -1.07179 -0.00011 -0.00169 -0.00264 -0.00433 -1.07612 D73 1.09237 0.00002 -0.00627 0.00080 -0.00547 1.08690 D74 -3.12986 0.00002 -0.00265 -0.00055 -0.00320 -3.13306 D75 1.14704 -0.00002 -0.01037 -0.00072 -0.01108 1.13595 D76 -1.01272 -0.00014 -0.00745 -0.00307 -0.01053 -1.02325 D77 -3.03427 -0.00002 -0.00815 -0.00316 -0.01131 -3.04558 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.424635 0.001800 NO RMS Displacement 0.064730 0.001200 NO Predicted change in Energy=-3.102822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.846654 -5.271568 1.221948 2 8 0 7.070513 -5.693247 2.524939 3 7 0 2.829685 -0.789676 0.905868 4 6 0 4.044628 -1.344443 1.006801 5 6 0 4.321648 -2.718020 1.007195 6 7 0 3.537932 -3.862675 0.937592 7 6 0 4.374720 -4.825581 0.982525 8 7 0 5.687023 -4.425293 1.089345 9 6 0 5.657234 -3.062194 1.112780 10 7 0 6.687666 -2.239324 1.222363 11 6 0 6.300482 -0.976350 1.211776 12 7 0 5.077667 -0.496396 1.116647 13 1 0 6.686393 -6.163392 0.636141 14 1 0 2.828214 0.201240 1.000677 15 6 0 1.561509 -1.495881 0.860517 16 1 0 4.121109 -5.866304 0.959878 17 1 0 7.082084 -0.244076 1.301436 18 1 0 7.689908 -4.725905 0.824016 19 1 0 7.307939 -4.950230 3.065489 20 6 0 0.426045 -0.536402 0.514439 21 6 0 0.511130 0.045918 -0.898871 22 6 0 -0.675624 0.944014 -1.230527 23 8 0 -0.564112 1.530089 -2.499983 24 1 0 1.619033 -2.285025 0.124062 25 1 0 1.361422 -1.969870 1.817545 26 1 0 -0.508303 -1.080297 0.628656 27 1 0 0.399786 0.269337 1.246825 28 1 0 1.421710 0.622429 -1.026168 29 1 0 0.555727 -0.769844 -1.619586 30 1 0 -1.606665 0.384659 -1.146384 31 1 0 -0.730777 1.766901 -0.528232 32 1 0 -0.597383 0.854406 -3.163709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387700 0.000000 3 N 6.026882 6.682142 0.000000 4 C 4.829073 5.511153 1.339418 0.000000 5 C 3.597552 4.325711 2.440232 1.401233 0.000000 6 N 3.607420 4.283665 3.153719 2.569635 1.388989 7 C 2.523229 3.224776 4.322214 3.496837 2.108373 8 N 1.441704 2.362769 4.627716 3.492264 2.187642 9 C 2.511568 3.303633 3.633480 2.358473 1.383254 10 N 3.036409 3.711180 4.133480 2.798736 2.423528 11 C 4.329816 4.956456 3.489249 2.294860 2.644059 12 N 5.093394 5.741252 2.276810 1.341051 2.349288 13 H 1.078983 1.983971 6.619953 5.508047 4.195270 14 H 6.793265 7.420610 0.995442 1.966936 3.279095 15 C 6.505322 7.123013 1.452258 2.492030 3.022170 16 H 2.801962 3.343404 5.238592 4.522751 3.155020 17 H 5.033629 5.584850 4.305468 3.244034 3.718465 18 H 1.080358 2.052446 6.254788 4.975516 3.925600 19 H 1.927352 0.949020 6.482972 5.281012 4.258787 20 C 8.009157 8.647781 2.448439 3.740254 4.491992 21 C 8.538875 9.364079 3.054668 4.248564 5.078630 22 C 10.061449 10.870114 4.456126 5.702934 6.587155 23 O 10.725426 11.649632 5.338445 6.465366 7.363245 24 H 6.119871 6.862858 2.076769 2.747260 2.876028 25 H 6.429908 6.852566 2.092800 2.871943 3.159008 26 H 8.486115 9.072687 3.362064 4.576238 5.114084 27 H 8.500845 9.037952 2.672484 3.993341 4.935861 28 H 8.320051 9.187333 2.776544 3.857622 4.868553 29 H 8.241092 9.157479 3.398411 4.404601 4.987738 30 H 10.443204 11.212180 5.027127 6.289922 7.029183 31 H 10.489072 11.217655 4.611900 5.902651 6.928135 32 H 10.591281 11.577094 5.568595 6.616371 7.372620 6 7 8 9 10 6 N 0.000000 7 C 1.276488 0.000000 8 N 2.226693 1.376147 0.000000 9 C 2.272202 2.184339 1.363626 0.000000 10 N 3.554882 3.477925 2.407787 1.323221 0.000000 11 C 4.004714 4.310184 3.505214 2.185020 1.321032 12 N 3.706033 4.387933 3.975964 2.630443 2.375093 13 H 3.911135 2.693242 2.055511 3.302088 3.967615 14 H 4.125904 5.259367 5.439252 4.320407 4.571746 15 C 3.084462 4.360728 5.064947 4.392259 5.192410 16 H 2.086893 1.071418 2.131986 3.200952 4.450966 17 H 5.078155 5.331201 4.412907 3.163476 2.035395 18 H 4.242284 3.320471 2.042625 2.642553 2.710398 19 H 4.463594 3.599729 2.609228 3.178455 3.336295 20 C 4.574603 5.848777 6.567487 5.839775 6.527557 21 C 5.273635 6.496035 7.122822 6.339517 6.918927 22 C 6.749745 7.980714 8.642600 7.851489 8.388584 23 O 7.597736 8.770089 9.350216 8.535002 8.980680 24 H 2.613998 3.845152 4.696921 4.229494 5.186463 25 H 3.015663 4.234655 5.026947 4.488191 5.366164 26 H 4.920273 6.164113 7.055728 6.494315 7.312851 27 H 5.197799 6.467468 7.072427 6.225578 6.769890 28 H 5.333940 6.514286 6.938861 6.007596 6.401235 29 H 4.999832 6.148552 6.857902 6.224634 6.916410 30 H 6.989255 8.213150 9.018426 8.351577 9.016217 31 H 7.215445 8.474037 9.063552 8.174335 8.610907 32 H 7.494822 8.612509 9.244320 8.529264 9.048797 11 12 13 14 15 11 C 0.000000 12 N 1.317073 0.000000 13 H 5.233134 5.910476 0.000000 14 H 3.672591 2.358004 7.451643 0.000000 15 C 4.780289 3.664416 6.935449 2.122359 0.000000 16 H 5.359549 5.456692 2.602643 6.203897 5.065770 17 H 1.074787 2.028670 5.969715 4.287677 5.677868 18 H 4.017465 4.979777 1.763153 6.924163 6.927602 19 H 4.499215 5.348713 2.785645 7.132252 7.058037 20 C 5.932019 4.690613 8.418420 2.559485 1.526318 21 C 6.246315 5.020924 8.890763 3.000214 2.564349 22 C 7.636668 6.378430 10.401873 4.219818 3.915394 23 O 8.196466 7.001167 11.027001 5.052558 4.996771 24 H 4.981136 4.018279 6.401726 2.900360 1.080937 25 H 5.074283 4.058677 6.880164 2.744535 1.086555 26 H 6.834500 5.637565 8.809175 3.593478 2.123815 27 H 6.030852 4.741927 9.015230 2.441821 2.148215 28 H 5.600616 4.382859 8.748002 2.502749 2.840134 29 H 6.407922 5.292418 8.471348 3.601803 2.773020 30 H 8.362789 7.111812 10.715838 4.930686 4.195403 31 H 7.745428 6.447183 10.920610 4.177951 4.222433 32 H 8.371205 7.235490 10.804709 5.431708 5.136055 16 17 18 19 20 16 H 0.000000 17 H 6.363449 0.000000 18 H 3.749039 4.547986 0.000000 19 H 3.927935 5.030982 2.284824 0.000000 20 C 6.500751 6.708777 8.391155 8.564473 0.000000 21 C 7.172256 6.935624 8.790534 9.320636 1.530941 22 C 8.613185 8.246480 10.312675 10.813655 2.539727 23 O 9.414275 8.721397 10.877283 11.616290 3.786494 24 H 4.447981 5.949505 6.580529 6.936784 2.152509 25 H 4.851150 5.997559 6.973705 6.767641 2.151243 26 H 6.666860 7.665891 8.974369 9.055836 1.087140 27 H 7.181690 6.702215 8.847435 8.847259 1.089172 28 H 7.303068 6.181295 8.445009 9.079861 2.169726 29 H 6.733461 7.169529 8.515760 9.220517 2.150668 30 H 8.736033 9.048840 10.790117 11.210312 2.781833 31 H 9.166302 8.272395 10.718817 11.075000 2.780397 32 H 9.188911 8.950888 10.757371 11.618555 4.063314 21 22 23 24 25 21 C 0.000000 22 C 1.524781 0.000000 23 O 2.433613 1.402654 0.000000 24 H 2.776172 4.186532 5.119260 0.000000 25 H 3.487881 4.683057 5.882045 1.741715 0.000000 26 H 2.154285 2.753615 4.074999 2.496306 2.387607 27 H 2.160168 2.783697 4.069050 3.044984 2.502901 28 H 1.085231 2.131664 2.634287 3.132931 3.848422 29 H 1.089443 2.145903 2.705333 2.542971 3.728683 30 H 2.158950 1.089401 2.056977 4.375657 4.810221 31 H 2.154412 1.083237 1.992902 4.729185 4.882973 32 H 2.648008 1.936839 0.947727 5.057466 6.051970 26 27 28 29 30 26 H 0.000000 27 H 1.740193 0.000000 28 H 3.059848 2.517043 0.000000 29 H 2.506618 3.052954 1.743702 0.000000 30 H 2.550150 3.125155 3.040073 2.496545 0.000000 31 H 3.081302 2.582963 2.488163 3.046509 1.749252 32 H 4.258291 4.559546 2.949514 2.520350 2.304107 31 32 31 H 0.000000 32 H 2.792164 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.504518 -0.639399 -0.772239 2 8 0 5.319853 -0.771899 0.342832 3 7 0 -1.224720 0.532749 0.685568 4 6 0 0.043504 0.819486 0.363964 5 6 0 1.051789 -0.114554 0.091231 6 7 0 1.107121 -1.502396 0.080057 7 6 0 2.311196 -1.771142 -0.247661 8 7 0 3.098431 -0.661526 -0.454528 9 6 0 2.289606 0.413015 -0.229503 10 7 0 2.619572 1.692762 -0.294966 11 6 0 1.589656 2.471955 -0.017017 12 7 0 0.360855 2.120955 0.301618 13 1 0 4.722720 -1.480986 -1.411241 14 1 0 -1.773557 1.330206 0.917399 15 6 0 -1.781706 -0.792017 0.894887 16 1 0 2.719336 -2.756782 -0.347026 17 1 0 1.779011 3.529559 -0.045038 18 1 0 4.698706 0.278929 -1.307160 19 1 0 5.232409 -0.005836 0.896131 20 6 0 -3.301281 -0.720805 1.019261 21 6 0 -4.011677 -0.281347 -0.263703 22 6 0 -5.529662 -0.289093 -0.120105 23 8 0 -6.178047 0.177026 -1.273260 24 1 0 -1.505832 -1.429666 0.066803 25 1 0 -1.361469 -1.238413 1.791956 26 1 0 -3.652437 -1.707639 1.310331 27 1 0 -3.564546 -0.051432 1.837140 28 1 0 -3.701424 0.716689 -0.555925 29 1 0 -3.725184 -0.947156 -1.077033 30 1 0 -5.878593 -1.287974 0.139275 31 1 0 -5.833921 0.375108 0.679686 32 1 0 -6.014143 -0.420022 -1.990794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1925804 0.1793168 0.1653613 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1188.3333066583 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.48D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999916 0.012803 -0.000001 0.001870 Ang= 1.48 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) = -809.386904958 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0013 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 0.001973804 -0.000849451 0.001638877 2 8 -0.001193415 0.000854287 -0.001264322 3 7 -0.000541402 -0.001142264 -0.001255605 4 6 0.003279877 0.004183596 0.001128222 5 6 -0.000162535 -0.002273206 0.000820459 6 7 0.000109647 0.000900538 -0.002594445 7 6 0.001727460 0.001213634 0.003808543 8 7 -0.002102177 -0.002151095 -0.002565026 9 6 -0.002255324 -0.000140769 -0.000017467 10 7 0.000852273 0.004106898 0.000071996 11 6 0.001437529 -0.005092331 0.001200801 12 7 -0.003105458 -0.001177230 -0.000779977 13 1 0.000243364 0.000117112 0.000157816 14 1 -0.000161075 0.000164135 0.000302509 15 6 -0.000558211 0.000379400 0.001319754 16 1 -0.000059687 -0.000033790 -0.000424457 17 1 0.000036849 0.000457587 -0.000308903 18 1 -0.000282943 0.000197861 0.000244492 19 1 0.000598374 0.000076755 -0.000682133 20 6 0.000615660 0.000003177 -0.000328585 21 6 -0.000551510 0.000279273 0.000511105 22 6 0.000269933 -0.000240788 -0.000543028 23 8 -0.000229771 -0.000348912 -0.000202430 24 1 0.000024896 -0.000114940 0.000094512 25 1 -0.000072642 0.000255393 -0.000582495 26 1 0.000121114 0.000043063 0.000003917 27 1 -0.000160617 -0.000129072 -0.000001378 28 1 -0.000125912 -0.000177628 -0.000193068 29 1 0.000113253 0.000148145 -0.000039104 30 1 0.000034927 0.000136666 0.000181367 31 1 0.000033063 -0.000132250 -0.000203898 32 1 0.000090653 0.000486207 0.000501954 ------------------------------------------------------------------- Cartesian Forces: Max 0.005092331 RMS 0.001300993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003635405 RMS 0.000611041 Search for a local minimum. Step number 15 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -4.52D-04 DEPred=-3.10D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 5.0454D+00 1.4639D+00 Trust test= 1.46D+00 RLast= 4.88D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00242 0.00259 0.00319 0.00518 Eigenvalues --- 0.00561 0.01032 0.01325 0.01420 0.01566 Eigenvalues --- 0.01791 0.02074 0.02185 0.02226 0.02340 Eigenvalues --- 0.02747 0.03305 0.03470 0.03492 0.04357 Eigenvalues --- 0.04720 0.04773 0.04845 0.05446 0.05725 Eigenvalues --- 0.05991 0.06404 0.07425 0.07912 0.08290 Eigenvalues --- 0.08527 0.09207 0.11709 0.11988 0.12176 Eigenvalues --- 0.12361 0.12699 0.13988 0.15361 0.15957 Eigenvalues --- 0.16040 0.16078 0.16417 0.16716 0.20251 Eigenvalues --- 0.21907 0.21952 0.22151 0.22285 0.22730 Eigenvalues --- 0.23641 0.23843 0.25040 0.25689 0.26604 Eigenvalues --- 0.27502 0.28186 0.28842 0.29257 0.30268 Eigenvalues --- 0.33652 0.33683 0.33723 0.33740 0.33775 Eigenvalues --- 0.33822 0.33852 0.33912 0.34055 0.34561 Eigenvalues --- 0.35190 0.37666 0.38073 0.38367 0.38760 Eigenvalues --- 0.39795 0.41088 0.41242 0.41829 0.43331 Eigenvalues --- 0.45772 0.49336 0.49578 0.49900 0.51039 Eigenvalues --- 0.55379 0.62029 0.66941 0.69958 0.72535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-7.20724744D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.66954 0.31695 -2.00000 0.01350 Iteration 1 RMS(Cart)= 0.09323089 RMS(Int)= 0.07438078 Iteration 2 RMS(Cart)= 0.07758536 RMS(Int)= 0.03525559 Iteration 3 RMS(Cart)= 0.06868387 RMS(Int)= 0.00566043 Iteration 4 RMS(Cart)= 0.00578266 RMS(Int)= 0.00327905 Iteration 5 RMS(Cart)= 0.00002774 RMS(Int)= 0.00327902 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00327902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 -0.00221 0.00741 -0.01133 -0.00392 2.61845 R2 2.72442 0.00085 -0.01781 0.00267 -0.01513 2.70929 R3 2.03898 -0.00022 -0.00026 -0.00116 -0.00142 2.03756 R4 2.04158 -0.00021 0.00151 -0.00111 0.00040 2.04198 R5 1.79339 -0.00018 -0.00110 0.00008 -0.00102 1.79237 R6 2.53113 0.00087 -0.00564 0.00562 -0.00002 2.53111 R7 1.88111 0.00019 0.00217 0.00026 0.00243 1.88355 R8 2.74437 0.00004 -0.00049 0.00004 -0.00046 2.74391 R9 2.64795 0.00159 -0.01063 0.01175 0.00113 2.64907 R10 2.53422 -0.00302 0.01554 -0.01071 0.00476 2.53898 R11 2.62481 -0.00084 0.00362 -0.00188 0.00058 2.62539 R12 2.61397 -0.00071 -0.00018 -0.00435 -0.00483 2.60914 R13 2.41221 0.00077 -0.00664 0.00280 -0.00411 2.40811 R14 2.60054 -0.00154 0.01332 -0.00712 0.00711 2.60765 R15 2.02469 0.00006 0.00000 0.00065 0.00066 2.02534 R16 2.57688 0.00023 -0.01125 0.00366 -0.00671 2.57017 R17 2.50053 0.00136 -0.00492 0.00806 0.00322 2.50374 R18 2.49639 -0.00364 0.01612 -0.01201 0.00409 2.50048 R19 2.48891 0.00132 -0.00808 0.00540 -0.00276 2.48615 R20 2.03105 0.00031 -0.00058 0.00113 0.00055 2.03160 R21 2.88432 -0.00004 -0.00183 0.00079 -0.00104 2.88328 R22 2.04267 0.00002 -0.00542 0.00046 -0.00495 2.03772 R23 2.05329 -0.00061 0.00808 -0.00341 0.00467 2.05797 R24 2.89306 0.00003 0.00475 -0.00073 0.00403 2.89709 R25 2.05440 -0.00013 -0.00051 -0.00023 -0.00074 2.05366 R26 2.05824 -0.00009 -0.00090 0.00010 -0.00079 2.05744 R27 2.88142 -0.00016 0.00258 -0.00180 0.00078 2.88220 R28 2.05079 -0.00018 -0.00293 -0.00023 -0.00315 2.04764 R29 2.05875 -0.00008 -0.00166 0.00003 -0.00163 2.05712 R30 2.65063 -0.00022 0.00368 -0.00085 0.00283 2.65346 R31 2.05867 -0.00009 -0.00115 0.00004 -0.00111 2.05756 R32 2.04702 -0.00023 -0.00017 -0.00087 -0.00104 2.04598 R33 1.79094 -0.00070 0.00176 -0.00240 -0.00063 1.79031 A1 1.97631 -0.00066 0.03136 -0.01065 0.02064 1.99695 A2 1.85728 0.00033 0.00353 0.00814 0.01195 1.86923 A3 1.95348 -0.00001 -0.02202 -0.00379 -0.02632 1.92716 A4 1.89207 0.00030 -0.03581 0.00581 -0.02979 1.86227 A5 1.87283 0.00002 0.02757 -0.00507 0.02254 1.89537 A6 1.91073 0.00004 -0.00705 0.00655 -0.00027 1.91046 A7 1.91481 -0.00097 0.00983 -0.01428 -0.00445 1.91036 A8 1.98938 -0.00041 -0.00462 -0.00013 -0.02830 1.96108 A9 2.20562 0.00114 -0.01501 0.01051 -0.02637 2.17925 A10 2.07802 -0.00075 0.00337 -0.00671 -0.02669 2.05133 A11 2.19612 -0.00014 0.00901 -0.00373 0.00520 2.20131 A12 2.02972 0.00035 -0.00687 0.00395 -0.00301 2.02671 A13 2.05735 -0.00021 -0.00197 -0.00022 -0.00225 2.05510 A14 2.34098 0.00071 0.00051 0.00469 0.00527 2.34624 A15 2.02062 -0.00049 0.00112 -0.00121 0.00021 2.02083 A16 1.92151 -0.00022 -0.00175 -0.00341 -0.00566 1.91585 A17 1.82348 -0.00019 0.00030 0.00362 0.00340 1.82688 A18 1.99154 0.00043 -0.00062 -0.00194 -0.00147 1.99007 A19 2.18562 -0.00029 0.00132 0.00237 0.00262 2.18824 A20 2.10587 -0.00012 -0.00079 0.00077 -0.00108 2.10479 A21 2.21859 0.00192 0.02261 0.00635 0.02130 2.23989 A22 2.21775 -0.00138 -0.02201 -0.00592 -0.03334 2.18441 A23 1.84550 -0.00056 -0.00205 -0.00038 -0.00503 1.84048 A24 1.84263 0.00056 0.00448 0.00246 0.00824 1.85087 A25 2.21866 0.00008 0.00562 -0.00169 0.00347 2.22213 A26 2.22187 -0.00064 -0.01011 -0.00079 -0.01174 2.21013 A27 1.94511 -0.00050 -0.00305 -0.00034 -0.00315 1.94197 A28 2.24093 0.00084 -0.00395 0.00387 -0.00014 2.24079 A29 2.02369 -0.00009 -0.00203 0.00364 0.00153 2.02521 A30 2.01852 -0.00075 0.00591 -0.00740 -0.00157 2.01696 A31 2.08365 0.00027 0.00217 -0.00041 0.00166 2.08531 A32 1.92946 0.00002 0.00148 0.00075 0.00220 1.93166 A33 1.90690 -0.00002 -0.01227 0.00045 -0.01181 1.89510 A34 1.92350 0.00011 0.00728 0.00065 0.00793 1.93143 A35 1.92201 0.00002 -0.00102 0.00104 -0.00001 1.92200 A36 1.91447 -0.00009 -0.00073 -0.00113 -0.00188 1.91258 A37 1.86651 -0.00004 0.00534 -0.00182 0.00355 1.87006 A38 1.99005 0.00068 -0.00713 0.00631 -0.00083 1.98922 A39 1.87659 -0.00025 -0.00203 -0.00230 -0.00433 1.87226 A40 1.90764 -0.00018 0.00383 0.00085 0.00466 1.91230 A41 1.91246 -0.00022 0.00476 -0.00426 0.00049 1.91295 A42 1.91847 -0.00014 -0.00525 0.00207 -0.00318 1.91529 A43 1.85328 0.00005 0.00697 -0.00347 0.00351 1.85679 A44 1.96230 0.00010 -0.00614 0.00102 -0.00514 1.95716 A45 1.93583 0.00008 -0.00708 0.00245 -0.00461 1.93122 A46 1.90517 0.00000 -0.00308 0.00158 -0.00151 1.90366 A47 1.89088 -0.00006 0.00447 0.00015 0.00458 1.89545 A48 1.90604 -0.00004 0.00150 -0.00131 0.00015 1.90620 A49 1.86067 -0.00009 0.01148 -0.00424 0.00722 1.86790 A50 1.96176 0.00038 -0.00170 0.00244 0.00074 1.96250 A51 1.92405 -0.00006 0.00011 0.00053 0.00063 1.92468 A52 1.92415 -0.00008 0.00353 -0.00318 0.00035 1.92450 A53 1.93091 -0.00004 -0.00544 0.00401 -0.00143 1.92948 A54 1.84773 -0.00021 -0.00110 -0.00196 -0.00305 1.84467 A55 1.87178 -0.00002 0.00498 -0.00223 0.00274 1.87452 A56 1.91043 -0.00002 -0.00115 -0.00021 -0.00137 1.90906 D1 -1.16812 -0.00018 -0.05806 -0.03605 -0.09378 -1.26190 D2 3.03824 -0.00039 -0.03439 -0.04241 -0.07686 2.96138 D3 0.95160 -0.00064 -0.01539 -0.05337 -0.06905 0.88255 D4 -1.43429 -0.00014 -0.45272 -0.04264 -0.49509 -1.92938 D5 1.64363 -0.00068 -0.62602 -0.04139 -0.66687 0.97676 D6 0.62238 0.00008 -0.45265 -0.03509 -0.48790 0.13448 D7 -2.58289 -0.00046 -0.62595 -0.03383 -0.65968 3.04062 D8 2.68445 0.00030 -0.46466 -0.02703 -0.49220 2.19225 D9 -0.52082 -0.00024 -0.63796 -0.02577 -0.66398 -1.18479 D10 3.05723 0.00018 -0.14374 0.01906 -0.12247 2.93476 D11 -0.08429 0.00004 -0.17166 0.03474 -0.13488 -0.21917 D12 0.07101 0.00043 0.19294 -0.00809 0.18283 0.25383 D13 -3.07051 0.00030 0.16503 0.00760 0.17041 -2.90010 D14 -2.97963 -0.00004 -0.06041 0.03718 -0.02161 -3.00123 D15 -0.86179 -0.00001 -0.06876 0.03924 -0.02787 -0.88966 D16 1.18423 -0.00001 -0.06529 0.03767 -0.02602 1.15821 D17 0.32443 0.00019 0.29146 0.00817 0.29801 0.62244 D18 2.44227 0.00021 0.28311 0.01023 0.29174 2.73401 D19 -1.79490 0.00022 0.28659 0.00866 0.29360 -1.50130 D20 -0.02273 0.00014 -0.05268 0.01621 -0.03605 -0.05878 D21 3.13345 -0.00022 -0.03282 0.00972 -0.02315 3.11030 D22 3.11879 0.00028 -0.02440 0.00031 -0.02345 3.09534 D23 -0.00822 -0.00008 -0.00454 -0.00618 -0.01056 -0.01877 D24 -3.13475 -0.00002 0.03159 -0.01437 0.01743 -3.11732 D25 0.00691 -0.00014 0.00587 0.00001 0.00610 0.01301 D26 -3.14130 0.00051 -0.03235 0.03193 -0.00051 3.14138 D27 -0.01369 0.00086 -0.05140 0.03816 -0.01282 -0.02651 D28 -3.13901 0.00007 0.00946 0.00141 0.01096 -3.12805 D29 0.00958 0.00013 0.01002 0.00447 0.01394 0.02352 D30 0.01373 -0.00022 0.02464 -0.00361 0.02066 0.03439 D31 -3.12086 -0.00015 0.02520 -0.00056 0.02364 -3.09722 D32 0.00847 -0.00119 0.06006 -0.05984 -0.00005 0.00842 D33 3.13146 0.00005 -0.00780 0.01436 0.00495 3.13641 D34 3.08863 0.00060 -0.18962 0.06018 -0.13359 2.95503 D35 -0.00019 0.00109 -0.04651 0.05936 0.01282 0.01263 D36 -0.03530 -0.00058 -0.12515 -0.01031 -0.13838 -0.17368 D37 -3.12412 -0.00009 0.01796 -0.01112 0.00804 -3.11608 D38 -3.09711 -0.00010 0.15447 -0.03141 0.11864 -2.97847 D39 0.03747 -0.00016 0.15398 -0.03448 0.11577 0.15324 D40 -0.00826 -0.00046 0.01034 -0.03011 -0.01962 -0.02788 D41 3.12632 -0.00052 0.00985 -0.03318 -0.02249 3.10383 D42 -0.00813 0.00004 -0.01478 0.00354 -0.01064 -0.01877 D43 -3.14124 0.00012 -0.01416 0.00722 -0.00717 3.13477 D44 0.00634 -0.00031 0.01642 -0.01119 0.00498 0.01133 D45 3.13702 0.00032 -0.01001 0.00181 -0.00839 3.12863 D46 -0.00634 0.00037 -0.01302 0.00981 -0.00339 -0.00973 D47 -3.13705 -0.00027 0.01333 -0.00322 0.00992 -3.12713 D48 1.15231 0.00004 -0.05192 0.01497 -0.03695 1.11536 D49 -3.00693 0.00003 -0.05195 0.01198 -0.03996 -3.04689 D50 -1.00241 -0.00013 -0.04288 0.00710 -0.03577 -1.03818 D51 -0.95656 0.00004 -0.03686 0.01324 -0.02363 -0.98019 D52 1.16738 0.00003 -0.03689 0.01025 -0.02663 1.14075 D53 -3.11128 -0.00013 -0.02782 0.00538 -0.02244 -3.13372 D54 -3.00622 0.00013 -0.04233 0.01552 -0.02682 -3.03304 D55 -0.88228 0.00012 -0.04236 0.01253 -0.02983 -0.91210 D56 1.12225 -0.00004 -0.03330 0.00766 -0.02564 1.09661 D57 3.09210 -0.00006 -0.00455 0.00227 -0.00229 3.08981 D58 -1.07089 -0.00002 -0.00821 0.00494 -0.00327 -1.07416 D59 0.97420 -0.00007 -0.00022 0.00216 0.00192 0.97611 D60 0.98810 -0.00004 -0.00058 0.00406 0.00347 0.99157 D61 3.10829 -0.00000 -0.00425 0.00673 0.00249 3.11078 D62 -1.12981 -0.00006 0.00374 0.00395 0.00768 -1.12213 D63 -1.04224 0.00009 -0.00876 0.00954 0.00078 -1.04146 D64 1.07795 0.00014 -0.01243 0.01220 -0.00020 1.07775 D65 3.12304 0.00008 -0.00444 0.00943 0.00499 3.12802 D66 3.08966 -0.00005 -0.00404 0.00212 -0.00193 3.08773 D67 -1.03050 0.00014 -0.01227 0.00949 -0.00279 -1.03330 D68 1.03272 0.00002 -0.00392 0.00512 0.00120 1.03392 D69 0.94401 -0.00017 0.00585 -0.00177 0.00410 0.94811 D70 3.10703 0.00002 -0.00238 0.00560 0.00323 3.11027 D71 -1.11292 -0.00010 0.00597 0.00123 0.00722 -1.10570 D72 -1.07612 -0.00001 -0.01097 0.00388 -0.00710 -1.08322 D73 1.08690 0.00018 -0.01920 0.01125 -0.00796 1.07894 D74 -3.13306 0.00006 -0.01085 0.00688 -0.00397 -3.13703 D75 1.13595 0.00002 -0.03428 0.01175 -0.02252 1.11343 D76 -1.02325 -0.00015 -0.02909 0.00628 -0.02281 -1.04606 D77 -3.04558 0.00001 -0.03164 0.00800 -0.02364 -3.06922 Item Value Threshold Converged? Maximum Force 0.003635 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 1.132333 0.001800 NO RMS Displacement 0.219420 0.001200 NO Predicted change in Energy=-6.894757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.761551 -5.305178 1.235360 2 8 0 7.275988 -5.182366 2.516075 3 7 0 2.840902 -0.767246 0.906402 4 6 0 4.032568 -1.360878 1.053185 5 6 0 4.287991 -2.736054 0.959509 6 7 0 3.496114 -3.861566 0.768988 7 6 0 4.315520 -4.837485 0.774825 8 7 0 5.630332 -4.465903 0.968074 9 6 0 5.607496 -3.113490 1.110434 10 7 0 6.644849 -2.326861 1.356464 11 6 0 6.278288 -1.057460 1.427908 12 7 0 5.072619 -0.546812 1.299693 13 1 0 6.424722 -6.323517 1.125311 14 1 0 2.853723 0.186016 1.197259 15 6 0 1.562918 -1.456370 0.921161 16 1 0 4.051998 -5.869671 0.657224 17 1 0 7.061254 -0.351291 1.637857 18 1 0 7.526048 -5.097443 0.500497 19 1 0 7.725237 -4.351025 2.597699 20 6 0 0.434359 -0.506936 0.530141 21 6 0 0.536293 0.024537 -0.904242 22 6 0 -0.648796 0.910362 -1.274507 23 8 0 -0.528023 1.456575 -2.562415 24 1 0 1.609710 -2.281950 0.229068 25 1 0 1.363164 -1.874511 1.906677 26 1 0 -0.499891 -1.048364 0.652849 27 1 0 0.400385 0.326715 1.229608 28 1 0 1.448398 0.594284 -1.036754 29 1 0 0.583435 -0.817181 -1.592931 30 1 0 -1.579776 0.353499 -1.181264 31 1 0 -0.708957 1.756686 -0.601952 32 1 0 -0.535419 0.757886 -3.202201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385626 0.000000 3 N 6.006041 6.461759 0.000000 4 C 4.799795 5.221455 1.339408 0.000000 5 C 3.577008 4.163588 2.443992 1.401829 0.000000 6 N 3.600638 4.368555 3.165912 2.573323 1.389296 7 C 2.532567 3.451850 4.331126 3.499191 2.109710 8 N 1.433695 2.370192 4.633010 3.493032 2.189595 9 C 2.480110 3.006650 3.633254 2.356973 1.380698 10 N 2.983062 3.145941 4.135816 2.801627 2.424828 11 C 4.279454 4.381138 3.488813 2.296897 2.645441 12 N 5.049621 5.274730 2.276803 1.343568 2.350350 13 H 1.078230 1.990253 6.615425 5.509573 4.178875 14 H 6.739865 7.079211 0.996731 1.950209 3.263763 15 C 6.475941 7.004710 1.452016 2.475019 3.010828 16 H 2.827467 3.784419 5.250103 4.526188 3.156996 17 H 4.979239 4.914943 4.303420 3.245619 3.719978 18 H 1.080570 2.032805 6.392649 5.145073 4.033839 19 H 1.922256 0.948480 6.289729 4.996229 4.135995 20 C 7.972064 8.521236 2.449649 3.734956 4.472561 21 C 8.469804 9.177903 3.035881 4.239674 5.016939 22 C 9.992277 10.690745 4.443953 5.700162 6.531389 23 O 10.643414 11.435435 5.322379 6.466034 7.292193 24 H 6.057557 6.763839 2.066141 2.719887 2.812996 25 H 6.431385 6.802555 2.100070 2.849208 3.192804 26 H 8.437317 9.001438 3.362174 4.560825 5.085878 27 H 8.496039 8.903869 2.693944 4.008971 4.956510 28 H 8.258072 8.941649 2.751125 3.855962 4.810355 29 H 8.143123 8.984934 3.368280 4.381102 4.890886 30 H 10.365251 11.078839 5.015656 6.279352 6.968425 31 H 10.442898 11.028685 4.609432 5.911070 6.898722 32 H 10.473703 11.357964 5.532286 6.592722 7.265861 6 7 8 9 10 6 N 0.000000 7 C 1.274314 0.000000 8 N 2.227048 1.379909 0.000000 9 C 2.265863 2.180365 1.360077 0.000000 10 N 3.551758 3.473804 2.399082 1.324922 0.000000 11 C 4.004707 4.309010 3.499826 2.185867 1.323197 12 N 3.708720 4.388457 3.972441 2.628640 2.375648 13 H 3.842514 2.603818 2.026453 3.312455 4.009383 14 H 4.120559 5.248892 5.422401 4.298551 4.551102 15 C 3.089558 4.362357 5.059974 4.374983 5.174289 16 H 2.086620 1.071766 2.135025 3.197109 4.445596 17 H 5.078108 5.330086 4.407514 3.165649 2.038492 18 H 4.223724 3.232696 2.052124 2.826470 3.030729 19 H 4.633490 3.896881 2.656596 2.868498 2.608667 20 C 4.548069 5.820389 6.547009 5.821701 6.524195 21 C 5.163529 6.382874 7.044065 6.294698 6.924906 22 C 6.642849 7.866507 8.565094 7.811562 8.402313 23 O 7.454834 8.614654 9.244751 8.486454 9.006780 24 H 2.518972 3.761651 4.634779 4.177386 5.160006 25 H 3.129249 4.333210 5.079863 4.492596 5.329498 26 H 4.888318 6.128662 7.025566 6.463304 7.292252 27 H 5.228518 6.496465 7.098586 6.242052 6.786080 28 H 5.225749 6.403618 6.863920 5.971273 6.423682 29 H 4.830180 5.974744 6.733727 6.149992 6.907880 30 H 6.880038 8.094882 8.934872 8.302335 9.014924 31 H 7.150304 8.403807 9.020653 8.157724 8.636505 32 H 7.304994 8.405743 9.093715 8.445222 9.047284 11 12 13 14 15 11 C 0.000000 12 N 1.315613 0.000000 13 H 5.276777 5.935395 0.000000 14 H 3.650627 2.339023 7.425041 0.000000 15 C 4.759268 3.645350 6.882437 2.107093 0.000000 16 H 5.357957 5.457771 2.460671 6.196681 5.073697 17 H 1.075076 2.026636 6.027882 4.264521 5.653897 18 H 4.328795 5.231278 1.762546 7.087386 6.999520 19 H 3.782809 4.815936 2.783881 6.802766 7.011702 20 C 5.938060 4.701835 8.370860 2.603565 1.525768 21 C 6.291275 5.075630 8.893283 3.132549 2.564984 22 C 7.691544 6.440842 10.398211 4.347636 3.913318 23 O 8.280634 7.092011 11.066608 5.213988 4.999259 24 H 4.973149 4.018542 6.349950 2.928450 1.078315 25 H 5.005521 3.986385 6.784067 2.640230 1.089029 26 H 6.822354 5.632303 8.717840 3.614804 2.119822 27 H 6.041937 4.753707 8.973801 2.457582 2.150817 28 H 5.668391 4.460501 8.791718 2.670662 2.837558 29 H 6.450934 5.347256 8.475212 3.734404 2.772835 30 H 8.399271 7.156820 10.675899 5.034018 4.191938 31 H 7.801368 6.507609 10.916158 4.289156 4.219600 32 H 8.435638 7.308856 10.831306 5.582882 5.129139 16 17 18 19 20 16 H 0.000000 17 H 6.361586 0.000000 18 H 3.562292 4.902609 0.000000 19 H 4.423168 4.166538 2.234966 0.000000 20 C 6.470115 6.720639 8.447821 8.497571 0.000000 21 C 7.038469 7.012748 8.778647 9.115374 1.533071 22 C 8.473363 8.337775 10.299147 10.620762 2.537461 23 O 9.220442 8.860462 10.826109 11.334517 3.787539 24 H 4.361173 5.952433 6.557723 6.876856 2.150062 25 H 4.975165 5.904294 7.095475 6.861968 2.151230 26 H 6.630589 7.656832 8.990771 9.074290 1.086750 27 H 7.215060 6.707722 8.984885 8.798089 1.088753 28 H 7.171542 6.289023 8.467392 8.778613 2.167054 29 H 6.528536 7.253770 8.420389 9.003042 2.150793 30 H 8.592134 9.116555 10.745098 11.090373 2.779568 31 H 9.078190 8.356823 10.770784 10.893922 2.777191 32 H 8.936670 9.075565 10.629304 11.312747 4.058401 21 22 23 24 25 21 C 0.000000 22 C 1.525194 0.000000 23 O 2.435783 1.404152 0.000000 24 H 2.785049 4.189563 5.132138 0.000000 25 H 3.491613 4.682246 5.886043 1.743893 0.000000 26 H 2.156230 2.751996 4.075958 2.480271 2.392818 27 H 2.159421 2.777051 4.064230 3.044450 2.496149 28 H 1.083562 2.134163 2.641481 3.146593 3.842656 29 H 1.088579 2.145738 2.710204 2.553129 3.738072 30 H 2.159330 1.088813 2.056827 4.371207 4.812515 31 H 2.154615 1.082688 1.991536 4.730474 4.875705 32 H 2.639504 1.937036 0.947390 5.061204 6.052666 26 27 28 29 30 26 H 0.000000 27 H 1.741835 0.000000 28 H 3.057595 2.511239 0.000000 29 H 2.504111 3.051022 1.746347 0.000000 30 H 2.548596 3.119945 3.041167 2.493882 0.000000 31 H 3.080023 2.574892 2.488857 3.045835 1.750103 32 H 4.257372 4.550008 2.941336 2.514442 2.310497 31 32 31 H 0.000000 32 H 2.790880 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.455006 -0.899099 -0.633737 2 8 0 5.176177 -0.289332 0.380195 3 7 0 -1.211222 0.662601 0.602174 4 6 0 0.079673 0.842814 0.293746 5 6 0 1.025677 -0.167966 0.073464 6 7 0 1.001592 -1.555154 0.146083 7 6 0 2.181839 -1.915547 -0.171739 8 7 0 3.033246 -0.866414 -0.452051 9 6 0 2.292593 0.259763 -0.270483 10 7 0 2.713397 1.510430 -0.389555 11 6 0 1.735795 2.370275 -0.153310 12 7 0 0.487108 2.117594 0.174976 13 1 0 4.741982 -1.938365 -0.646096 14 1 0 -1.651918 1.506421 0.897515 15 6 0 -1.789567 -0.590354 1.053806 16 1 0 2.530196 -2.928070 -0.217861 17 1 0 1.997140 3.411143 -0.217184 18 1 0 4.690977 -0.449087 -1.587381 19 1 0 5.072168 0.651510 0.320092 20 6 0 -3.310349 -0.487966 1.122405 21 6 0 -3.980925 -0.255055 -0.236414 22 6 0 -5.502228 -0.231712 -0.130077 23 8 0 -6.121202 0.049959 -1.358561 24 1 0 -1.500836 -1.369531 0.366578 25 1 0 -1.397636 -0.863872 2.032358 26 1 0 -3.676920 -1.414670 1.555848 27 1 0 -3.591595 0.306091 1.812156 28 1 0 -3.650358 0.681244 -0.670208 29 1 0 -3.681707 -1.046706 -0.921076 30 1 0 -5.866721 -1.174678 0.274240 31 1 0 -5.819007 0.553797 0.544342 32 1 0 -5.929504 -0.644557 -1.973743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025450 0.1823018 0.1687605 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1193.6664519329 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.59D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998409 0.056030 0.000676 0.006345 Ang= 6.47 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) = -809.386431744 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0013 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 0.010597594 -0.008247157 0.000294526 2 8 -0.005836853 -0.000601316 -0.002280740 3 7 -0.003500760 0.000832736 0.002269809 4 6 0.009638130 0.001630862 0.001746986 5 6 -0.001945851 -0.001030138 0.001304888 6 7 -0.001952905 0.002460976 -0.006073552 7 6 0.006174138 -0.000191954 0.006251532 8 7 -0.011118060 0.005072901 0.004596363 9 6 0.001831215 0.000638494 -0.001930391 10 7 -0.000514343 0.005503976 -0.000610479 11 6 0.002813889 -0.006240481 0.002905003 12 7 -0.005385351 -0.002635268 -0.002362330 13 1 0.002017793 -0.001358582 -0.000865494 14 1 -0.000765732 0.001073225 -0.001276493 15 6 -0.001757435 0.000787462 0.000909161 16 1 -0.000363054 0.000246041 -0.000071116 17 1 0.000185803 0.000138012 -0.000781916 18 1 0.000675642 -0.000022316 -0.001521968 19 1 -0.000583617 0.002361637 -0.000865811 20 6 0.001095182 -0.000087740 -0.002262810 21 6 -0.002235511 0.000094106 0.002821178 22 6 0.001206135 0.000171997 -0.001929022 23 8 -0.000174140 -0.000582944 0.000672336 24 1 -0.000244988 -0.000808652 -0.000169390 25 1 0.000232633 0.000321442 -0.001107699 26 1 -0.000515615 0.000397126 0.000366163 27 1 -0.000187270 0.000003096 0.000432447 28 1 0.000530834 -0.000038855 -0.000592098 29 1 0.000549213 -0.000108033 -0.000616111 30 1 -0.000304365 0.000030306 0.000349207 31 1 -0.000170336 -0.000056314 0.000259563 32 1 0.000007985 0.000245358 0.000138260 ------------------------------------------------------------------- Cartesian Forces: Max 0.011118060 RMS 0.002936544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011053295 RMS 0.001727196 Search for a local minimum. Step number 16 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 DE= 4.73D-04 DEPred=-6.89D-04 R=-6.86D-01 Trust test=-6.86D-01 RLast= 1.58D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00241 0.00260 0.00319 0.00557 Eigenvalues --- 0.00630 0.01043 0.01339 0.01471 0.01659 Eigenvalues --- 0.01788 0.02075 0.02192 0.02226 0.02346 Eigenvalues --- 0.02753 0.03316 0.03480 0.03533 0.04355 Eigenvalues --- 0.04728 0.04783 0.04855 0.05449 0.05718 Eigenvalues --- 0.05991 0.06327 0.07417 0.07882 0.08227 Eigenvalues --- 0.08511 0.09219 0.11731 0.12075 0.12168 Eigenvalues --- 0.12350 0.12714 0.13988 0.15240 0.15258 Eigenvalues --- 0.15990 0.16044 0.16350 0.16647 0.19795 Eigenvalues --- 0.21924 0.21960 0.22159 0.22223 0.22670 Eigenvalues --- 0.23580 0.23795 0.24956 0.25682 0.27228 Eigenvalues --- 0.27954 0.28370 0.28905 0.29373 0.30486 Eigenvalues --- 0.33666 0.33720 0.33732 0.33771 0.33782 Eigenvalues --- 0.33830 0.33851 0.33912 0.34069 0.34580 Eigenvalues --- 0.35510 0.37598 0.38073 0.38365 0.38761 Eigenvalues --- 0.39791 0.41089 0.41455 0.42689 0.43315 Eigenvalues --- 0.46093 0.49332 0.49592 0.50058 0.51049 Eigenvalues --- 0.55863 0.62117 0.66946 0.69983 0.73188 RFO step: Lambda=-6.39777779D-04 EMin= 1.49899530D-03 Quartic linear search produced a step of -0.47455. Iteration 1 RMS(Cart)= 0.06635998 RMS(Int)= 0.00701925 Iteration 2 RMS(Cart)= 0.01297519 RMS(Int)= 0.00060741 Iteration 3 RMS(Cart)= 0.00021501 RMS(Int)= 0.00059109 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00059109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61845 -0.00514 0.00186 -0.00846 -0.00660 2.61185 R2 2.70929 0.00905 0.00718 0.00731 0.01449 2.72379 R3 2.03756 0.00074 0.00067 0.00007 0.00075 2.03831 R4 2.04198 0.00151 -0.00019 0.00251 0.00232 2.04430 R5 1.79237 0.00172 0.00048 0.00068 0.00116 1.79353 R6 2.53111 0.00653 0.00001 0.00586 0.00587 2.53698 R7 1.88355 0.00064 -0.00116 0.00151 0.00035 1.88390 R8 2.74391 0.00155 0.00022 0.00177 0.00199 2.74590 R9 2.64907 0.00058 -0.00054 0.00529 0.00475 2.65383 R10 2.53898 -0.00484 -0.00226 -0.00745 -0.00970 2.52928 R11 2.62539 -0.00059 -0.00028 -0.00156 -0.00171 2.62368 R12 2.60914 0.00123 0.00229 -0.00358 -0.00128 2.60787 R13 2.40811 0.00308 0.00195 0.00146 0.00345 2.41155 R14 2.60765 -0.00388 -0.00337 -0.00279 -0.00626 2.60139 R15 2.02534 -0.00014 -0.00031 0.00026 -0.00005 2.02529 R16 2.57017 0.00073 0.00318 -0.00128 0.00180 2.57197 R17 2.50374 0.00048 -0.00153 0.00560 0.00406 2.50781 R18 2.50048 -0.00537 -0.00194 -0.00796 -0.00989 2.49059 R19 2.48615 0.00227 0.00131 0.00468 0.00601 2.49215 R20 2.03160 0.00007 -0.00026 0.00080 0.00054 2.03214 R21 2.88328 0.00028 0.00049 -0.00035 0.00014 2.88343 R22 2.03772 0.00072 0.00235 -0.00023 0.00213 2.03985 R23 2.05797 -0.00117 -0.00222 -0.00098 -0.00320 2.05477 R24 2.89709 -0.00116 -0.00191 -0.00034 -0.00225 2.89484 R25 2.05366 0.00029 0.00035 -0.00005 0.00030 2.05396 R26 2.05744 0.00029 0.00038 -0.00033 0.00004 2.05749 R27 2.88220 -0.00043 -0.00037 -0.00042 -0.00079 2.88141 R28 2.04764 0.00050 0.00150 -0.00044 0.00106 2.04870 R29 2.05712 0.00050 0.00077 -0.00012 0.00066 2.05777 R30 2.65346 -0.00089 -0.00134 -0.00042 -0.00177 2.65170 R31 2.05756 0.00027 0.00053 -0.00026 0.00027 2.05783 R32 2.04598 0.00013 0.00049 -0.00046 0.00003 2.04602 R33 1.79031 -0.00027 0.00030 -0.00099 -0.00069 1.78962 A1 1.99695 -0.01105 -0.00980 -0.01807 -0.02785 1.96910 A2 1.86923 0.00192 -0.00567 0.00384 -0.00179 1.86744 A3 1.92716 0.00420 0.01249 0.00221 0.01470 1.94186 A4 1.86227 0.00517 0.01414 0.00563 0.01973 1.88200 A5 1.89537 0.00174 -0.01070 0.00825 -0.00250 1.89287 A6 1.91046 -0.00178 0.00013 -0.00150 -0.00148 1.90898 A7 1.91036 -0.00262 0.00211 -0.00692 -0.00481 1.90555 A8 1.96108 -0.00014 0.01343 -0.00379 0.01385 1.97493 A9 2.17925 0.00246 0.01251 0.00460 0.02114 2.20039 A10 2.05133 -0.00184 0.01266 -0.00734 0.00945 2.06078 A11 2.20131 0.00058 -0.00247 -0.00231 -0.00476 2.19655 A12 2.02671 -0.00016 0.00143 0.00198 0.00343 2.03013 A13 2.05510 -0.00043 0.00107 0.00026 0.00132 2.05642 A14 2.34624 0.00102 -0.00250 0.00264 0.00015 2.34640 A15 2.02083 -0.00081 -0.00010 -0.00202 -0.00215 2.01868 A16 1.91585 -0.00019 0.00268 -0.00057 0.00213 1.91798 A17 1.82688 -0.00109 -0.00161 -0.00028 -0.00188 1.82500 A18 1.99007 0.00123 0.00070 0.00008 0.00058 1.99065 A19 2.18824 -0.00103 -0.00124 -0.00127 -0.00244 2.18580 A20 2.10479 -0.00018 0.00051 0.00135 0.00194 2.10674 A21 2.23989 0.00138 -0.01011 0.01065 0.00156 2.24145 A22 2.18441 -0.00128 0.01582 -0.00825 0.00821 2.19262 A23 1.84048 -0.00000 0.00239 -0.00110 0.00161 1.84209 A24 1.85087 0.00007 -0.00391 0.00207 -0.00203 1.84885 A25 2.22213 0.00001 -0.00165 0.00096 -0.00063 2.22150 A26 2.21013 -0.00008 0.00557 -0.00305 0.00265 2.21278 A27 1.94197 -0.00034 0.00149 -0.00074 0.00072 1.94269 A28 2.24079 0.00037 0.00007 0.00038 0.00043 2.24122 A29 2.02521 -0.00017 -0.00072 0.00358 0.00284 2.02805 A30 2.01696 -0.00017 0.00074 -0.00380 -0.00307 2.01388 A31 2.08531 0.00122 -0.00079 0.00125 0.00047 2.08578 A32 1.93166 -0.00034 -0.00104 0.00087 -0.00018 1.93148 A33 1.89510 0.00045 0.00560 0.00148 0.00708 1.90217 A34 1.93143 -0.00007 -0.00376 -0.00064 -0.00440 1.92702 A35 1.92200 -0.00002 0.00000 0.00002 0.00002 1.92202 A36 1.91258 0.00020 0.00089 -0.00175 -0.00085 1.91173 A37 1.87006 -0.00021 -0.00169 0.00003 -0.00166 1.86840 A38 1.98922 0.00029 0.00039 0.00260 0.00299 1.99221 A39 1.87226 0.00022 0.00205 -0.00129 0.00077 1.87303 A40 1.91230 -0.00031 -0.00221 0.00034 -0.00188 1.91042 A41 1.91295 -0.00020 -0.00023 -0.00127 -0.00150 1.91145 A42 1.91529 0.00018 0.00151 -0.00000 0.00151 1.91680 A43 1.85679 -0.00022 -0.00166 -0.00062 -0.00229 1.85450 A44 1.95716 0.00064 0.00244 -0.00037 0.00207 1.95923 A45 1.93122 -0.00000 0.00219 0.00080 0.00298 1.93420 A46 1.90366 -0.00004 0.00072 -0.00002 0.00069 1.90435 A47 1.89545 -0.00023 -0.00217 0.00038 -0.00179 1.89366 A48 1.90620 -0.00018 -0.00007 0.00008 0.00001 1.90621 A49 1.86790 -0.00024 -0.00343 -0.00089 -0.00431 1.86358 A50 1.96250 0.00024 -0.00035 0.00110 0.00075 1.96325 A51 1.92468 -0.00001 -0.00030 0.00023 -0.00007 1.92461 A52 1.92450 -0.00013 -0.00016 -0.00040 -0.00056 1.92394 A53 1.92948 0.00000 0.00068 0.00025 0.00093 1.93041 A54 1.84467 0.00004 0.00145 -0.00073 0.00072 1.84539 A55 1.87452 -0.00016 -0.00130 -0.00058 -0.00188 1.87264 A56 1.90906 0.00011 0.00065 0.00041 0.00106 1.91013 D1 -1.26190 0.00197 0.04450 0.02132 0.06583 -1.19606 D2 2.96138 0.00075 0.03647 0.02237 0.05883 3.02022 D3 0.88255 -0.00060 0.03277 0.02064 0.05341 0.93596 D4 -1.92938 0.00022 0.23495 -0.07832 0.15663 -1.77275 D5 0.97676 0.00084 0.31647 -0.07030 0.24620 1.22296 D6 0.13448 -0.00036 0.23153 -0.08030 0.15115 0.28563 D7 3.04062 0.00026 0.31305 -0.07228 0.24072 -3.00184 D8 2.19225 0.00123 0.23357 -0.07475 0.15885 2.35110 D9 -1.18479 0.00185 0.31509 -0.06674 0.24842 -0.93637 D10 2.93476 0.00101 0.05812 0.00754 0.06548 3.00024 D11 -0.21917 0.00069 0.06401 0.00062 0.06449 -0.15468 D12 0.25383 0.00045 -0.08676 0.02519 -0.06143 0.19240 D13 -2.90010 0.00013 -0.08087 0.01827 -0.06241 -2.96251 D14 -3.00123 0.00059 0.01025 0.01866 0.02864 -2.97260 D15 -0.88966 0.00065 0.01323 0.02017 0.03312 -0.85654 D16 1.15821 0.00062 0.01235 0.02072 0.03280 1.19101 D17 0.62244 -0.00047 -0.14142 0.03608 -0.10507 0.51737 D18 2.73401 -0.00041 -0.13845 0.03759 -0.10058 2.63343 D19 -1.50130 -0.00044 -0.13933 0.03815 -0.10090 -1.60220 D20 -0.05878 0.00059 0.01711 -0.00256 0.01444 -0.04434 D21 3.11030 -0.00032 0.01099 -0.00490 0.00611 3.11641 D22 3.09534 0.00091 0.01113 0.00445 0.01542 3.11076 D23 -0.01877 0.00000 0.00501 0.00211 0.00709 -0.01168 D24 -3.11732 -0.00003 -0.00827 0.00205 -0.00627 -3.12360 D25 0.01301 -0.00032 -0.00289 -0.00428 -0.00722 0.00579 D26 3.14138 0.00094 0.00024 0.00737 0.00760 -3.13421 D27 -0.02651 0.00180 0.00608 0.00959 0.01553 -0.01098 D28 -3.12805 -0.00006 -0.00520 -0.00402 -0.00925 -3.13730 D29 0.02352 -0.00009 -0.00661 -0.00200 -0.00848 0.01504 D30 0.03439 -0.00077 -0.00981 -0.00585 -0.01556 0.01883 D31 -3.09722 -0.00080 -0.01122 -0.00383 -0.01479 -3.11201 D32 0.00842 -0.00216 0.00002 -0.00984 -0.00973 -0.00131 D33 3.13641 -0.00006 -0.00235 0.00385 0.00191 3.13832 D34 2.95503 0.00208 0.06340 0.01207 0.07661 3.03164 D35 0.01263 0.00174 -0.00609 0.00644 0.00036 0.01299 D36 -0.17368 0.00009 0.06567 -0.00087 0.06558 -0.10809 D37 -3.11608 -0.00025 -0.00382 -0.00650 -0.01066 -3.12674 D38 -2.97847 -0.00118 -0.05630 -0.00809 -0.06322 -3.04168 D39 0.15324 -0.00115 -0.05494 -0.01006 -0.06401 0.08923 D40 -0.02788 -0.00047 0.00931 0.00005 0.00931 -0.01857 D41 3.10383 -0.00045 0.01067 -0.00191 0.00852 3.11234 D42 -0.01877 0.00045 0.00505 0.00355 0.00847 -0.01030 D43 3.13477 0.00042 0.00340 0.00593 0.00943 -3.13899 D44 0.01133 -0.00085 -0.00237 -0.00614 -0.00844 0.00289 D45 3.12863 0.00073 0.00398 0.00253 0.00659 3.13522 D46 -0.00973 0.00082 0.00161 0.00687 0.00852 -0.00122 D47 -3.12713 -0.00076 -0.00471 -0.00185 -0.00648 -3.13361 D48 1.11536 0.00029 0.01754 -0.00429 0.01325 1.12860 D49 -3.04689 0.00038 0.01896 -0.00516 0.01380 -3.03309 D50 -1.03818 0.00008 0.01697 -0.00641 0.01057 -1.02761 D51 -0.98019 -0.00004 0.01121 -0.00670 0.00452 -0.97567 D52 1.14075 0.00004 0.01264 -0.00756 0.00507 1.14582 D53 -3.13372 -0.00025 0.01065 -0.00882 0.00184 -3.13189 D54 -3.03304 0.00011 0.01273 -0.00570 0.00703 -3.02601 D55 -0.91210 0.00019 0.01415 -0.00657 0.00759 -0.90451 D56 1.09661 -0.00010 0.01217 -0.00782 0.00435 1.10096 D57 3.08981 0.00013 0.00109 0.00480 0.00589 3.09570 D58 -1.07416 0.00028 0.00155 0.00559 0.00714 -1.06702 D59 0.97611 -0.00003 -0.00091 0.00496 0.00405 0.98016 D60 0.99157 -0.00020 -0.00165 0.00563 0.00398 0.99555 D61 3.11078 -0.00005 -0.00118 0.00641 0.00523 3.11601 D62 -1.12213 -0.00036 -0.00365 0.00579 0.00214 -1.11999 D63 -1.04146 0.00008 -0.00037 0.00711 0.00674 -1.03472 D64 1.07775 0.00022 0.00010 0.00790 0.00800 1.08574 D65 3.12802 -0.00009 -0.00237 0.00727 0.00491 3.13293 D66 3.08773 0.00000 0.00092 0.00416 0.00508 3.09281 D67 -1.03330 0.00017 0.00132 0.00546 0.00678 -1.02651 D68 1.03392 -0.00012 -0.00057 0.00465 0.00408 1.03800 D69 0.94811 -0.00026 -0.00194 0.00314 0.00119 0.94930 D70 3.11027 -0.00009 -0.00153 0.00443 0.00289 3.11316 D71 -1.10570 -0.00038 -0.00343 0.00362 0.00019 -1.10551 D72 -1.08322 0.00025 0.00337 0.00395 0.00732 -1.07590 D73 1.07894 0.00042 0.00378 0.00524 0.00902 1.08795 D74 -3.13703 0.00013 0.00189 0.00443 0.00631 -3.13072 D75 1.11343 0.00005 0.01069 -0.00234 0.00835 1.12178 D76 -1.04606 -0.00011 0.01083 -0.00363 0.00720 -1.03886 D77 -3.06922 0.00006 0.01122 -0.00267 0.00855 -3.06067 Item Value Threshold Converged? Maximum Force 0.011053 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.406747 0.001800 NO RMS Displacement 0.074624 0.001200 NO Predicted change in Energy=-1.156370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.804129 -5.293693 1.196724 2 8 0 7.219322 -5.345738 2.513992 3 7 0 2.826465 -0.781205 0.935007 4 6 0 4.031229 -1.360454 1.058921 5 6 0 4.292795 -2.738320 0.986434 6 7 0 3.504542 -3.870482 0.829920 7 6 0 4.331271 -4.842410 0.850039 8 7 0 5.643927 -4.459336 1.008809 9 6 0 5.617894 -3.102524 1.112656 10 7 0 6.656841 -2.300494 1.308766 11 6 0 6.283364 -1.037764 1.364022 12 7 0 5.068232 -0.537134 1.254319 13 1 0 6.537990 -6.298897 0.910069 14 1 0 2.836651 0.193373 1.144621 15 6 0 1.544732 -1.465685 0.927426 16 1 0 4.070743 -5.877836 0.757085 17 1 0 7.065516 -0.318050 1.527271 18 1 0 7.593383 -4.933275 0.550611 19 1 0 7.562806 -4.497747 2.766400 20 6 0 0.425147 -0.507946 0.530604 21 6 0 0.533585 0.023552 -0.902020 22 6 0 -0.639055 0.924345 -1.274089 23 8 0 -0.513228 1.464106 -2.563215 24 1 0 1.591284 -2.290701 0.232897 25 1 0 1.333383 -1.885767 1.907815 26 1 0 -0.514338 -1.041342 0.649905 27 1 0 0.394250 0.324342 1.231871 28 1 0 1.452844 0.582114 -1.037279 29 1 0 0.572493 -0.817665 -1.592384 30 1 0 -1.577883 0.381396 -1.175928 31 1 0 -0.686555 1.773232 -0.603728 32 1 0 -0.538759 0.765003 -3.201543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.382132 0.000000 3 N 6.021034 6.528809 0.000000 4 C 4.814388 5.306945 1.342513 0.000000 5 C 3.589005 4.206736 2.446031 1.404345 0.000000 6 N 3.612111 4.337288 3.164564 2.574894 1.388391 7 C 2.537493 3.370893 4.331864 3.501096 2.108857 8 N 1.441365 2.352266 4.633809 3.493762 2.188140 9 C 2.493079 3.091977 3.634853 2.356948 1.380023 10 N 2.998915 3.323021 4.137598 2.799989 2.425759 11 C 4.290934 4.555995 3.492854 2.295502 2.645151 12 N 5.063744 5.416330 2.277510 1.338436 2.349102 13 H 1.078626 1.986276 6.649884 5.540237 4.210041 14 H 6.771373 7.194772 0.996918 1.961821 3.277225 15 C 6.510563 7.054997 1.453069 2.492194 3.029015 16 H 2.829471 3.644641 5.249336 4.527627 3.155704 17 H 4.993457 5.125907 4.305212 3.242354 3.719972 18 H 1.081797 2.040812 6.333321 5.070737 3.987688 19 H 1.916508 0.949094 6.292822 5.022960 4.117867 20 C 8.002406 8.573148 2.450416 3.742955 4.487878 21 C 8.485137 9.230249 3.046244 4.241966 5.032480 22 C 10.008491 10.743258 4.449588 5.698666 6.545855 23 O 10.646535 11.486703 5.332216 6.461431 7.304672 24 H 6.092674 6.797901 2.072971 2.738796 2.840130 25 H 6.484495 6.854425 2.096594 2.876621 3.214640 26 H 8.481831 9.045007 3.363022 4.575074 5.108964 27 H 8.523503 8.965225 2.688128 4.011990 4.963748 28 H 8.255430 9.000179 2.763220 3.849116 4.815186 29 H 8.163776 9.030289 3.386654 4.391684 4.917303 30 H 10.396837 11.126832 5.020554 6.284164 6.990943 31 H 10.454349 11.086154 4.608054 5.902701 6.904828 32 H 10.486685 11.410361 5.552165 6.599539 7.290839 6 7 8 9 10 6 N 0.000000 7 C 1.276138 0.000000 8 N 2.226144 1.376597 0.000000 9 C 2.266264 2.179809 1.361029 0.000000 10 N 3.554032 3.475636 2.403449 1.327074 0.000000 11 C 4.003923 4.306991 3.498887 2.183865 1.317962 12 N 3.706271 4.386565 3.971821 2.627436 2.374043 13 H 3.886570 2.644724 2.047702 3.332329 4.019989 14 H 4.130380 5.261157 5.435710 4.312687 4.565104 15 C 3.103774 4.378705 5.076610 4.393654 5.193841 16 H 2.086949 1.071738 2.133170 3.197258 4.448554 17 H 5.078052 5.329594 4.409078 3.165567 2.035889 18 H 4.233930 3.277085 2.057898 2.751382 2.895419 19 H 4.540145 3.772804 2.602441 2.909329 2.788079 20 C 4.569345 5.843579 6.563370 5.833972 6.530909 21 C 5.195162 6.416363 7.061384 6.299323 6.912528 22 C 6.677321 7.903893 8.583210 7.814194 8.384559 23 O 7.490906 8.653994 9.260511 8.482735 8.976321 24 H 2.551999 3.794681 4.661430 4.200787 5.178557 25 H 3.132872 4.341424 5.100222 4.524357 5.373088 26 H 4.918114 6.161826 7.052356 6.485898 7.310634 27 H 5.237560 6.507016 7.105804 6.248526 6.790857 28 H 5.246095 6.424389 6.867887 5.962082 6.394916 29 H 4.876901 6.024319 6.763684 6.163919 6.901794 30 H 6.923362 8.143143 8.964390 8.315919 9.009823 31 H 7.174410 8.429635 9.028853 8.152610 8.612686 32 H 7.354502 8.460236 9.123946 8.454257 9.028667 11 12 13 14 15 11 C 0.000000 12 N 1.318791 0.000000 13 H 5.286816 5.956224 0.000000 14 H 3.666561 2.350666 7.476931 0.000000 15 C 4.777904 3.658431 6.949307 2.113930 0.000000 16 H 5.356338 5.455760 2.507590 6.207475 5.086927 17 H 1.075361 2.027719 6.035706 4.276831 5.670621 18 H 4.189606 5.118364 1.762948 7.018681 6.982289 19 H 3.946532 4.918916 2.782149 6.853708 6.985158 20 C 5.940875 4.699240 8.428876 2.585385 1.525844 21 C 6.270670 5.052444 8.905611 3.085724 2.566539 22 C 7.663510 6.411076 10.414209 4.297093 3.915078 23 O 8.238701 7.052037 11.047515 5.156015 5.000345 24 H 4.986472 4.025850 6.402663 2.924517 1.079440 25 H 5.051449 4.024297 6.896314 2.676771 1.087336 26 H 6.835110 5.637786 8.800279 3.605328 2.120579 27 H 6.046029 4.752764 9.039712 2.447466 2.149533 28 H 5.632422 4.424384 8.774918 2.612801 2.839364 29 H 6.434503 5.328610 8.478994 3.693211 2.777521 30 H 8.382396 7.135870 10.716580 4.990832 4.193630 31 H 7.768752 6.473617 10.938231 4.238592 4.220623 32 H 8.404506 7.279328 10.811310 5.532567 5.134715 16 17 18 19 20 16 H 0.000000 17 H 6.361845 0.000000 18 H 3.652920 4.746874 0.000000 19 H 4.258697 4.387779 2.258394 0.000000 20 C 6.494411 6.717433 8.424224 8.477232 0.000000 21 C 7.077464 6.977412 8.747630 9.127398 1.531882 22 C 8.519244 8.291657 10.267146 10.629917 2.537893 23 O 9.270452 8.794630 10.786081 11.365333 3.786985 24 H 4.392040 5.961038 6.565770 6.851916 2.150981 25 H 4.975332 5.954822 7.093442 6.809208 2.149416 26 H 6.665293 7.664666 8.994006 9.036954 1.086911 27 H 7.225582 6.708631 8.940592 8.774709 1.088776 28 H 7.197505 6.236129 8.405185 8.809347 2.168559 29 H 6.585065 7.220888 8.415675 9.022554 2.150515 30 H 8.649941 9.083218 10.739589 11.086034 2.777645 31 H 9.111670 8.307179 10.717608 10.896554 2.779635 32 H 9.002530 9.019961 10.615120 11.355537 4.059364 21 22 23 24 25 21 C 0.000000 22 C 1.524778 0.000000 23 O 2.435278 1.403218 0.000000 24 H 2.786132 4.193083 5.132815 0.000000 25 H 3.490035 4.680999 5.884023 1.742364 0.000000 26 H 2.154208 2.753404 4.074483 2.483635 2.389448 27 H 2.159486 2.776248 4.065126 3.044551 2.494685 28 H 1.084123 2.132895 2.640422 3.144134 3.844253 29 H 1.088927 2.145637 2.706987 2.557230 3.737805 30 H 2.159021 1.088957 2.056773 4.378186 4.808842 31 H 2.153857 1.082705 1.991278 4.733292 4.876092 32 H 2.643384 1.936628 0.947027 5.066537 6.052853 26 27 28 29 30 26 H 0.000000 27 H 1.740490 0.000000 28 H 3.058104 2.517162 0.000000 29 H 2.501818 3.051617 1.744288 0.000000 30 H 2.547347 3.112885 3.040528 2.497057 0.000000 31 H 3.085949 2.576208 2.486716 3.045552 1.749024 32 H 4.254072 4.551906 2.946858 2.515773 2.308690 31 32 31 H 0.000000 32 H 2.790522 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.469601 -0.812974 -0.719416 2 8 0 5.222816 -0.434821 0.376009 3 7 0 -1.214285 0.618566 0.657898 4 6 0 0.070225 0.835072 0.333092 5 6 0 1.035177 -0.155628 0.089029 6 7 0 1.036558 -1.543292 0.133929 7 6 0 2.226778 -1.873570 -0.186729 8 7 0 3.053020 -0.805283 -0.453387 9 6 0 2.288621 0.304122 -0.260217 10 7 0 2.678812 1.567500 -0.373139 11 6 0 1.689495 2.399177 -0.115093 12 7 0 0.446532 2.114664 0.221516 13 1 0 4.754263 -1.824232 -0.963874 14 1 0 -1.699568 1.450928 0.913860 15 6 0 -1.797630 -0.657133 1.036989 16 1 0 2.593036 -2.878603 -0.252951 17 1 0 1.921713 3.447279 -0.178013 18 1 0 4.662069 -0.170742 -1.568403 19 1 0 5.076257 0.486175 0.552269 20 6 0 -3.318769 -0.555911 1.100943 21 6 0 -3.984786 -0.266569 -0.247895 22 6 0 -5.505921 -0.237941 -0.146521 23 8 0 -6.118993 0.088450 -1.365795 24 1 0 -1.505202 -1.405181 0.315809 25 1 0 -1.413682 -0.977725 2.002444 26 1 0 -3.689511 -1.498953 1.494131 27 1 0 -3.601389 0.207782 1.823669 28 1 0 -3.648751 0.683469 -0.647684 29 1 0 -3.687595 -1.031525 -0.963632 30 1 0 -5.877246 -1.191460 0.225966 31 1 0 -5.820225 0.525620 0.553790 32 1 0 -5.935952 -0.588832 -2.001912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1931094 0.1813874 0.1680776 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1191.7657347863 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.57D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999226 0.039078 0.000771 0.004340 Ang= 4.51 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999849 -0.017266 0.000083 -0.002027 Ang= -1.99 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) = -809.387690243 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0013 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 0.002940059 -0.002217988 0.000668669 2 8 -0.000646219 -0.000111218 0.000598879 3 7 0.000008032 -0.000173948 0.000430412 4 6 0.001764614 0.001353382 -0.000069010 5 6 -0.001491979 -0.000596362 0.000792367 6 7 -0.001293207 0.001674993 -0.002722783 7 6 0.004046807 0.000087530 0.003102179 8 7 -0.005037627 -0.000294968 -0.001381893 9 6 0.001503778 0.000658375 -0.000748689 10 7 -0.000489701 0.000693486 0.000660362 11 6 0.000968931 -0.001596723 0.000802247 12 7 -0.002141464 -0.000920616 -0.000514039 13 1 0.000127774 0.000024766 -0.000816591 14 1 -0.000231496 -0.000250048 -0.000308129 15 6 -0.000090482 0.000426405 0.000866724 16 1 -0.000148747 0.000206504 0.000021072 17 1 0.000060207 -0.000149752 -0.000276984 18 1 -0.000828599 0.000624003 -0.000198704 19 1 0.000783796 0.000741555 -0.000290658 20 6 0.000657043 0.000017435 -0.001410882 21 6 -0.001165589 0.000013735 0.001512407 22 6 0.000617700 0.000046264 -0.001110991 23 8 -0.000076931 -0.000077758 0.000505591 24 1 0.000276147 -0.000287405 -0.000062357 25 1 -0.000093820 -0.000026857 -0.000363142 26 1 -0.000271259 0.000225547 0.000312331 27 1 -0.000102491 0.000103220 0.000311465 28 1 0.000355838 -0.000022314 -0.000265169 29 1 0.000294977 -0.000091332 -0.000361922 30 1 -0.000232088 -0.000020279 0.000194735 31 1 -0.000085030 0.000029199 0.000210673 32 1 0.000021025 -0.000088828 -0.000088174 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037627 RMS 0.001100385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002618429 RMS 0.000525028 Search for a local minimum. Step number 17 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 15 17 DE= -7.85D-04 DEPred=-1.16D-03 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 2.5227D+00 3.0543D+00 Trust test= 6.79D-01 RLast= 1.02D+00 DXMaxT set to 2.52D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00243 0.00260 0.00319 0.00509 Eigenvalues --- 0.00622 0.01037 0.01333 0.01438 0.01589 Eigenvalues --- 0.01788 0.02073 0.02186 0.02223 0.02352 Eigenvalues --- 0.02766 0.03309 0.03476 0.03515 0.04357 Eigenvalues --- 0.04723 0.04784 0.04850 0.05452 0.05724 Eigenvalues --- 0.05986 0.06398 0.07204 0.07921 0.08251 Eigenvalues --- 0.08546 0.09229 0.11729 0.12060 0.12213 Eigenvalues --- 0.12424 0.12708 0.13993 0.15427 0.15689 Eigenvalues --- 0.15958 0.16057 0.16379 0.16572 0.19553 Eigenvalues --- 0.21839 0.21933 0.21957 0.22179 0.22674 Eigenvalues --- 0.23639 0.23952 0.24978 0.25681 0.26728 Eigenvalues --- 0.27396 0.28427 0.28802 0.29219 0.30256 Eigenvalues --- 0.33674 0.33723 0.33742 0.33760 0.33792 Eigenvalues --- 0.33837 0.33889 0.33925 0.34047 0.34591 Eigenvalues --- 0.36093 0.37670 0.38260 0.38364 0.38730 Eigenvalues --- 0.40005 0.40554 0.41473 0.41803 0.44141 Eigenvalues --- 0.45335 0.49259 0.49522 0.49756 0.51617 Eigenvalues --- 0.54992 0.62031 0.66558 0.69866 0.71717 RFO step: Lambda=-3.98902926D-04 EMin= 3.63898666D-04 Quartic linear search produced a step of 0.21514. Iteration 1 RMS(Cart)= 0.08287926 RMS(Int)= 0.00310802 Iteration 2 RMS(Cart)= 0.00410144 RMS(Int)= 0.00016659 Iteration 3 RMS(Cart)= 0.00001201 RMS(Int)= 0.00016642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61185 0.00031 -0.00226 -0.00062 -0.00288 2.60897 R2 2.72379 0.00245 -0.00014 0.00716 0.00702 2.73080 R3 2.03831 0.00016 -0.00014 0.00036 0.00021 2.03852 R4 2.04430 -0.00028 0.00059 0.00023 0.00082 2.04512 R5 1.79353 0.00087 0.00003 0.00118 0.00121 1.79474 R6 2.53698 -0.00000 0.00126 0.00011 0.00137 2.53835 R7 1.88390 -0.00031 0.00060 -0.00001 0.00059 1.88449 R8 2.74590 -0.00021 0.00033 -0.00000 0.00033 2.74623 R9 2.65383 -0.00008 0.00127 0.00005 0.00131 2.65514 R10 2.52928 -0.00174 -0.00106 -0.00351 -0.00457 2.52471 R11 2.62368 -0.00061 -0.00024 -0.00132 -0.00160 2.62208 R12 2.60787 0.00065 -0.00131 -0.00043 -0.00174 2.60612 R13 2.41155 0.00198 -0.00014 0.00288 0.00272 2.41427 R14 2.60139 -0.00262 0.00018 -0.00565 -0.00544 2.59595 R15 2.02529 -0.00017 0.00013 -0.00055 -0.00042 2.02487 R16 2.57197 -0.00016 -0.00106 -0.00301 -0.00403 2.56794 R17 2.50781 -0.00061 0.00157 0.00069 0.00226 2.51006 R18 2.49059 -0.00144 -0.00125 -0.00321 -0.00446 2.48613 R19 2.49215 0.00094 0.00070 0.00146 0.00215 2.49431 R20 2.03214 -0.00010 0.00023 -0.00003 0.00020 2.03234 R21 2.88343 0.00012 -0.00019 0.00014 -0.00005 2.88338 R22 2.03985 0.00027 -0.00061 0.00011 -0.00050 2.03934 R23 2.05477 -0.00030 0.00032 -0.00044 -0.00012 2.05465 R24 2.89484 -0.00065 0.00038 -0.00196 -0.00157 2.89326 R25 2.05396 0.00016 -0.00009 0.00032 0.00023 2.05419 R26 2.05749 0.00028 -0.00016 0.00058 0.00042 2.05791 R27 2.88141 -0.00018 -0.00000 -0.00067 -0.00067 2.88074 R28 2.04870 0.00032 -0.00045 0.00049 0.00004 2.04874 R29 2.05777 0.00031 -0.00021 0.00062 0.00041 2.05818 R30 2.65170 -0.00045 0.00023 -0.00087 -0.00064 2.65106 R31 2.05783 0.00023 -0.00018 0.00041 0.00023 2.05806 R32 2.04602 0.00016 -0.00022 0.00020 -0.00002 2.04600 R33 1.78962 0.00012 -0.00028 -0.00030 -0.00058 1.78904 A1 1.96910 -0.00007 -0.00155 -0.00362 -0.00518 1.96392 A2 1.86744 0.00082 0.00219 0.01549 0.01768 1.88512 A3 1.94186 0.00031 -0.00250 -0.00127 -0.00378 1.93808 A4 1.88200 0.00003 -0.00217 -0.00221 -0.00437 1.87764 A5 1.89287 -0.00106 0.00431 -0.00531 -0.00102 1.89185 A6 1.90898 -0.00000 -0.00038 -0.00293 -0.00331 1.90568 A7 1.90555 -0.00067 -0.00199 -0.00471 -0.00671 1.89885 A8 1.97493 0.00011 -0.00311 0.00094 -0.00337 1.97156 A9 2.20039 0.00040 -0.00113 0.00214 -0.00011 2.20028 A10 2.06078 -0.00047 -0.00371 -0.00225 -0.00712 2.05366 A11 2.19655 -0.00007 0.00009 -0.00155 -0.00146 2.19510 A12 2.03013 0.00009 0.00009 0.00081 0.00089 2.03103 A13 2.05642 -0.00002 -0.00020 0.00076 0.00055 2.05698 A14 2.34640 0.00056 0.00117 0.00334 0.00451 2.35091 A15 2.01868 -0.00043 -0.00042 -0.00280 -0.00321 2.01546 A16 1.91798 -0.00012 -0.00076 -0.00052 -0.00130 1.91668 A17 1.82500 -0.00076 0.00033 -0.00162 -0.00134 1.82366 A18 1.99065 0.00066 -0.00019 0.00085 0.00064 1.99129 A19 2.18580 -0.00053 0.00004 -0.00079 -0.00082 2.18499 A20 2.10674 -0.00013 0.00019 -0.00004 0.00008 2.10682 A21 2.24145 0.00145 0.00492 0.01316 0.01783 2.25927 A22 2.19262 -0.00158 -0.00541 -0.01258 -0.01813 2.17450 A23 1.84209 0.00013 -0.00074 0.00052 -0.00031 1.84178 A24 1.84885 0.00009 0.00134 0.00073 0.00208 1.85093 A25 2.22150 0.00034 0.00061 0.00267 0.00325 2.22475 A26 2.21278 -0.00043 -0.00195 -0.00351 -0.00551 2.20728 A27 1.94269 -0.00029 -0.00052 -0.00139 -0.00190 1.94079 A28 2.24122 0.00010 0.00006 -0.00061 -0.00055 2.24067 A29 2.02805 -0.00020 0.00094 0.00089 0.00183 2.02988 A30 2.01388 0.00010 -0.00100 -0.00027 -0.00127 2.01262 A31 2.08578 0.00029 0.00046 0.00130 0.00175 2.08753 A32 1.93148 -0.00041 0.00043 -0.00135 -0.00092 1.93056 A33 1.90217 -0.00003 -0.00102 -0.00167 -0.00269 1.89949 A34 1.92702 0.00023 0.00076 0.00123 0.00199 1.92901 A35 1.92202 0.00025 0.00000 0.00153 0.00153 1.92355 A36 1.91173 0.00012 -0.00059 0.00044 -0.00015 1.91158 A37 1.86840 -0.00014 0.00041 -0.00013 0.00028 1.86869 A38 1.99221 -0.00007 0.00046 0.00010 0.00057 1.99278 A39 1.87303 0.00014 -0.00077 0.00136 0.00059 1.87362 A40 1.91042 -0.00009 0.00060 -0.00074 -0.00014 1.91028 A41 1.91145 0.00002 -0.00022 0.00094 0.00072 1.91217 A42 1.91680 0.00016 -0.00036 0.00040 0.00004 1.91684 A43 1.85450 -0.00017 0.00026 -0.00222 -0.00196 1.85254 A44 1.95923 0.00041 -0.00066 0.00164 0.00098 1.96021 A45 1.93420 -0.00008 -0.00035 -0.00034 -0.00069 1.93351 A46 1.90435 -0.00001 -0.00018 0.00070 0.00052 1.90487 A47 1.89366 -0.00009 0.00060 0.00042 0.00102 1.89468 A48 1.90621 -0.00014 0.00004 -0.00014 -0.00010 1.90611 A49 1.86358 -0.00011 0.00063 -0.00250 -0.00188 1.86171 A50 1.96325 0.00006 0.00032 0.00030 0.00062 1.96387 A51 1.92461 0.00001 0.00012 0.00003 0.00015 1.92476 A52 1.92394 -0.00007 -0.00005 -0.00034 -0.00038 1.92356 A53 1.93041 0.00003 -0.00011 0.00043 0.00032 1.93073 A54 1.84539 0.00005 -0.00050 0.00073 0.00023 1.84562 A55 1.87264 -0.00009 0.00019 -0.00121 -0.00103 1.87162 A56 1.91013 0.00001 -0.00007 0.00032 0.00025 1.91038 D1 -1.19606 0.00024 -0.00601 -0.05335 -0.05938 -1.25545 D2 3.02022 -0.00028 -0.00388 -0.05853 -0.06241 2.95781 D3 0.93596 -0.00096 -0.00336 -0.06385 -0.06720 0.86876 D4 -1.77275 -0.00059 -0.07282 -0.08360 -0.15640 -1.92915 D5 1.22296 -0.00064 -0.09050 -0.07219 -0.16270 1.06026 D6 0.28563 0.00040 -0.07245 -0.06803 -0.14047 0.14516 D7 -3.00184 0.00035 -0.09013 -0.05663 -0.14677 3.13458 D8 2.35110 -0.00016 -0.07172 -0.07563 -0.14733 2.20376 D9 -0.93637 -0.00021 -0.08940 -0.06422 -0.15363 -1.09000 D10 3.00024 0.00027 -0.01226 0.01355 0.00132 3.00156 D11 -0.15468 0.00031 -0.01514 0.01535 0.00023 -0.15445 D12 0.19240 0.00022 0.02612 0.01117 0.03726 0.22966 D13 -2.96251 0.00026 0.02323 0.01297 0.03617 -2.92634 D14 -2.97260 0.00020 0.00151 0.03426 0.03587 -2.93672 D15 -0.85654 0.00023 0.00113 0.03422 0.03545 -0.82109 D16 1.19101 0.00017 0.00146 0.03378 0.03534 1.22635 D17 0.51737 0.00004 0.04151 0.03119 0.07260 0.58997 D18 2.63343 0.00007 0.04112 0.03115 0.07217 2.70560 D19 -1.60220 0.00001 0.04146 0.03071 0.07206 -1.53014 D20 -0.04434 0.00027 -0.00465 0.00024 -0.00439 -0.04873 D21 3.11641 -0.00008 -0.00367 -0.00034 -0.00401 3.11240 D22 3.11076 0.00022 -0.00173 -0.00159 -0.00329 3.10747 D23 -0.01168 -0.00012 -0.00074 -0.00217 -0.00291 -0.01459 D24 -3.12360 -0.00012 0.00240 -0.00447 -0.00205 -3.12564 D25 0.00579 -0.00009 -0.00024 -0.00284 -0.00306 0.00273 D26 -3.13421 0.00050 0.00152 0.01016 0.01169 -3.12252 D27 -0.01098 0.00082 0.00058 0.01070 0.01131 0.00033 D28 -3.13730 0.00007 0.00037 -0.00271 -0.00236 -3.13966 D29 0.01504 0.00023 0.00117 0.00774 0.00889 0.02394 D30 0.01883 -0.00020 0.00110 -0.00320 -0.00215 0.01669 D31 -3.11201 -0.00004 0.00191 0.00725 0.00911 -3.10290 D32 -0.00131 -0.00116 -0.00210 -0.01448 -0.01661 -0.01793 D33 3.13832 -0.00010 0.00148 -0.00129 0.00006 3.13838 D34 3.03164 0.00088 -0.01226 0.02134 0.00878 3.04042 D35 0.01299 0.00106 0.00284 0.01289 0.01572 0.02871 D36 -0.10809 -0.00012 -0.01566 0.00881 -0.00707 -0.11516 D37 -3.12674 0.00006 -0.00056 0.00036 -0.00013 -3.12687 D38 -3.04168 -0.00055 0.01192 -0.01554 -0.00396 -3.04565 D39 0.08923 -0.00071 0.01114 -0.02587 -0.01500 0.07423 D40 -0.01857 -0.00046 -0.00222 -0.00507 -0.00728 -0.02585 D41 3.11234 -0.00062 -0.00301 -0.01541 -0.01831 3.09403 D42 -0.01030 -0.00010 -0.00047 -0.00703 -0.00747 -0.01777 D43 -3.13899 0.00010 0.00049 0.00548 0.00592 -3.13306 D44 0.00289 -0.00016 -0.00074 0.00101 0.00024 0.00313 D45 3.13522 0.00030 -0.00039 0.00291 0.00251 3.13773 D46 -0.00122 0.00026 0.00110 0.00374 0.00484 0.00362 D47 -3.13361 -0.00020 0.00074 0.00185 0.00257 -3.13104 D48 1.12860 -0.00001 -0.00510 0.01434 0.00924 1.13784 D49 -3.03309 0.00007 -0.00563 0.01657 0.01095 -3.02214 D50 -1.02761 -0.00010 -0.00542 0.01431 0.00889 -1.01872 D51 -0.97567 0.00013 -0.00411 0.01631 0.01220 -0.96348 D52 1.14582 0.00021 -0.00464 0.01854 0.01390 1.15972 D53 -3.13189 0.00003 -0.00443 0.01628 0.01184 -3.12005 D54 -3.02601 0.00008 -0.00426 0.01529 0.01104 -3.01497 D55 -0.90451 0.00016 -0.00478 0.01752 0.01274 -0.89177 D56 1.10096 -0.00001 -0.00458 0.01526 0.01068 1.11164 D57 3.09570 0.00004 0.00077 0.00018 0.00095 3.09665 D58 -1.06702 0.00016 0.00083 0.00162 0.00245 -1.06457 D59 0.98016 -0.00004 0.00128 -0.00121 0.00008 0.98024 D60 0.99555 -0.00010 0.00160 -0.00232 -0.00072 0.99483 D61 3.11601 0.00001 0.00166 -0.00087 0.00079 3.11680 D62 -1.11999 -0.00019 0.00211 -0.00370 -0.00159 -1.12157 D63 -1.03472 0.00000 0.00162 -0.00041 0.00121 -1.03351 D64 1.08574 0.00011 0.00168 0.00104 0.00271 1.08846 D65 3.13293 -0.00008 0.00213 -0.00179 0.00034 3.13327 D66 3.09281 -0.00002 0.00068 0.00113 0.00181 3.09462 D67 -1.02651 0.00007 0.00086 0.00193 0.00279 -1.02372 D68 1.03800 -0.00008 0.00113 0.00025 0.00139 1.03938 D69 0.94930 -0.00013 0.00114 0.00018 0.00132 0.95062 D70 3.11316 -0.00004 0.00132 0.00098 0.00230 3.11546 D71 -1.10551 -0.00019 0.00159 -0.00070 0.00089 -1.10462 D72 -1.07590 0.00013 0.00005 0.00299 0.00304 -1.07287 D73 1.08795 0.00022 0.00023 0.00380 0.00402 1.09198 D74 -3.13072 0.00007 0.00050 0.00211 0.00262 -3.12810 D75 1.12178 0.00002 -0.00305 0.00293 -0.00012 1.12166 D76 -1.03886 -0.00006 -0.00336 0.00235 -0.00101 -1.03988 D77 -3.06067 0.00000 -0.00325 0.00316 -0.00009 -3.06076 Item Value Threshold Converged? Maximum Force 0.002618 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.434376 0.001800 NO RMS Displacement 0.083629 0.001200 NO Predicted change in Energy=-3.170853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.782879 -5.289674 1.154178 2 8 0 7.304335 -5.203973 2.429644 3 7 0 2.816564 -0.767795 0.992953 4 6 0 4.015814 -1.360710 1.113522 5 6 0 4.266294 -2.738344 0.997232 6 7 0 3.475409 -3.860509 0.795904 7 6 0 4.298401 -4.837635 0.806420 8 7 0 5.609223 -4.464910 0.979388 9 6 0 5.587160 -3.113946 1.124324 10 7 0 6.630767 -2.328778 1.366582 11 6 0 6.266002 -1.068281 1.460970 12 7 0 5.055106 -0.554976 1.349334 13 1 0 6.490275 -6.313525 0.981583 14 1 0 2.834592 0.199341 1.235420 15 6 0 1.527263 -1.438313 0.988095 16 1 0 4.034567 -5.868583 0.681188 17 1 0 7.049486 -0.359101 1.660594 18 1 0 7.517200 -4.999986 0.413854 19 1 0 7.713268 -4.353476 2.536538 20 6 0 0.425217 -0.480279 0.545620 21 6 0 0.552651 -0.004517 -0.904043 22 6 0 -0.602284 0.899260 -1.320187 23 8 0 -0.459134 1.386373 -2.627972 24 1 0 1.576876 -2.283884 0.319393 25 1 0 1.295807 -1.826617 1.976937 26 1 0 -0.523479 -0.994198 0.677912 27 1 0 0.400512 0.378138 1.215269 28 1 0 1.482274 0.533309 -1.052084 29 1 0 0.584847 -0.871229 -1.562833 30 1 0 -1.550704 0.375919 -1.207449 31 1 0 -0.640911 1.774042 -0.683403 32 1 0 -0.491275 0.663855 -3.238883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380607 0.000000 3 N 6.017061 6.471773 0.000000 4 C 4.805732 5.226588 1.343236 0.000000 5 C 3.587076 4.166633 2.446384 1.405041 0.000000 6 N 3.620805 4.374320 3.168246 2.577191 1.387546 7 C 2.549099 3.435797 4.335231 3.501882 2.108190 8 N 1.445080 2.350078 4.633334 3.491848 2.187420 9 C 2.482826 3.003459 3.632889 2.354376 1.379100 10 N 2.972399 3.138558 4.138165 2.799853 2.427941 11 C 4.263970 4.372690 3.493989 2.295557 2.646317 12 N 5.043872 5.276294 2.276702 1.336017 2.348041 13 H 1.078739 1.997669 6.652173 5.538118 4.210494 14 H 6.762015 7.113409 0.997230 1.960587 3.276659 15 C 6.517827 7.045057 1.453243 2.492918 3.031907 16 H 2.848170 3.766987 5.253452 4.528596 3.154675 17 H 4.963677 4.912146 4.304696 3.241246 3.721156 18 H 1.082231 2.037236 6.351596 5.098389 4.002967 19 H 1.911285 0.949735 6.262385 4.965158 4.106062 20 C 7.995028 8.554829 2.449758 3.740328 4.478469 21 C 8.425254 9.150577 3.050654 4.231232 4.987966 22 C 9.948166 10.668895 4.451766 5.688342 6.504279 23 O 10.550877 11.370295 5.336829 6.447511 7.244658 24 H 6.069111 6.766378 2.070999 2.726043 2.810511 25 H 6.540463 6.907525 2.098101 2.891538 3.258046 26 H 8.488864 9.058999 3.362499 4.574852 5.107439 27 H 8.535949 8.960884 2.683262 4.013023 4.970339 28 H 8.177477 8.884551 2.766836 3.833534 4.759641 29 H 8.082104 8.936671 3.394600 4.378813 4.857274 30 H 10.350112 11.080405 5.022239 6.276058 6.956775 31 H 10.410832 11.023189 4.607086 5.894123 6.875087 32 H 10.375779 11.284288 5.558764 6.584538 7.221779 6 7 8 9 10 6 N 0.000000 7 C 1.277577 0.000000 8 N 2.225338 1.373716 0.000000 9 C 2.263782 2.175561 1.358895 0.000000 10 N 3.553612 3.471035 2.399278 1.328267 0.000000 11 C 4.003281 4.302083 3.492902 2.181491 1.315604 12 N 3.705168 4.382753 3.966294 2.623364 2.372631 13 H 3.891167 2.648253 2.047837 3.327657 4.005768 14 H 4.133546 5.262880 5.433173 4.308926 4.562843 15 C 3.114361 4.389488 5.081610 4.394209 5.194414 16 H 2.087625 1.071515 2.130437 3.192951 4.442999 17 H 5.077556 5.324974 4.404097 3.164673 2.035042 18 H 4.216686 3.246711 2.060706 2.790513 2.971331 19 H 4.607848 3.858631 2.619950 2.837449 2.576821 20 C 4.559854 5.835762 6.552812 5.823809 6.526851 21 C 5.128451 6.349438 7.000810 6.255326 6.892128 22 C 6.615196 7.839077 8.523214 7.771144 8.363970 23 O 7.398197 8.553798 9.169270 8.419636 8.945698 24 H 2.513411 3.763713 4.631662 4.173643 5.161438 25 H 3.206590 4.410432 5.153761 4.560689 5.393191 26 H 4.921460 6.167581 7.053138 6.483250 7.310172 27 H 5.253283 6.524185 7.116279 6.253339 6.794584 28 H 5.166554 6.342843 6.792701 5.906718 6.367768 29 H 4.780668 5.927582 6.679954 6.105222 6.874524 30 H 6.871867 8.090046 8.915180 8.280424 8.993192 31 H 7.133064 8.386337 8.986299 8.120909 8.597259 32 H 7.244581 8.340975 9.017434 8.381929 8.993867 11 12 13 14 15 11 C 0.000000 12 N 1.319930 0.000000 13 H 5.271878 5.946078 0.000000 14 H 3.665013 2.347904 7.473010 0.000000 15 C 4.776629 3.654649 6.956956 2.110021 0.000000 16 H 5.350725 5.451819 2.513705 6.210218 5.099810 17 H 1.075469 2.028004 6.019049 4.272934 5.666737 18 H 4.256788 5.166734 1.761328 7.045196 6.992468 19 H 3.747523 4.785800 2.784850 6.798715 7.011598 20 C 5.941244 4.699724 8.426254 2.596689 1.525817 21 C 6.274334 5.064861 8.866485 3.134663 2.566286 22 C 7.666773 6.422399 10.374334 4.339716 3.915020 23 O 8.244527 7.070689 10.982332 5.213777 5.000056 24 H 4.976826 4.018456 6.388896 2.930420 1.079173 25 H 5.054121 4.017871 6.935819 2.649946 1.087272 26 H 6.834890 5.635986 8.807963 3.607214 2.121083 27 H 6.046195 4.749097 9.050866 2.440721 2.149574 28 H 5.636008 4.440304 8.723246 2.678241 2.837543 29 H 6.438769 5.344525 8.424175 3.746691 2.777943 30 H 8.384931 7.144259 10.686340 5.022908 4.193534 31 H 7.770623 6.480814 10.910304 4.270911 4.220676 32 H 8.411284 7.300659 10.734906 5.594332 5.134291 16 17 18 19 20 16 H 0.000000 17 H 6.356364 0.000000 18 H 3.599258 4.828140 0.000000 19 H 4.389842 4.142815 2.227600 0.000000 20 C 6.486879 6.718541 8.410786 8.490058 0.000000 21 C 7.001712 6.993708 8.671592 9.056792 1.531049 22 C 8.444500 8.307714 10.184990 10.564751 2.537739 23 O 9.153047 8.821443 10.661153 11.243050 3.786575 24 H 4.361331 5.954248 6.532502 6.845016 2.151857 25 H 5.051461 5.946302 7.156761 6.919680 2.149238 26 H 6.673487 7.662820 8.987134 9.087532 1.087032 27 H 7.246593 6.704528 8.956212 8.809672 1.089000 28 H 7.106522 6.256906 8.317852 8.693915 2.167345 29 H 6.473774 7.241845 8.307313 8.930021 2.150325 30 H 8.588132 9.095559 10.665639 11.054673 2.776795 31 H 9.062666 8.317861 10.660497 10.849276 2.780124 32 H 8.861317 9.050656 10.466960 11.218004 4.058505 21 22 23 24 25 21 C 0.000000 22 C 1.524422 0.000000 23 O 2.435203 1.402880 0.000000 24 H 2.782328 4.191583 5.128653 0.000000 25 H 3.488893 4.680191 5.882883 1.742282 0.000000 26 H 2.154090 2.753868 4.074325 2.490646 2.385412 27 H 2.158947 2.775916 4.065222 3.045125 2.498526 28 H 1.084146 2.133350 2.642008 3.134721 3.844346 29 H 1.089143 2.145410 2.705768 2.553917 3.734730 30 H 2.158909 1.089080 2.056800 4.380360 4.805633 31 H 2.153263 1.082696 1.991150 4.731907 4.877810 32 H 2.643479 1.936267 0.946719 5.062385 6.049867 26 27 28 29 30 26 H 0.000000 27 H 1.739487 0.000000 28 H 3.057647 2.516978 0.000000 29 H 2.502888 3.051680 1.743263 0.000000 30 H 2.546958 3.110757 3.041030 2.498450 0.000000 31 H 3.087089 2.576444 2.486615 3.045215 1.748456 32 H 4.253405 4.551526 2.948563 2.514689 2.309117 31 32 31 H 0.000000 32 H 2.790230 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.433286 -0.904302 -0.699082 2 8 0 5.178960 -0.300028 0.293340 3 7 0 -1.206353 0.684716 0.670048 4 6 0 0.082067 0.856463 0.331283 5 6 0 1.018198 -0.168808 0.115371 6 7 0 0.988739 -1.552876 0.209036 7 6 0 2.173843 -1.919219 -0.096783 8 7 0 3.016052 -0.882470 -0.417614 9 6 0 2.278171 0.247701 -0.260002 10 7 0 2.704220 1.496452 -0.412964 11 6 0 1.740538 2.360248 -0.176345 12 7 0 0.491157 2.118564 0.174157 13 1 0 4.737062 -1.937458 -0.762231 14 1 0 -1.665670 1.539697 0.899184 15 6 0 -1.811008 -0.551974 1.135779 16 1 0 2.518311 -2.933414 -0.126677 17 1 0 1.998019 3.399921 -0.273383 18 1 0 4.598929 -0.425765 -1.655528 19 1 0 5.041792 0.638772 0.250473 20 6 0 -3.332423 -0.436412 1.143557 21 6 0 -3.955725 -0.269421 -0.244866 22 6 0 -5.478525 -0.221272 -0.193635 23 8 0 -6.052167 -0.007984 -1.455980 24 1 0 -1.501555 -1.356949 0.487035 25 1 0 -1.459913 -0.795027 2.135688 26 1 0 -3.723454 -1.335906 1.612219 27 1 0 -3.629869 0.392537 1.784095 28 1 0 -3.597695 0.636475 -0.720828 29 1 0 -3.644486 -1.099041 -0.878184 30 1 0 -5.870081 -1.132323 0.256659 31 1 0 -5.806087 0.607148 0.421714 32 1 0 -5.856884 -0.743297 -2.019413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1772903 0.1832250 0.1701835 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1194.0234232375 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.60D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 0.026469 0.000756 0.002457 Ang= 3.05 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) = -809.387838155 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0013 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 0.002258348 -0.001305561 -0.000213971 2 8 -0.000490028 -0.001589513 -0.000864363 3 7 -0.000167377 0.000330292 0.000696602 4 6 -0.000060186 0.000064100 -0.000301779 5 6 -0.000694043 0.000119242 -0.000058836 6 7 -0.000842563 0.000786183 -0.000649935 7 6 0.002882705 -0.000691889 -0.000036458 8 7 -0.003183162 0.000757233 0.001627304 9 6 0.001868576 0.000272672 0.000308459 10 7 -0.000463285 -0.000063158 -0.000565499 11 6 0.000505757 0.000725687 0.000361088 12 7 -0.000550150 0.000049849 -0.000102644 13 1 0.000454862 -0.000392531 0.000374165 14 1 -0.000112223 -0.000261611 -0.000222412 15 6 0.000186737 0.000352737 -0.000130263 16 1 -0.000409862 0.000022549 0.000144726 17 1 0.000027397 -0.000224781 -0.000148617 18 1 -0.000495549 0.000235570 -0.000397170 19 1 -0.000620596 0.000971228 0.000193317 20 6 0.000170194 -0.000131560 -0.000902915 21 6 -0.000587796 -0.000058924 0.000926500 22 6 0.000362422 0.000032307 -0.000695451 23 8 -0.000038822 0.000281368 0.000500771 24 1 0.000056593 -0.000169120 0.000012025 25 1 0.000036544 0.000010556 0.000045315 26 1 -0.000259994 0.000154408 0.000186491 27 1 -0.000032364 0.000093219 0.000227302 28 1 0.000300919 0.000059091 -0.000092731 29 1 0.000118598 -0.000123612 -0.000221544 30 1 -0.000183741 -0.000040762 0.000097454 31 1 -0.000055332 0.000109495 0.000185178 32 1 0.000017422 -0.000374765 -0.000282112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183162 RMS 0.000703692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001976875 RMS 0.000379606 Search for a local minimum. Step number 18 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -1.48D-04 DEPred=-3.17D-04 R= 4.66D-01 Trust test= 4.66D-01 RLast= 4.20D-01 DXMaxT set to 2.52D+00 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00241 0.00262 0.00319 0.00601 Eigenvalues --- 0.00722 0.01048 0.01331 0.01423 0.01485 Eigenvalues --- 0.01795 0.02071 0.02192 0.02245 0.02364 Eigenvalues --- 0.02785 0.03297 0.03485 0.03507 0.04360 Eigenvalues --- 0.04708 0.04765 0.04813 0.05445 0.05716 Eigenvalues --- 0.05956 0.06338 0.06658 0.07938 0.08261 Eigenvalues --- 0.08555 0.09226 0.11652 0.11845 0.12160 Eigenvalues --- 0.12388 0.12685 0.13997 0.15378 0.15606 Eigenvalues --- 0.15967 0.16060 0.16268 0.16573 0.19898 Eigenvalues --- 0.21601 0.21921 0.21951 0.22171 0.22602 Eigenvalues --- 0.23634 0.23910 0.24952 0.25701 0.27056 Eigenvalues --- 0.27588 0.28376 0.28958 0.29315 0.30306 Eigenvalues --- 0.33684 0.33724 0.33741 0.33775 0.33812 Eigenvalues --- 0.33832 0.33876 0.33925 0.33985 0.34580 Eigenvalues --- 0.36096 0.37425 0.38235 0.38366 0.38571 Eigenvalues --- 0.39415 0.40531 0.41408 0.41813 0.43058 Eigenvalues --- 0.45553 0.49305 0.49571 0.49818 0.51269 Eigenvalues --- 0.54747 0.62048 0.67033 0.69618 0.70633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-3.54574541D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56262 0.43738 Iteration 1 RMS(Cart)= 0.03137535 RMS(Int)= 0.00098305 Iteration 2 RMS(Cart)= 0.00126318 RMS(Int)= 0.00005173 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00005170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60897 -0.00108 0.00126 -0.00249 -0.00123 2.60774 R2 2.73080 0.00198 -0.00307 0.00745 0.00438 2.73518 R3 2.03852 0.00019 -0.00009 0.00021 0.00011 2.03863 R4 2.04512 -0.00000 -0.00036 -0.00072 -0.00108 2.04404 R5 1.79474 0.00062 -0.00053 0.00131 0.00078 1.79552 R6 2.53835 0.00025 -0.00060 -0.00208 -0.00268 2.53567 R7 1.88449 -0.00031 -0.00026 -0.00080 -0.00106 1.88344 R8 2.74623 -0.00017 -0.00014 -0.00106 -0.00120 2.74503 R9 2.65514 0.00044 -0.00058 0.00292 0.00235 2.65749 R10 2.52471 0.00000 0.00200 -0.00418 -0.00219 2.52252 R11 2.62208 -0.00002 0.00070 -0.00152 -0.00087 2.62121 R12 2.60612 0.00098 0.00076 0.00031 0.00106 2.60718 R13 2.41427 0.00124 -0.00119 0.00350 0.00230 2.41657 R14 2.59595 -0.00143 0.00238 -0.00707 -0.00465 2.59130 R15 2.02487 0.00006 0.00018 -0.00001 0.00018 2.02505 R16 2.56794 0.00112 0.00176 0.00076 0.00256 2.57050 R17 2.51006 -0.00017 -0.00099 0.00101 0.00003 2.51009 R18 2.48613 0.00047 0.00195 -0.00346 -0.00151 2.48462 R19 2.49431 0.00047 -0.00094 0.00277 0.00182 2.49612 R20 2.03234 -0.00016 -0.00009 -0.00006 -0.00015 2.03219 R21 2.88338 0.00016 0.00002 0.00023 0.00025 2.88363 R22 2.03934 0.00013 0.00022 0.00039 0.00061 2.03996 R23 2.05465 0.00003 0.00005 -0.00065 -0.00060 2.05405 R24 2.89326 -0.00044 0.00069 -0.00233 -0.00165 2.89162 R25 2.05419 0.00018 -0.00010 0.00039 0.00029 2.05448 R26 2.05791 0.00021 -0.00018 0.00072 0.00053 2.05844 R27 2.88074 -0.00002 0.00029 -0.00047 -0.00018 2.88056 R28 2.04874 0.00030 -0.00002 0.00090 0.00088 2.04962 R29 2.05818 0.00024 -0.00018 0.00079 0.00061 2.05879 R30 2.65106 -0.00024 0.00028 -0.00137 -0.00109 2.64997 R31 2.05806 0.00019 -0.00010 0.00059 0.00049 2.05855 R32 2.04600 0.00020 0.00001 0.00038 0.00038 2.04638 R33 1.78904 0.00047 0.00025 0.00016 0.00042 1.78946 A1 1.96392 -0.00090 0.00227 -0.00119 0.00108 1.96500 A2 1.88512 -0.00061 -0.00773 0.00305 -0.00469 1.88044 A3 1.93808 0.00113 0.00166 0.00452 0.00618 1.94426 A4 1.87764 0.00127 0.00191 0.00478 0.00670 1.88433 A5 1.89185 -0.00081 0.00045 -0.01166 -0.01119 1.88066 A6 1.90568 -0.00005 0.00145 0.00071 0.00218 1.90785 A7 1.89885 -0.00037 0.00293 -0.00351 -0.00058 1.89827 A8 1.97156 -0.00000 0.00147 0.00286 0.00407 1.97563 A9 2.20028 0.00034 0.00005 0.00703 0.00682 2.20710 A10 2.05366 -0.00027 0.00311 0.00045 0.00328 2.05695 A11 2.19510 0.00039 0.00064 -0.00169 -0.00105 2.19404 A12 2.03103 -0.00034 -0.00039 0.00079 0.00040 2.03142 A13 2.05698 -0.00005 -0.00024 0.00092 0.00068 2.05766 A14 2.35091 0.00004 -0.00197 0.00192 -0.00006 2.35085 A15 2.01546 0.00017 0.00141 -0.00173 -0.00031 2.01515 A16 1.91668 -0.00021 0.00057 -0.00013 0.00043 1.91711 A17 1.82366 0.00003 0.00059 -0.00095 -0.00036 1.82330 A18 1.99129 0.00020 -0.00028 0.00054 0.00036 1.99164 A19 2.18499 -0.00049 0.00036 -0.00278 -0.00244 2.18254 A20 2.10682 0.00030 -0.00004 0.00212 0.00206 2.10888 A21 2.25927 -0.00036 -0.00780 0.00651 -0.00159 2.25769 A22 2.17450 0.00014 0.00793 -0.00336 0.00428 2.17878 A23 1.84178 0.00027 0.00013 0.00120 0.00123 1.84301 A24 1.85093 -0.00028 -0.00091 -0.00081 -0.00165 1.84928 A25 2.22475 -0.00042 -0.00142 0.00028 -0.00117 2.22358 A26 2.20728 0.00070 0.00241 0.00057 0.00293 2.21021 A27 1.94079 0.00037 0.00083 0.00038 0.00123 1.94201 A28 2.24067 -0.00017 0.00024 -0.00008 0.00016 2.24083 A29 2.02988 -0.00010 -0.00080 0.00057 -0.00023 2.02965 A30 2.01262 0.00027 0.00055 -0.00048 0.00008 2.01270 A31 2.08753 0.00010 -0.00076 0.00026 -0.00051 2.08701 A32 1.93056 -0.00017 0.00040 -0.00165 -0.00125 1.92932 A33 1.89949 0.00006 0.00118 -0.00032 0.00086 1.90034 A34 1.92901 -0.00002 -0.00087 0.00026 -0.00061 1.92840 A35 1.92355 0.00005 -0.00067 0.00128 0.00061 1.92416 A36 1.91158 0.00013 0.00006 0.00086 0.00092 1.91250 A37 1.86869 -0.00005 -0.00012 -0.00037 -0.00050 1.86819 A38 1.99278 -0.00033 -0.00025 0.00005 -0.00020 1.99258 A39 1.87362 0.00023 -0.00026 0.00177 0.00152 1.87513 A40 1.91028 -0.00001 0.00006 -0.00143 -0.00137 1.90891 A41 1.91217 0.00010 -0.00032 0.00128 0.00096 1.91313 A42 1.91684 0.00018 -0.00002 0.00092 0.00090 1.91774 A43 1.85254 -0.00015 0.00086 -0.00280 -0.00195 1.85060 A44 1.96021 0.00037 -0.00043 0.00294 0.00251 1.96272 A45 1.93351 -0.00013 0.00030 0.00006 0.00037 1.93388 A46 1.90487 -0.00005 -0.00023 0.00061 0.00038 1.90525 A47 1.89468 -0.00008 -0.00045 -0.00028 -0.00073 1.89395 A48 1.90611 -0.00012 0.00004 -0.00044 -0.00039 1.90571 A49 1.86171 -0.00001 0.00082 -0.00322 -0.00240 1.85930 A50 1.96387 -0.00002 -0.00027 0.00060 0.00033 1.96420 A51 1.92476 0.00001 -0.00007 0.00008 0.00002 1.92478 A52 1.92356 -0.00001 0.00017 -0.00042 -0.00025 1.92331 A53 1.93073 0.00003 -0.00014 0.00086 0.00071 1.93145 A54 1.84562 0.00005 -0.00010 0.00040 0.00031 1.84592 A55 1.87162 -0.00005 0.00045 -0.00164 -0.00119 1.87043 A56 1.91038 -0.00004 -0.00011 0.00010 -0.00001 1.91036 D1 -1.25545 0.00105 0.02597 0.02464 0.05062 -1.20483 D2 2.95781 0.00041 0.02730 0.01746 0.04475 3.00256 D3 0.86876 0.00018 0.02939 0.01199 0.04137 0.91014 D4 -1.92915 0.00024 0.06841 -0.02322 0.04517 -1.88398 D5 1.06026 0.00075 0.07116 0.02000 0.09116 1.15143 D6 0.14516 -0.00022 0.06144 -0.01706 0.04438 0.18954 D7 3.13458 0.00029 0.06419 0.02616 0.09037 -3.05824 D8 2.20376 -0.00002 0.06444 -0.01986 0.04456 2.24833 D9 -1.09000 0.00050 0.06720 0.02336 0.09056 -0.99945 D10 3.00156 0.00018 -0.00058 0.02256 0.02201 3.02357 D11 -0.15445 0.00011 -0.00010 0.02419 0.02412 -0.13033 D12 0.22966 0.00006 -0.01630 -0.00926 -0.02559 0.20408 D13 -2.92634 -0.00002 -0.01582 -0.00763 -0.02348 -2.94982 D14 -2.93672 0.00020 -0.01569 0.03576 0.02008 -2.91665 D15 -0.82109 0.00019 -0.01550 0.03610 0.02060 -0.80049 D16 1.22635 0.00016 -0.01546 0.03561 0.02015 1.24651 D17 0.58997 0.00001 -0.03175 0.00208 -0.02967 0.56030 D18 2.70560 0.00001 -0.03157 0.00242 -0.02915 2.67645 D19 -1.53014 -0.00003 -0.03152 0.00193 -0.02960 -1.55973 D20 -0.04873 0.00015 0.00192 0.00850 0.01042 -0.03830 D21 3.11240 0.00001 0.00175 0.00373 0.00548 3.11788 D22 3.10747 0.00022 0.00144 0.00685 0.00829 3.11576 D23 -0.01459 0.00008 0.00127 0.00208 0.00335 -0.01124 D24 -3.12564 0.00006 0.00089 -0.00301 -0.00211 -3.12775 D25 0.00273 0.00000 0.00134 -0.00153 -0.00019 0.00253 D26 -3.12252 -0.00010 -0.00511 0.00250 -0.00261 -3.12513 D27 0.00033 0.00004 -0.00495 0.00706 0.00213 0.00246 D28 -3.13966 0.00007 0.00103 0.00058 0.00163 -3.13804 D29 0.02394 -0.00019 -0.00389 -0.00136 -0.00526 0.01868 D30 0.01669 -0.00004 0.00094 -0.00305 -0.00210 0.01458 D31 -3.10290 -0.00030 -0.00398 -0.00499 -0.00899 -3.11189 D32 -0.01793 -0.00005 0.00727 -0.00868 -0.00142 -0.01935 D33 3.13838 0.00002 -0.00002 0.00024 0.00019 3.13858 D34 3.04042 0.00047 -0.00384 0.04351 0.03962 3.08004 D35 0.02871 0.00003 -0.00687 0.00705 0.00017 0.02889 D36 -0.11516 0.00039 0.00309 0.03499 0.03804 -0.07712 D37 -3.12687 -0.00005 0.00006 -0.00148 -0.00141 -3.12827 D38 -3.04565 -0.00036 0.00173 -0.03712 -0.03543 -3.08108 D39 0.07423 -0.00012 0.00656 -0.03520 -0.02868 0.04554 D40 -0.02585 0.00000 0.00318 -0.00201 0.00118 -0.02467 D41 3.09403 0.00024 0.00801 -0.00009 0.00792 3.10195 D42 -0.01777 0.00019 0.00327 -0.00006 0.00322 -0.01455 D43 -3.13306 -0.00011 -0.00259 -0.00237 -0.00496 -3.13802 D44 0.00313 -0.00008 -0.00011 0.00079 0.00068 0.00382 D45 3.13773 0.00007 -0.00110 0.00338 0.00228 3.14002 D46 0.00362 -0.00000 -0.00212 0.00002 -0.00210 0.00152 D47 -3.13104 -0.00015 -0.00113 -0.00255 -0.00368 -3.13472 D48 1.13784 -0.00000 -0.00404 0.00958 0.00554 1.14338 D49 -3.02214 0.00007 -0.00479 0.01251 0.00772 -3.01442 D50 -1.01872 0.00001 -0.00389 0.00944 0.00555 -1.01317 D51 -0.96348 0.00000 -0.00533 0.01021 0.00488 -0.95860 D52 1.15972 0.00008 -0.00608 0.01314 0.00706 1.16678 D53 -3.12005 0.00002 -0.00518 0.01007 0.00489 -3.11516 D54 -3.01497 -0.00005 -0.00483 0.00940 0.00457 -3.01040 D55 -0.89177 0.00003 -0.00557 0.01233 0.00676 -0.88502 D56 1.11164 -0.00003 -0.00467 0.00926 0.00458 1.11623 D57 3.09665 0.00008 -0.00042 0.00381 0.00339 3.10004 D58 -1.06457 0.00015 -0.00107 0.00554 0.00446 -1.06011 D59 0.98024 0.00003 -0.00003 0.00201 0.00198 0.98222 D60 0.99483 -0.00006 0.00031 0.00056 0.00087 0.99571 D61 3.11680 0.00001 -0.00034 0.00229 0.00195 3.11874 D62 -1.12157 -0.00011 0.00069 -0.00124 -0.00054 -1.12212 D63 -1.03351 -0.00003 -0.00053 0.00268 0.00215 -1.03136 D64 1.08846 0.00003 -0.00119 0.00441 0.00322 1.09168 D65 3.13327 -0.00009 -0.00015 0.00088 0.00074 3.13400 D66 3.09462 -0.00002 -0.00079 0.00171 0.00092 3.09554 D67 -1.02372 0.00001 -0.00122 0.00333 0.00211 -1.02162 D68 1.03938 -0.00006 -0.00061 0.00110 0.00050 1.03988 D69 0.95062 -0.00004 -0.00058 -0.00012 -0.00069 0.94993 D70 3.11546 -0.00002 -0.00101 0.00149 0.00049 3.11595 D71 -1.10462 -0.00009 -0.00039 -0.00073 -0.00112 -1.10574 D72 -1.07287 0.00008 -0.00133 0.00411 0.00278 -1.07008 D73 1.09198 0.00011 -0.00176 0.00572 0.00396 1.09594 D74 -3.12810 0.00004 -0.00114 0.00350 0.00236 -3.12575 D75 1.12166 -0.00002 0.00005 0.00185 0.00191 1.12357 D76 -1.03988 -0.00003 0.00044 0.00066 0.00111 -1.03877 D77 -3.06076 -0.00001 0.00004 0.00195 0.00199 -3.05877 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.192285 0.001800 NO RMS Displacement 0.031634 0.001200 NO Predicted change in Energy=-1.847529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.792050 -5.282328 1.123310 2 8 0 7.303668 -5.280818 2.404918 3 7 0 2.807700 -0.768327 1.016026 4 6 0 4.009639 -1.354870 1.124611 5 6 0 4.262867 -2.733873 1.015699 6 7 0 3.473836 -3.858502 0.824278 7 6 0 4.300405 -4.834201 0.834528 8 7 0 5.609134 -4.458035 0.995997 9 6 0 5.586387 -3.105007 1.134124 10 7 0 6.629522 -2.313316 1.356462 11 6 0 6.262435 -1.053774 1.443147 12 7 0 5.047900 -0.544485 1.341727 13 1 0 6.518309 -6.297015 0.879830 14 1 0 2.825052 0.204910 1.230180 15 6 0 1.518552 -1.437665 1.003686 16 1 0 4.036220 -5.865861 0.715236 17 1 0 7.046552 -0.340517 1.624485 18 1 0 7.520513 -4.926692 0.407172 19 1 0 7.662980 -4.420819 2.589537 20 6 0 0.421606 -0.478601 0.550439 21 6 0 0.556790 -0.013192 -0.900962 22 6 0 -0.589027 0.895997 -1.329981 23 8 0 -0.436488 1.371079 -2.640508 24 1 0 1.571673 -2.285851 0.338048 25 1 0 1.280299 -1.822701 1.991845 26 1 0 -0.530499 -0.986239 0.683742 27 1 0 0.398331 0.383902 1.215330 28 1 0 1.491315 0.516716 -1.050116 29 1 0 0.586673 -0.884321 -1.554551 30 1 0 -1.542356 0.381335 -1.216185 31 1 0 -0.623796 1.776210 -0.700149 32 1 0 -0.473240 0.643864 -3.245904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379955 0.000000 3 N 6.021857 6.519611 0.000000 4 C 4.813183 5.282317 1.341821 0.000000 5 C 3.592070 4.202776 2.445585 1.406284 0.000000 6 N 3.623154 4.380527 3.166968 2.577878 1.387084 7 C 2.548040 3.418359 4.335025 3.503489 2.108461 8 N 1.447397 2.352334 4.632751 3.493502 2.187591 9 C 2.488868 3.049282 3.632509 2.355675 1.379663 10 N 2.982584 3.218664 4.136328 2.799314 2.427765 11 C 4.273576 4.458370 3.492722 2.295040 2.646453 12 N 5.053407 5.352729 2.274793 1.334859 2.348615 13 H 1.078799 1.993826 6.659847 5.547804 4.219177 14 H 6.771874 7.178525 0.996672 1.961455 3.278683 15 C 6.527291 7.085256 1.452607 2.495395 3.035057 16 H 2.846337 3.724718 5.252103 4.529606 3.154519 17 H 4.973675 5.008169 4.303616 3.240621 3.721247 18 H 1.081660 2.040445 6.314532 5.059532 3.973791 19 H 1.910638 0.950150 6.276175 4.989283 4.108955 20 C 7.999158 8.594368 2.448296 3.737847 4.478617 21 C 8.410704 9.175897 3.051502 4.221992 4.981035 22 C 9.933309 10.695660 4.451008 5.677953 6.497619 23 O 10.520737 11.384818 5.335921 6.432338 7.232042 24 H 6.070243 6.789517 2.071302 2.725635 2.811132 25 H 6.565270 6.957742 2.096873 2.901768 3.267845 26 H 8.501137 9.098353 3.361766 4.576365 5.112806 27 H 8.543669 9.010430 2.678136 4.009128 4.969408 28 H 8.151717 8.906857 2.766432 3.817621 4.745042 29 H 8.063505 8.951235 3.399159 4.372188 4.851952 30 H 10.344691 11.109658 5.022695 6.270437 6.956036 31 H 10.399170 11.058380 4.603812 5.882358 6.867639 32 H 10.343801 11.292207 5.560836 6.572104 7.211178 6 7 8 9 10 6 N 0.000000 7 C 1.278792 0.000000 8 N 2.224505 1.371257 0.000000 9 C 2.264206 2.175688 1.360250 0.000000 10 N 3.553754 3.471608 2.402280 1.328284 0.000000 11 C 4.003221 4.302511 3.495102 2.181763 1.314805 12 N 3.705150 4.383796 3.968676 2.624755 2.372869 13 H 3.901057 2.657249 2.054736 3.334975 4.013652 14 H 4.134851 5.265534 5.435900 4.311583 4.564143 15 C 3.117015 4.393607 5.084836 4.398219 5.197425 16 H 2.087499 1.071609 2.129521 3.193869 4.444880 17 H 5.077484 5.325275 4.406260 3.164639 2.034130 18 H 4.206019 3.249659 2.054197 2.754603 2.919718 19 H 4.580530 3.815475 2.599815 2.856890 2.651430 20 C 4.562327 5.839267 6.553233 5.823544 6.523348 21 C 5.125624 6.345763 6.991514 6.244817 6.874926 22 C 6.614601 7.837526 8.514284 7.759870 8.344106 23 O 7.392151 8.545147 9.151628 8.399894 8.915101 24 H 2.515527 3.766505 4.631671 4.174049 5.159434 25 H 3.212367 4.419226 5.164834 4.574099 5.409121 26 H 4.929944 6.177960 7.060168 6.489092 7.312974 27 H 5.254488 6.526852 7.116525 6.252600 6.791365 28 H 5.156189 6.330497 6.774302 5.887054 6.340494 29 H 4.779152 5.924615 6.670971 6.095701 6.857992 30 H 6.877637 8.095992 8.913868 8.276322 8.981048 31 H 7.131932 8.384541 8.977312 8.109082 8.576974 32 H 7.239965 8.333476 9.001021 8.364076 8.965262 11 12 13 14 15 11 C 0.000000 12 N 1.320892 0.000000 13 H 5.279619 5.955422 0.000000 14 H 3.666775 2.348422 7.485848 0.000000 15 C 4.779636 3.656274 6.973249 2.110993 0.000000 16 H 5.351828 5.452800 2.524629 6.211791 5.102037 17 H 1.075388 2.028834 6.026062 4.274813 5.669913 18 H 4.201845 5.117709 1.762272 7.004144 6.967975 19 H 3.822660 4.839591 2.784507 6.830137 7.011999 20 C 5.936584 4.693940 8.433992 2.589554 1.525951 21 C 6.255560 5.047969 8.842927 3.119991 2.565500 22 C 7.644237 6.402184 10.350696 4.322957 3.915848 23 O 8.211682 7.043160 10.934425 5.194211 4.999137 24 H 4.974183 4.015455 6.391570 2.927584 1.079498 25 H 5.070896 4.031290 6.978023 2.660376 1.086957 26 H 6.835584 5.634414 8.827711 3.602382 2.122442 27 H 6.042063 4.743034 9.066495 2.433359 2.148905 28 H 5.607707 4.415468 8.684601 2.660043 2.835216 29 H 6.420995 5.329772 8.390934 3.735170 2.778339 30 H 8.369369 7.129623 10.675577 5.008999 4.195919 31 H 7.747432 6.459336 10.894170 4.253199 4.221575 32 H 8.380841 7.276093 10.680788 5.577342 5.134103 16 17 18 19 20 16 H 0.000000 17 H 6.357536 0.000000 18 H 3.621773 4.768595 0.000000 19 H 4.330651 4.237945 2.244754 0.000000 20 C 6.489619 6.712864 8.378575 8.493321 0.000000 21 C 6.998018 6.971516 8.622479 9.061385 1.530178 22 C 8.443846 8.280090 10.133412 10.570088 2.539070 23 O 9.145459 8.781550 10.595477 11.247259 3.786791 24 H 4.362652 5.950928 6.509034 6.836030 2.152653 25 H 5.056874 5.965022 7.147462 6.917085 2.149793 26 H 6.683309 7.662484 8.967857 9.086335 1.087185 27 H 7.248715 6.700077 8.920819 8.817534 1.089281 28 H 7.094385 6.224869 8.252612 8.701481 2.167189 29 H 6.470475 7.220252 8.262401 8.930532 2.150079 30 H 8.595251 9.075230 10.627607 11.058137 2.778056 31 H 9.062025 8.289674 10.605886 10.857986 2.782266 32 H 8.854512 9.013155 10.405583 11.220582 4.058682 21 22 23 24 25 21 C 0.000000 22 C 1.524328 0.000000 23 O 2.434919 1.402303 0.000000 24 H 2.780308 4.192267 5.126173 0.000000 25 H 3.487996 4.681904 5.882711 1.741967 0.000000 26 H 2.154137 2.757049 4.076325 2.495521 2.385328 27 H 2.159047 2.777719 4.066808 3.045314 2.499988 28 H 1.084614 2.133073 2.641157 3.128553 3.843296 29 H 1.089467 2.145281 2.704254 2.552733 3.733444 30 H 2.159034 1.089340 2.056996 4.384825 4.807973 31 H 2.153153 1.082900 1.991033 4.732682 4.881042 32 H 2.644133 1.935909 0.946940 5.060595 6.049203 26 27 28 29 30 26 H 0.000000 27 H 1.738562 0.000000 28 H 3.058247 2.518829 0.000000 29 H 2.503681 3.052230 1.742337 0.000000 30 H 2.550262 3.111034 3.041228 2.499827 0.000000 31 H 3.091114 2.579210 2.486463 3.045269 1.748062 32 H 4.254720 4.553002 2.949090 2.513849 2.309046 31 32 31 H 0.000000 32 H 2.790295 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.426606 -0.882576 -0.739000 2 8 0 5.213030 -0.358793 0.266716 3 7 0 -1.209281 0.676723 0.699094 4 6 0 0.073571 0.858526 0.350211 5 6 0 1.017091 -0.161041 0.131378 6 7 0 0.996426 -1.545051 0.221327 7 6 0 2.184216 -1.903140 -0.088893 8 7 0 3.017195 -0.862347 -0.410203 9 6 0 2.273072 0.264837 -0.248897 10 7 0 2.686265 1.517029 -0.408972 11 6 0 1.717077 2.373141 -0.171365 12 7 0 0.470798 2.122469 0.187396 13 1 0 4.719751 -1.910626 -0.883862 14 1 0 -1.683238 1.527835 0.909633 15 6 0 -1.814317 -0.565701 1.146733 16 1 0 2.532820 -2.915922 -0.121983 17 1 0 1.964872 3.414313 -0.276335 18 1 0 4.557022 -0.339488 -1.665303 19 1 0 5.054796 0.576413 0.322728 20 6 0 -3.336018 -0.451948 1.143218 21 6 0 -3.948042 -0.278748 -0.248498 22 6 0 -5.471082 -0.227446 -0.212503 23 8 0 -6.031687 -0.009656 -1.479287 24 1 0 -1.497873 -1.363949 0.492532 25 1 0 -1.470227 -0.817897 2.146470 26 1 0 -3.731126 -1.352827 1.606120 27 1 0 -3.638104 0.373893 1.786074 28 1 0 -3.583910 0.627960 -0.719323 29 1 0 -3.632510 -1.105953 -0.883407 30 1 0 -5.869177 -1.138542 0.232565 31 1 0 -5.802873 0.600002 0.402248 32 1 0 -5.833823 -0.744816 -2.042390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1673453 0.1832268 0.1703218 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1193.3971822709 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.59D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.003556 0.000138 -0.000796 Ang= -0.42 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) = -809.387993637 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0013 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 0.000290844 0.000298834 -0.000499865 2 8 -0.000189317 -0.000027150 -0.000126513 3 7 -0.000438475 0.000525847 -0.000079263 4 6 -0.000560156 -0.001181759 -0.000213325 5 6 0.000127562 0.000095400 0.000127792 6 7 -0.000402819 0.000034987 0.000197809 7 6 0.000393442 -0.000107470 -0.000861387 8 7 -0.000598443 -0.000210276 0.001310552 9 6 0.000538266 0.000308117 -0.000405282 10 7 0.000039998 -0.001186535 -0.000090125 11 6 -0.000223655 0.001309550 0.000219760 12 7 0.000944966 0.000210571 0.000062826 13 1 -0.000167879 0.000053121 0.000103897 14 1 -0.000026911 0.000002974 0.000200562 15 6 0.000162170 0.000000524 -0.000388408 16 1 -0.000146647 0.000064730 0.000121096 17 1 -0.000001417 -0.000152879 -0.000028514 18 1 0.000349336 -0.000152501 0.000009614 19 1 0.000175996 0.000134346 0.000047375 20 6 -0.000202966 -0.000055626 -0.000121741 21 6 0.000039459 -0.000062801 0.000001094 22 6 -0.000010110 0.000058427 0.000052265 23 8 0.000001005 0.000105042 0.000069512 24 1 -0.000000761 -0.000033286 0.000096229 25 1 -0.000043122 0.000048122 0.000182739 26 1 -0.000089592 0.000035422 0.000026400 27 1 0.000015963 0.000056412 0.000034000 28 1 0.000051742 0.000036653 0.000053433 29 1 -0.000021957 -0.000057227 -0.000026121 30 1 -0.000038551 -0.000027298 -0.000020544 31 1 0.000002348 0.000045072 0.000089790 32 1 0.000029682 -0.000169346 -0.000145656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310552 RMS 0.000345295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017885 RMS 0.000163358 Search for a local minimum. Step number 19 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -1.55D-04 DEPred=-1.85D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 4.2426D+00 6.6760D-01 Trust test= 8.42D-01 RLast= 2.23D-01 DXMaxT set to 2.52D+00 ITU= 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00241 0.00262 0.00320 0.00521 Eigenvalues --- 0.00790 0.01000 0.01315 0.01368 0.01450 Eigenvalues --- 0.01793 0.02069 0.02192 0.02244 0.02376 Eigenvalues --- 0.02799 0.03275 0.03479 0.03500 0.04367 Eigenvalues --- 0.04701 0.04754 0.04824 0.05447 0.05719 Eigenvalues --- 0.05993 0.06335 0.07041 0.07949 0.08292 Eigenvalues --- 0.08558 0.09217 0.11700 0.11909 0.12176 Eigenvalues --- 0.12377 0.12690 0.13999 0.15528 0.15718 Eigenvalues --- 0.15807 0.16074 0.16459 0.16883 0.20131 Eigenvalues --- 0.21328 0.21931 0.21953 0.22176 0.22579 Eigenvalues --- 0.23681 0.23794 0.24916 0.25752 0.26887 Eigenvalues --- 0.27467 0.28304 0.28949 0.29304 0.30396 Eigenvalues --- 0.33686 0.33724 0.33738 0.33764 0.33791 Eigenvalues --- 0.33824 0.33863 0.33919 0.34076 0.34600 Eigenvalues --- 0.35533 0.37757 0.38176 0.38366 0.38516 Eigenvalues --- 0.39566 0.40495 0.41428 0.41856 0.43164 Eigenvalues --- 0.45540 0.49209 0.49581 0.49786 0.51262 Eigenvalues --- 0.54644 0.62035 0.68855 0.69159 0.70444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-5.74059164D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30761 0.18184 -0.48944 Iteration 1 RMS(Cart)= 0.03566073 RMS(Int)= 0.00043386 Iteration 2 RMS(Cart)= 0.00063113 RMS(Int)= 0.00003527 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60774 -0.00008 -0.00179 -0.00088 -0.00267 2.60507 R2 2.73518 0.00016 0.00478 -0.00239 0.00239 2.73758 R3 2.03863 -0.00003 0.00014 -0.00024 -0.00010 2.03853 R4 2.04404 0.00018 0.00007 0.00097 0.00104 2.04508 R5 1.79552 0.00020 0.00083 -0.00026 0.00058 1.79610 R6 2.53567 0.00073 -0.00015 0.00257 0.00242 2.53809 R7 1.88344 0.00005 -0.00004 0.00044 0.00040 1.88384 R8 2.74503 0.00010 -0.00021 0.00082 0.00061 2.74564 R9 2.65749 -0.00011 0.00137 -0.00075 0.00061 2.65811 R10 2.52252 0.00102 -0.00291 0.00279 -0.00012 2.52240 R11 2.62121 0.00010 -0.00105 0.00101 -0.00005 2.62115 R12 2.60718 0.00025 -0.00053 0.00042 -0.00011 2.60708 R13 2.41657 0.00019 0.00204 -0.00129 0.00074 2.41731 R14 2.59130 0.00006 -0.00409 0.00306 -0.00102 2.59028 R15 2.02505 -0.00004 -0.00015 0.00025 0.00010 2.02515 R16 2.57050 -0.00013 -0.00119 0.00079 -0.00039 2.57011 R17 2.51009 -0.00029 0.00111 -0.00067 0.00045 2.51054 R18 2.48462 0.00087 -0.00265 0.00228 -0.00036 2.48426 R19 2.49612 -0.00017 0.00161 -0.00154 0.00008 2.49620 R20 2.03219 -0.00011 0.00005 -0.00017 -0.00012 2.03207 R21 2.88363 0.00013 0.00005 0.00027 0.00032 2.88395 R22 2.03996 -0.00003 -0.00006 -0.00037 -0.00043 2.03953 R23 2.05405 0.00016 -0.00024 0.00069 0.00045 2.05450 R24 2.89162 -0.00009 -0.00128 0.00059 -0.00068 2.89093 R25 2.05448 0.00007 0.00020 -0.00000 0.00020 2.05468 R26 2.05844 0.00007 0.00037 -0.00016 0.00021 2.05865 R27 2.88056 0.00001 -0.00038 0.00024 -0.00015 2.88042 R28 2.04962 0.00006 0.00029 -0.00021 0.00008 2.04971 R29 2.05879 0.00006 0.00039 -0.00019 0.00020 2.05900 R30 2.64997 0.00005 -0.00065 0.00050 -0.00015 2.64982 R31 2.05855 0.00004 0.00027 -0.00016 0.00010 2.05866 R32 2.04638 0.00009 0.00011 0.00005 0.00016 2.04654 R33 1.78946 0.00022 -0.00016 0.00026 0.00010 1.78956 A1 1.96500 -0.00014 -0.00220 -0.00272 -0.00494 1.96006 A2 1.88044 0.00010 0.00721 -0.00702 0.00018 1.88062 A3 1.94426 -0.00021 0.00005 0.00002 0.00004 1.94430 A4 1.88433 -0.00024 -0.00008 -0.00059 -0.00067 1.88366 A5 1.88066 0.00049 -0.00394 0.00902 0.00506 1.88572 A6 1.90785 0.00000 -0.00095 0.00131 0.00034 1.90820 A7 1.89827 0.00009 -0.00346 0.00155 -0.00191 1.89636 A8 1.97563 0.00006 -0.00040 -0.00031 -0.00066 1.97496 A9 2.20710 -0.00005 0.00204 -0.00049 0.00160 2.20869 A10 2.05695 -0.00002 -0.00247 0.00036 -0.00207 2.05488 A11 2.19404 0.00031 -0.00104 0.00171 0.00067 2.19472 A12 2.03142 -0.00008 0.00056 -0.00067 -0.00011 2.03131 A13 2.05766 -0.00023 0.00048 -0.00106 -0.00058 2.05707 A14 2.35085 -0.00013 0.00219 -0.00172 0.00047 2.35132 A15 2.01515 0.00006 -0.00167 0.00100 -0.00066 2.01449 A16 1.91711 0.00007 -0.00050 0.00074 0.00022 1.91733 A17 1.82330 -0.00012 -0.00077 0.00028 -0.00051 1.82279 A18 1.99164 0.00003 0.00042 -0.00026 0.00014 1.99179 A19 2.18254 -0.00016 -0.00115 -0.00008 -0.00126 2.18128 A20 2.10888 0.00014 0.00068 0.00048 0.00113 2.11001 A21 2.25769 0.00019 0.00824 -0.00460 0.00357 2.26125 A22 2.17878 -0.00028 -0.00756 0.00481 -0.00285 2.17592 A23 1.84301 0.00010 0.00023 0.00017 0.00035 1.84336 A24 1.84928 -0.00007 0.00051 -0.00064 -0.00012 1.84917 A25 2.22358 0.00027 0.00123 -0.00021 0.00101 2.22459 A26 2.21021 -0.00020 -0.00179 0.00087 -0.00093 2.20928 A27 1.94201 -0.00002 -0.00055 0.00024 -0.00031 1.94171 A28 2.24083 -0.00025 -0.00022 -0.00051 -0.00073 2.24010 A29 2.02965 0.00001 0.00083 -0.00033 0.00050 2.03015 A30 2.01270 0.00024 -0.00060 0.00084 0.00024 2.01294 A31 2.08701 0.00018 0.00070 0.00058 0.00127 2.08828 A32 1.92932 0.00017 -0.00083 0.00147 0.00063 1.92995 A33 1.90034 -0.00001 -0.00105 0.00136 0.00031 1.90066 A34 1.92840 -0.00010 0.00078 -0.00143 -0.00065 1.92775 A35 1.92416 -0.00006 0.00093 -0.00070 0.00023 1.92439 A36 1.91250 -0.00003 0.00021 -0.00077 -0.00056 1.91195 A37 1.86819 0.00003 -0.00001 0.00002 0.00001 1.86820 A38 1.99258 -0.00022 0.00022 -0.00098 -0.00076 1.99182 A39 1.87513 0.00011 0.00075 0.00030 0.00106 1.87619 A40 1.90891 0.00005 -0.00049 0.00027 -0.00021 1.90870 A41 1.91313 0.00005 0.00065 0.00004 0.00068 1.91381 A42 1.91774 0.00006 0.00030 -0.00043 -0.00013 1.91761 A43 1.85060 -0.00005 -0.00156 0.00096 -0.00060 1.85000 A44 1.96272 0.00004 0.00125 -0.00080 0.00045 1.96316 A45 1.93388 -0.00005 -0.00022 -0.00039 -0.00062 1.93326 A46 1.90525 -0.00001 0.00037 -0.00035 0.00002 1.90527 A47 1.89395 0.00001 0.00027 0.00003 0.00030 1.89425 A48 1.90571 -0.00002 -0.00017 0.00011 -0.00006 1.90565 A49 1.85930 0.00003 -0.00166 0.00155 -0.00011 1.85920 A50 1.96420 -0.00012 0.00040 -0.00069 -0.00029 1.96391 A51 1.92478 0.00002 0.00008 -0.00008 -0.00001 1.92477 A52 1.92331 0.00001 -0.00026 0.00040 0.00014 1.92345 A53 1.93145 0.00002 0.00038 -0.00052 -0.00015 1.93130 A54 1.84592 0.00008 0.00020 0.00027 0.00048 1.84640 A55 1.87043 -0.00000 -0.00087 0.00071 -0.00016 1.87027 A56 1.91036 0.00002 0.00012 -0.00003 0.00009 1.91046 D1 -1.20483 -0.00029 -0.01349 0.01877 0.00529 -1.19954 D2 3.00256 0.00003 -0.01678 0.02570 0.00892 3.01149 D3 0.91014 0.00009 -0.02016 0.02854 0.00836 0.91850 D4 -1.88398 -0.00013 -0.06266 -0.00437 -0.06702 -1.95100 D5 1.15143 0.00007 -0.05159 0.00098 -0.05060 1.10083 D6 0.18954 -0.00026 -0.05510 -0.01506 -0.07017 0.11937 D7 -3.05824 -0.00005 -0.04404 -0.00971 -0.05375 -3.11199 D8 2.24833 -0.00012 -0.05840 -0.00899 -0.06740 2.18093 D9 -0.99945 0.00008 -0.04734 -0.00364 -0.05098 -1.05042 D10 3.02357 -0.00001 0.00742 -0.00713 0.00029 3.02386 D11 -0.13033 -0.00004 0.00753 -0.00906 -0.00152 -0.13185 D12 0.20408 0.00002 0.01037 -0.00559 0.00477 0.20885 D13 -2.94982 -0.00001 0.01048 -0.00753 0.00296 -2.94686 D14 -2.91665 0.00007 0.02373 0.00175 0.02548 -2.89117 D15 -0.80049 0.00010 0.02369 0.00268 0.02637 -0.77413 D16 1.24651 0.00007 0.02350 0.00270 0.02619 1.27270 D17 0.56030 0.00009 0.02640 0.00347 0.02988 0.59017 D18 2.67645 0.00012 0.02636 0.00440 0.03076 2.70721 D19 -1.55973 0.00008 0.02617 0.00441 0.03059 -1.52915 D20 -0.03830 -0.00002 0.00106 -0.00041 0.00063 -0.03768 D21 3.11788 -0.00005 -0.00027 -0.00207 -0.00234 3.11554 D22 3.11576 0.00001 0.00094 0.00154 0.00246 3.11822 D23 -0.01124 -0.00002 -0.00039 -0.00012 -0.00051 -0.01175 D24 -3.12775 0.00001 -0.00165 0.00274 0.00107 -3.12668 D25 0.00253 -0.00002 -0.00156 0.00099 -0.00058 0.00195 D26 -3.12513 -0.00007 0.00492 -0.00509 -0.00019 -3.12532 D27 0.00246 -0.00005 0.00619 -0.00350 0.00266 0.00511 D28 -3.13804 -0.00005 -0.00066 -0.00128 -0.00195 -3.13999 D29 0.01868 0.00005 0.00274 -0.00252 0.00024 0.01892 D30 0.01458 -0.00007 -0.00170 -0.00251 -0.00420 0.01039 D31 -3.11189 0.00003 0.00169 -0.00375 -0.00201 -3.11389 D32 -0.01935 0.00015 -0.00857 0.00849 -0.00007 -0.01941 D33 3.13858 -0.00006 0.00009 -0.00078 -0.00063 3.13795 D34 3.08004 -0.00004 0.01648 -0.00541 0.01130 3.09134 D35 0.02889 -0.00019 0.00775 -0.01026 -0.00252 0.02637 D36 -0.07712 0.00016 0.00824 0.00342 0.01181 -0.06531 D37 -3.12827 0.00000 -0.00050 -0.00143 -0.00201 -3.13028 D38 -3.08108 -0.00003 -0.01284 0.00319 -0.00943 -3.09051 D39 0.04554 -0.00012 -0.01617 0.00441 -0.01157 0.03397 D40 -0.02467 0.00015 -0.00320 0.00715 0.00393 -0.02074 D41 3.10195 0.00006 -0.00653 0.00837 0.00179 3.10375 D42 -0.01455 -0.00003 -0.00266 0.00378 0.00109 -0.01346 D43 -3.13802 0.00009 0.00137 0.00231 0.00370 -3.13432 D44 0.00382 -0.00002 0.00033 -0.00279 -0.00245 0.00137 D45 3.14002 0.00002 0.00193 -0.00098 0.00096 3.14098 D46 0.00152 0.00004 0.00172 0.00058 0.00231 0.00384 D47 -3.13472 -0.00000 0.00013 -0.00120 -0.00107 -3.13579 D48 1.14338 0.00002 0.00623 -0.00633 -0.00010 1.14328 D49 -3.01442 0.00003 0.00773 -0.00670 0.00104 -3.01338 D50 -1.01317 0.00006 0.00606 -0.00527 0.00079 -1.01239 D51 -0.95860 -0.00003 0.00747 -0.00853 -0.00106 -0.95966 D52 1.16678 -0.00003 0.00898 -0.00889 0.00008 1.16687 D53 -3.11516 0.00000 0.00730 -0.00747 -0.00017 -3.11532 D54 -3.01040 -0.00001 0.00681 -0.00768 -0.00087 -3.01127 D55 -0.88502 -0.00001 0.00831 -0.00804 0.00027 -0.88475 D56 1.11623 0.00002 0.00664 -0.00662 0.00002 1.11625 D57 3.10004 0.00002 0.00151 0.00121 0.00272 3.10276 D58 -1.06011 0.00003 0.00257 0.00041 0.00298 -1.05713 D59 0.98222 0.00002 0.00065 0.00185 0.00250 0.98472 D60 0.99571 -0.00001 -0.00008 0.00146 0.00138 0.99708 D61 3.11874 -0.00001 0.00098 0.00065 0.00163 3.12038 D62 -1.12212 -0.00001 -0.00094 0.00210 0.00115 -1.12096 D63 -1.03136 -0.00002 0.00125 0.00053 0.00178 -1.02958 D64 1.09168 -0.00002 0.00232 -0.00028 0.00204 1.09372 D65 3.13400 -0.00002 0.00039 0.00117 0.00156 3.13556 D66 3.09554 0.00001 0.00117 -0.00010 0.00107 3.09662 D67 -1.02162 -0.00003 0.00201 -0.00135 0.00067 -1.02095 D68 1.03988 -0.00002 0.00083 -0.00027 0.00056 1.04044 D69 0.94993 0.00004 0.00043 0.00092 0.00135 0.95127 D70 3.11595 -0.00000 0.00128 -0.00033 0.00094 3.11690 D71 -1.10574 0.00001 0.00009 0.00074 0.00084 -1.10490 D72 -1.07008 0.00002 0.00234 -0.00100 0.00134 -1.06874 D73 1.09594 -0.00003 0.00319 -0.00225 0.00094 1.09688 D74 -3.12575 -0.00001 0.00201 -0.00117 0.00083 -3.12491 D75 1.12357 -0.00003 0.00053 -0.00143 -0.00090 1.12266 D76 -1.03877 0.00001 -0.00016 -0.00042 -0.00058 -1.03934 D77 -3.05877 -0.00004 0.00057 -0.00115 -0.00059 -3.05936 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.176435 0.001800 NO RMS Displacement 0.035744 0.001200 NO Predicted change in Energy=-2.656884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.783407 -5.279468 1.095068 2 8 0 7.340826 -5.233147 2.355035 3 7 0 2.798339 -0.762597 1.051758 4 6 0 4.000102 -1.353625 1.153606 5 6 0 4.251287 -2.731937 1.028270 6 7 0 3.461185 -3.853263 0.822624 7 6 0 4.287414 -4.829819 0.821798 8 7 0 5.595781 -4.456754 0.988721 9 6 0 5.574716 -3.105295 1.139852 10 7 0 6.619811 -2.317877 1.369451 11 6 0 6.254519 -1.059285 1.472965 12 7 0 5.040254 -0.547910 1.378518 13 1 0 6.498189 -6.301175 0.898959 14 1 0 2.818495 0.208175 1.277531 15 6 0 1.506095 -1.426586 1.036460 16 1 0 4.021332 -5.859559 0.690281 17 1 0 7.039677 -0.348823 1.660304 18 1 0 7.486385 -4.952533 0.340011 19 1 0 7.701496 -4.365181 2.496171 20 6 0 0.417224 -0.470177 0.558248 21 6 0 0.569326 -0.027606 -0.898233 22 6 0 -0.565911 0.882498 -1.352421 23 8 0 -0.397533 1.335182 -2.668841 24 1 0 1.561913 -2.285167 0.384885 25 1 0 1.256579 -1.795104 2.028391 26 1 0 -0.538811 -0.970922 0.690352 27 1 0 0.391549 0.402594 1.209698 28 1 0 1.509052 0.493602 -1.045683 29 1 0 0.599872 -0.908708 -1.538465 30 1 0 -1.523903 0.376206 -1.239728 31 1 0 -0.600687 1.772806 -0.736794 32 1 0 -0.432981 0.598455 -3.262792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378542 0.000000 3 N 6.023684 6.505270 0.000000 4 C 4.812739 5.258761 1.343101 0.000000 5 C 3.592493 4.190657 2.447429 1.406609 0.000000 6 N 3.625664 4.393629 3.169240 2.578405 1.387055 7 C 2.550851 3.440467 4.337340 3.503794 2.108327 8 N 1.448663 2.348357 4.634269 3.493249 2.187286 9 C 2.487965 3.020524 3.633767 2.355408 1.379606 10 N 2.978770 3.160702 4.138052 2.799866 2.428530 11 C 4.269951 4.402186 3.494369 2.295871 2.647349 12 N 5.050403 5.310147 2.275752 1.334796 2.348429 13 H 1.078746 1.992706 6.662438 5.548291 4.219567 14 H 6.772595 7.156848 0.996885 1.962338 3.280135 15 C 6.534382 7.090319 1.452931 2.497822 3.039751 16 H 2.851213 3.766011 5.254084 4.529743 3.154225 17 H 4.969550 4.942667 4.304706 3.241202 3.722072 18 H 1.082208 2.039670 6.327711 5.076243 3.983793 19 H 1.908376 0.950456 6.253471 4.957043 4.089764 20 C 7.996608 8.593637 2.449238 3.737906 4.476217 21 C 8.376760 9.139728 3.051422 4.211720 4.957989 22 C 9.898106 10.661277 4.450235 5.668235 6.475896 23 O 10.463580 11.325391 5.334523 6.417162 7.198723 24 H 6.060874 6.779964 2.071639 2.720931 2.801121 25 H 6.599827 6.996063 2.096880 2.913258 3.293353 26 H 8.505424 9.111883 3.363121 4.578514 5.114724 27 H 8.553059 9.020300 2.678666 4.013614 4.975517 28 H 8.107402 8.852690 2.763975 3.801900 4.714365 29 H 8.017178 8.905087 3.400568 4.359674 4.821320 30 H 10.317428 11.089210 5.022903 6.263784 6.939538 31 H 10.373771 11.032244 4.602235 5.874984 6.851993 32 H 10.277021 11.224956 5.559607 6.554952 7.172662 6 7 8 9 10 6 N 0.000000 7 C 1.279186 0.000000 8 N 2.224474 1.370717 0.000000 9 C 2.264310 2.175382 1.360046 0.000000 10 N 3.554342 3.471290 2.401747 1.328521 0.000000 11 C 4.003994 4.302377 3.494456 2.181572 1.314614 12 N 3.705110 4.383087 3.967318 2.623515 2.372313 13 H 3.901473 2.656759 2.055307 3.335338 4.012831 14 H 4.137061 5.267523 5.436754 4.312168 4.565019 15 C 3.123598 4.400433 5.090160 4.402548 5.201478 16 H 2.087224 1.071663 2.129746 3.193914 4.444871 17 H 5.078229 5.325163 4.405786 3.164667 2.034221 18 H 4.200421 3.237374 2.059370 2.776061 2.958396 19 H 4.587271 3.830844 2.591299 2.819594 2.575072 20 C 4.558604 5.835607 6.549470 5.820810 6.522587 21 C 5.095081 6.312205 6.960115 6.219316 6.855370 22 C 6.586028 7.804650 8.482630 7.734418 8.323797 23 O 7.348469 8.493558 9.101873 8.360128 8.882329 24 H 2.501555 3.754265 4.620876 4.164754 5.152939 25 H 3.248105 4.455483 5.195572 4.599175 5.428790 26 H 4.932075 6.180681 7.062101 6.490979 7.315828 27 H 5.261636 6.535011 7.123631 6.259024 6.798362 28 H 5.118265 6.288529 6.733957 5.853055 6.313252 29 H 4.736271 5.877408 6.628303 6.061968 6.832379 30 H 6.855130 8.069944 8.888947 8.256733 8.965823 31 H 7.112190 8.361662 8.954386 8.090320 8.561866 32 H 7.188390 8.272373 8.942956 8.318260 8.927740 11 12 13 14 15 11 C 0.000000 12 N 1.320932 0.000000 13 H 5.278852 5.954461 0.000000 14 H 3.667547 2.349059 7.486996 0.000000 15 C 4.782569 3.657780 6.978648 2.110202 0.000000 16 H 5.351855 5.452109 2.524557 6.213621 5.108572 17 H 1.075326 2.028973 6.025226 4.274943 5.671973 18 H 4.237743 5.144196 1.762892 7.021470 6.977192 19 H 3.750953 4.785699 2.783362 6.800321 7.010641 20 C 5.937825 4.695881 8.431770 2.596851 1.526121 21 C 6.245667 5.044156 8.816971 3.138201 2.564706 22 C 7.633583 6.397905 10.323535 4.338844 3.915589 23 O 8.193767 7.035388 10.890093 5.214100 4.998042 24 H 4.970639 4.013008 6.384310 2.931309 1.079272 25 H 5.082256 4.036586 7.003911 2.648868 1.087194 26 H 6.838832 5.637241 8.830316 3.606460 2.123455 27 H 6.048207 4.747885 9.073485 2.435665 2.148982 28 H 5.592361 4.408049 8.651134 2.682058 2.832393 29 H 6.408308 5.325032 8.355231 3.754937 2.778431 30 H 8.362008 7.127227 10.654359 5.022076 4.196663 31 H 7.739355 6.456043 10.874691 4.265722 4.221264 32 H 8.360511 7.267201 10.628555 5.598120 5.132677 16 17 18 19 20 16 H 0.000000 17 H 6.357638 0.000000 18 H 3.598885 4.810079 0.000000 19 H 4.363257 4.155455 2.245057 0.000000 20 C 6.484787 6.714621 8.373301 8.484529 0.000000 21 C 6.960704 6.965252 8.581017 9.011348 1.529817 22 C 8.406591 8.272704 10.087189 10.521398 2.539083 23 O 9.087044 8.768664 10.523531 11.169860 3.786457 24 H 4.349516 5.948279 6.497401 6.817512 2.152802 25 H 5.094526 5.972557 7.185434 6.954213 2.149714 26 H 6.685334 7.665592 8.965475 9.093110 1.087290 27 H 7.256699 6.705615 8.931429 8.821679 1.089393 28 H 7.048956 6.214488 8.204209 8.631273 2.166460 29 H 6.417525 7.212260 8.203978 8.868966 2.149854 30 H 8.565007 9.070323 10.586611 11.024776 2.777959 31 H 9.036183 8.283873 10.573099 10.819113 2.782849 32 H 8.784853 8.998601 10.320369 11.134319 4.057729 21 22 23 24 25 21 C 0.000000 22 C 1.524251 0.000000 23 O 2.434556 1.402225 0.000000 24 H 2.779964 4.192847 5.125583 0.000000 25 H 3.487333 4.681978 5.882072 1.741983 0.000000 26 H 2.154394 2.758410 4.077040 2.496716 2.386012 27 H 2.158715 2.776958 4.066380 3.045345 2.499682 28 H 1.084658 2.133260 2.641584 3.125840 3.840814 29 H 1.089574 2.145246 2.703259 2.553319 3.733554 30 H 2.159002 1.089395 2.056869 4.386859 4.808978 31 H 2.153248 1.082983 1.991380 4.733091 4.881154 32 H 2.643428 1.935940 0.946995 5.059686 6.048169 26 27 28 29 30 26 H 0.000000 27 H 1.738343 0.000000 28 H 3.058167 2.518698 0.000000 29 H 2.503616 3.052100 1.742388 0.000000 30 H 2.551542 3.109557 3.041422 2.500134 0.000000 31 H 3.093318 2.578924 2.486518 3.045412 1.748073 32 H 4.254584 4.552074 2.949247 2.512295 2.309176 31 32 31 H 0.000000 32 H 2.790679 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.408194 -0.918258 -0.738980 2 8 0 5.197818 -0.316618 0.217526 3 7 0 -1.207738 0.702002 0.717326 4 6 0 0.076095 0.867630 0.359190 5 6 0 1.010520 -0.162825 0.150481 6 7 0 0.979676 -1.545219 0.259829 7 6 0 2.163715 -1.916261 -0.051127 8 7 0 3.002377 -0.886601 -0.390701 9 6 0 2.266788 0.248022 -0.244875 10 7 0 2.688999 1.494326 -0.427723 11 6 0 1.728617 2.361606 -0.195991 12 7 0 0.482706 2.125403 0.173838 13 1 0 4.709116 -1.951646 -0.811422 14 1 0 -1.672864 1.560746 0.917315 15 6 0 -1.822133 -0.526211 1.191687 16 1 0 2.503815 -2.932333 -0.070957 17 1 0 1.982999 3.399049 -0.319795 18 1 0 4.525267 -0.442546 -1.703950 19 1 0 5.024620 0.617900 0.210830 20 6 0 -3.343649 -0.412608 1.158116 21 6 0 -3.929938 -0.281558 -0.248806 22 6 0 -5.453135 -0.225254 -0.242565 23 8 0 -5.989328 -0.047208 -1.525933 24 1 0 -1.494613 -1.344275 0.568525 25 1 0 -1.496154 -0.747301 2.205023 26 1 0 -3.748352 -1.298254 1.641900 27 1 0 -3.656251 0.432932 1.769770 28 1 0 -3.554041 0.609085 -0.740681 29 1 0 -3.605418 -1.128991 -0.851895 30 1 0 -5.862202 -1.120672 0.223989 31 1 0 -5.793729 0.622248 0.339318 32 1 0 -5.782697 -0.800393 -2.061485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1545620 0.1842367 0.1714720 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1194.1904037414 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.60D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999954 0.009527 0.000519 0.000724 Ang= 1.10 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) = -809.388023316 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0013 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 -0.000291450 0.000002289 -0.000255659 2 8 0.000498099 -0.000031939 0.000251381 3 7 0.000379682 0.000130828 -0.000045058 4 6 -0.001376598 -0.000960999 -0.000448486 5 6 -0.000053433 0.000506733 -0.000201300 6 7 -0.000016650 0.000031763 0.000553080 7 6 0.000141107 -0.000153441 -0.001005232 8 7 -0.000200940 0.000116369 0.000768199 9 6 0.000351120 -0.000250461 -0.000028108 10 7 0.000019950 -0.001189173 -0.000064913 11 6 -0.000395167 0.001380839 -0.000278478 12 7 0.000752044 0.000457239 0.000302326 13 1 -0.000169312 0.000008015 -0.000247562 14 1 0.000061043 -0.000129886 0.000163969 15 6 0.000205943 -0.000063680 -0.000083155 16 1 -0.000023116 0.000069192 0.000138407 17 1 -0.000001130 -0.000144892 0.000093623 18 1 0.000015957 0.000006569 0.000007430 19 1 0.000060776 0.000122846 0.000254426 20 6 -0.000113990 0.000061636 0.000052078 21 6 0.000124777 -0.000046687 -0.000144652 22 6 -0.000074695 -0.000036886 0.000098022 23 8 -0.000008883 0.000173443 -0.000031489 24 1 0.000136041 0.000005348 0.000030588 25 1 -0.000041878 0.000045384 0.000126439 26 1 0.000011186 -0.000035332 0.000008529 27 1 0.000033324 0.000036378 -0.000010616 28 1 -0.000009302 0.000024900 0.000068313 29 1 -0.000049518 -0.000016685 0.000003342 30 1 -0.000023126 -0.000013697 -0.000012993 31 1 0.000028868 0.000024144 0.000014522 32 1 0.000029273 -0.000130156 -0.000076972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380839 RMS 0.000339660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059645 RMS 0.000169434 Search for a local minimum. Step number 20 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -2.97D-05 DEPred=-2.66D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 4.2426D+00 5.0010D-01 Trust test= 1.12D+00 RLast= 1.67D-01 DXMaxT set to 2.52D+00 ITU= 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00239 0.00260 0.00319 0.00457 Eigenvalues --- 0.00740 0.00971 0.01295 0.01351 0.01445 Eigenvalues --- 0.01790 0.02067 0.02197 0.02246 0.02374 Eigenvalues --- 0.02800 0.03303 0.03481 0.03520 0.04382 Eigenvalues --- 0.04710 0.04766 0.04825 0.05447 0.05722 Eigenvalues --- 0.05988 0.06662 0.07030 0.08080 0.08298 Eigenvalues --- 0.08554 0.09228 0.11703 0.11914 0.12175 Eigenvalues --- 0.12380 0.12703 0.13998 0.15497 0.15687 Eigenvalues --- 0.15882 0.16069 0.16641 0.16659 0.20449 Eigenvalues --- 0.21316 0.21907 0.21954 0.22176 0.22683 Eigenvalues --- 0.23288 0.23692 0.24956 0.25728 0.26846 Eigenvalues --- 0.27659 0.28308 0.28976 0.29545 0.31073 Eigenvalues --- 0.33672 0.33723 0.33732 0.33752 0.33781 Eigenvalues --- 0.33824 0.33865 0.33911 0.34035 0.34605 Eigenvalues --- 0.35518 0.37664 0.38122 0.38364 0.38558 Eigenvalues --- 0.39606 0.40711 0.41665 0.42052 0.43961 Eigenvalues --- 0.46478 0.49218 0.49733 0.49851 0.51312 Eigenvalues --- 0.57118 0.62117 0.66958 0.70305 0.70533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-2.87120694D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06935 0.23848 -0.11299 -0.19484 Iteration 1 RMS(Cart)= 0.01952137 RMS(Int)= 0.00006715 Iteration 2 RMS(Cart)= 0.00015256 RMS(Int)= 0.00002876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60507 0.00069 -0.00113 0.00118 0.00006 2.60513 R2 2.73758 0.00003 0.00288 -0.00144 0.00145 2.73902 R3 2.03853 0.00008 0.00007 0.00002 0.00009 2.03863 R4 2.04508 0.00001 -0.00010 0.00025 0.00015 2.04523 R5 1.79610 0.00017 0.00052 -0.00007 0.00045 1.79655 R6 2.53809 -0.00062 -0.00039 -0.00006 -0.00045 2.53764 R7 1.88384 -0.00009 -0.00018 0.00008 -0.00011 1.88373 R8 2.74564 -0.00023 -0.00026 -0.00006 -0.00033 2.74532 R9 2.65811 -0.00027 0.00102 -0.00149 -0.00047 2.65764 R10 2.52240 0.00086 -0.00157 0.00247 0.00090 2.52329 R11 2.62115 -0.00003 -0.00058 0.00037 -0.00024 2.62091 R12 2.60708 0.00020 -0.00002 0.00060 0.00057 2.60764 R13 2.41731 0.00007 0.00129 -0.00066 0.00063 2.41794 R14 2.59028 0.00001 -0.00256 0.00148 -0.00106 2.58922 R15 2.02515 -0.00008 -0.00002 -0.00010 -0.00012 2.02503 R16 2.57011 -0.00022 -0.00002 -0.00017 -0.00017 2.56994 R17 2.51054 -0.00026 0.00048 -0.00100 -0.00051 2.51003 R18 2.48426 0.00106 -0.00136 0.00230 0.00094 2.48520 R19 2.49620 -0.00025 0.00098 -0.00154 -0.00056 2.49564 R20 2.03207 -0.00008 -0.00002 -0.00018 -0.00019 2.03188 R21 2.88395 0.00007 0.00009 0.00024 0.00033 2.88428 R22 2.03953 -0.00002 0.00006 -0.00016 -0.00010 2.03943 R23 2.05450 0.00011 -0.00018 0.00039 0.00021 2.05471 R24 2.89093 0.00007 -0.00086 0.00052 -0.00034 2.89060 R25 2.05468 0.00001 0.00015 -0.00005 0.00010 2.05478 R26 2.05865 0.00002 0.00026 -0.00007 0.00019 2.05884 R27 2.88042 0.00005 -0.00020 0.00016 -0.00004 2.88038 R28 2.04971 -0.00001 0.00029 -0.00017 0.00011 2.04982 R29 2.05900 0.00001 0.00028 -0.00011 0.00017 2.05916 R30 2.64982 0.00012 -0.00047 0.00042 -0.00005 2.64978 R31 2.05866 0.00003 0.00020 -0.00006 0.00014 2.05880 R32 2.04654 0.00003 0.00013 -0.00000 0.00012 2.04666 R33 1.78956 0.00015 0.00002 0.00012 0.00015 1.78971 A1 1.96006 0.00054 -0.00102 0.00102 -0.00000 1.96006 A2 1.88062 0.00008 0.00201 -0.00063 0.00139 1.88201 A3 1.94430 -0.00018 0.00117 -0.00137 -0.00021 1.94408 A4 1.88366 -0.00032 0.00116 -0.00194 -0.00077 1.88289 A5 1.88572 -0.00015 -0.00329 0.00296 -0.00034 1.88538 A6 1.90820 0.00002 0.00005 -0.00014 -0.00009 1.90811 A7 1.89636 0.00039 -0.00162 0.00230 0.00068 1.89705 A8 1.97496 0.00007 0.00055 -0.00025 0.00026 1.97523 A9 2.20869 -0.00024 0.00219 -0.00179 0.00037 2.20906 A10 2.05488 0.00016 -0.00052 0.00058 0.00002 2.05490 A11 2.19472 0.00026 -0.00056 0.00147 0.00091 2.19563 A12 2.03131 -0.00028 0.00029 -0.00099 -0.00070 2.03061 A13 2.05707 0.00002 0.00028 -0.00049 -0.00021 2.05686 A14 2.35132 -0.00006 0.00089 -0.00072 0.00017 2.35149 A15 2.01449 0.00018 -0.00077 0.00064 -0.00012 2.01437 A16 1.91733 -0.00012 -0.00011 0.00009 -0.00004 1.91730 A17 1.82279 0.00006 -0.00041 0.00021 -0.00021 1.82258 A18 1.99179 -0.00005 0.00024 -0.00009 0.00018 1.99197 A19 2.18128 -0.00000 -0.00100 0.00023 -0.00079 2.18049 A20 2.11001 0.00006 0.00073 -0.00006 0.00064 2.11065 A21 2.26125 -0.00003 0.00323 -0.00172 0.00135 2.26260 A22 2.17592 -0.00001 -0.00241 0.00185 -0.00075 2.17518 A23 1.84336 0.00005 0.00034 0.00005 0.00032 1.84368 A24 1.84917 0.00006 -0.00011 -0.00012 -0.00019 1.84898 A25 2.22459 -0.00001 0.00034 0.00008 0.00041 2.22501 A26 2.20928 -0.00006 -0.00023 0.00005 -0.00021 2.20907 A27 1.94171 0.00006 -0.00001 -0.00014 -0.00014 1.94156 A28 2.24010 -0.00014 -0.00011 -0.00020 -0.00031 2.23979 A29 2.03015 -0.00004 0.00032 -0.00073 -0.00041 2.02974 A30 2.01294 0.00018 -0.00021 0.00093 0.00072 2.01366 A31 2.08828 -0.00011 0.00027 0.00011 0.00037 2.08866 A32 1.92995 0.00008 -0.00052 0.00080 0.00028 1.93023 A33 1.90066 -0.00010 -0.00024 -0.00034 -0.00058 1.90008 A34 1.92775 -0.00003 0.00015 -0.00043 -0.00027 1.92748 A35 1.92439 0.00003 0.00050 -0.00014 0.00036 1.92474 A36 1.91195 -0.00001 0.00022 -0.00012 0.00010 1.91204 A37 1.86820 0.00003 -0.00010 0.00021 0.00011 1.86830 A38 1.99182 -0.00008 -0.00000 -0.00058 -0.00058 1.99123 A39 1.87619 -0.00000 0.00065 -0.00022 0.00043 1.87662 A40 1.90870 0.00004 -0.00046 0.00035 -0.00011 1.90859 A41 1.91381 0.00004 0.00048 -0.00003 0.00045 1.91427 A42 1.91761 0.00001 0.00028 -0.00014 0.00014 1.91774 A43 1.85000 0.00001 -0.00102 0.00072 -0.00030 1.84970 A44 1.96316 0.00003 0.00099 -0.00038 0.00061 1.96377 A45 1.93326 -0.00005 -0.00006 -0.00041 -0.00048 1.93278 A46 1.90527 -0.00000 0.00022 -0.00012 0.00010 1.90537 A47 1.89425 0.00001 -0.00001 0.00006 0.00006 1.89431 A48 1.90565 -0.00003 -0.00015 -0.00009 -0.00023 1.90542 A49 1.85920 0.00004 -0.00111 0.00103 -0.00009 1.85911 A50 1.96391 -0.00003 0.00020 -0.00035 -0.00015 1.96376 A51 1.92477 0.00001 0.00003 0.00001 0.00004 1.92481 A52 1.92345 -0.00000 -0.00014 0.00011 -0.00004 1.92341 A53 1.93130 0.00001 0.00027 -0.00020 0.00007 1.93137 A54 1.84640 0.00001 0.00017 0.00003 0.00020 1.84660 A55 1.87027 0.00001 -0.00058 0.00046 -0.00012 1.87015 A56 1.91046 -0.00003 0.00005 -0.00012 -0.00007 1.91039 D1 -1.19954 0.00002 0.00438 -0.00264 0.00174 -1.19781 D2 3.01149 0.00004 0.00224 -0.00046 0.00179 3.01327 D3 0.91850 0.00008 0.00022 0.00092 0.00114 0.91963 D4 -1.95100 -0.00013 -0.02122 0.00161 -0.01960 -1.97060 D5 1.10083 0.00009 -0.00715 0.00481 -0.00233 1.09850 D6 0.11937 0.00008 -0.01858 0.00020 -0.01838 0.10098 D7 -3.11199 0.00030 -0.00451 0.00339 -0.00111 -3.11309 D8 2.18093 -0.00015 -0.01966 0.00059 -0.01909 2.16184 D9 -1.05042 0.00007 -0.00559 0.00378 -0.00181 -1.05224 D10 3.02386 -0.00003 0.00705 -0.00465 0.00241 3.02627 D11 -0.13185 -0.00001 0.00736 -0.00501 0.00236 -0.12949 D12 0.20885 0.00000 -0.00029 0.00038 0.00009 0.20894 D13 -2.94686 0.00002 0.00003 0.00002 0.00004 -2.94682 D14 -2.89117 0.00005 0.01494 0.00192 0.01686 -2.87431 D15 -0.77413 0.00007 0.01508 0.00202 0.01710 -0.75703 D16 1.27270 0.00003 0.01491 0.00182 0.01673 1.28943 D17 0.59017 0.00010 0.00708 0.00732 0.01440 0.60457 D18 2.70721 0.00012 0.00722 0.00742 0.01465 2.72186 D19 -1.52915 0.00008 0.00705 0.00722 0.01428 -1.51487 D20 -0.03768 -0.00002 0.00240 0.00013 0.00251 -0.03517 D21 3.11554 0.00005 0.00074 -0.00055 0.00019 3.11574 D22 3.11822 -0.00003 0.00208 0.00050 0.00256 3.12078 D23 -0.01175 0.00003 0.00043 -0.00018 0.00024 -0.01150 D24 -3.12668 0.00001 -0.00097 0.00101 0.00003 -3.12665 D25 0.00195 0.00003 -0.00070 0.00069 -0.00001 0.00195 D26 -3.12532 -0.00014 0.00146 -0.00365 -0.00219 -3.12751 D27 0.00511 -0.00021 0.00304 -0.00300 0.00003 0.00514 D28 -3.13999 0.00002 -0.00009 0.00029 0.00019 -3.13980 D29 0.01892 -0.00004 0.00013 -0.00053 -0.00039 0.01853 D30 0.01039 0.00007 -0.00136 -0.00022 -0.00157 0.00882 D31 -3.11389 0.00001 -0.00113 -0.00104 -0.00214 -3.11603 D32 -0.01941 0.00028 -0.00368 0.00525 0.00158 -0.01783 D33 3.13795 0.00000 0.00003 -0.00075 -0.00069 3.13726 D34 3.09134 -0.00005 0.01469 -0.00270 0.01211 3.10345 D35 0.02637 -0.00024 0.00294 -0.00553 -0.00259 0.02378 D36 -0.06531 0.00021 0.01115 0.00303 0.01427 -0.05104 D37 -3.13028 0.00002 -0.00060 0.00021 -0.00043 -3.13071 D38 -3.09051 -0.00008 -0.01233 0.00070 -0.01151 -3.10202 D39 0.03397 -0.00003 -0.01256 0.00152 -0.01093 0.02304 D40 -0.02074 0.00009 -0.00078 0.00316 0.00237 -0.01837 D41 3.10375 0.00015 -0.00101 0.00397 0.00294 3.10669 D42 -0.01346 -0.00002 -0.00039 0.00065 0.00025 -0.01321 D43 -3.13432 -0.00009 -0.00012 -0.00033 -0.00044 -3.13477 D44 0.00137 0.00010 0.00009 -0.00006 0.00004 0.00141 D45 3.14098 -0.00011 0.00126 -0.00127 -0.00001 3.14097 D46 0.00384 -0.00011 0.00046 -0.00061 -0.00015 0.00368 D47 -3.13579 0.00009 -0.00071 0.00059 -0.00011 -3.13590 D48 1.14328 -0.00002 0.00350 0.00005 0.00355 1.14683 D49 -3.01338 -0.00003 0.00458 -0.00053 0.00405 -3.00933 D50 -1.01239 -0.00000 0.00350 0.00038 0.00387 -1.00852 D51 -0.95966 0.00004 0.00380 0.00005 0.00385 -0.95580 D52 1.16687 0.00003 0.00489 -0.00053 0.00436 1.17123 D53 -3.11532 0.00006 0.00380 0.00038 0.00418 -3.11115 D54 -3.01127 -0.00001 0.00350 -0.00005 0.00345 -3.00782 D55 -0.88475 -0.00002 0.00458 -0.00062 0.00396 -0.88079 D56 1.11625 0.00001 0.00349 0.00028 0.00378 1.12002 D57 3.10276 -0.00002 0.00142 -0.00132 0.00010 3.10286 D58 -1.05713 -0.00002 0.00206 -0.00181 0.00025 -1.05688 D59 0.98472 -0.00000 0.00080 -0.00087 -0.00008 0.98464 D60 0.99708 0.00001 0.00022 -0.00062 -0.00039 0.99669 D61 3.12038 0.00001 0.00087 -0.00110 -0.00024 3.12014 D62 -1.12096 0.00003 -0.00040 -0.00017 -0.00056 -1.12153 D63 -1.02958 -0.00002 0.00102 -0.00139 -0.00037 -1.02994 D64 1.09372 -0.00002 0.00166 -0.00188 -0.00021 1.09351 D65 3.13556 -0.00001 0.00040 -0.00094 -0.00054 3.13502 D66 3.09662 -0.00001 0.00071 -0.00079 -0.00008 3.09654 D67 -1.02095 -0.00002 0.00124 -0.00130 -0.00006 -1.02101 D68 1.04044 -0.00000 0.00046 -0.00067 -0.00021 1.04023 D69 0.95127 0.00002 0.00014 -0.00005 0.00008 0.95136 D70 3.11690 0.00001 0.00066 -0.00056 0.00010 3.11700 D71 -1.10490 0.00003 -0.00011 0.00006 -0.00005 -1.10495 D72 -1.06874 -0.00001 0.00154 -0.00126 0.00028 -1.06846 D73 1.09688 -0.00002 0.00207 -0.00177 0.00030 1.09718 D74 -3.12491 -0.00000 0.00129 -0.00114 0.00015 -3.12476 D75 1.12266 -0.00002 0.00050 -0.00133 -0.00083 1.12183 D76 -1.03934 -0.00001 0.00010 -0.00093 -0.00083 -1.04017 D77 -3.05936 -0.00003 0.00055 -0.00139 -0.00083 -3.06019 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.069784 0.001800 NO RMS Displacement 0.019555 0.001200 NO Predicted change in Energy=-1.280018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.778083 -5.275243 1.072734 2 8 0 7.353104 -5.233042 2.324946 3 7 0 2.794357 -0.755930 1.074706 4 6 0 3.995001 -1.349608 1.171050 5 6 0 4.244668 -2.727175 1.037530 6 7 0 3.453721 -3.846343 0.824384 7 6 0 4.279728 -4.823482 0.815683 8 7 0 5.587739 -4.452802 0.986057 9 6 0 5.568231 -3.102325 1.145156 10 7 0 6.614461 -2.317621 1.377293 11 6 0 6.250561 -1.058757 1.488436 12 7 0 5.036806 -0.546062 1.398871 13 1 0 6.490441 -6.296113 0.875547 14 1 0 2.816823 0.213935 1.303892 15 6 0 1.500790 -1.416918 1.057842 16 1 0 4.012201 -5.851897 0.677399 17 1 0 7.037019 -0.350580 1.678365 18 1 0 7.470130 -4.944258 0.309275 19 1 0 7.713895 -4.364766 2.465444 20 6 0 0.416667 -0.462632 0.564285 21 6 0 0.576230 -0.038386 -0.896656 22 6 0 -0.553529 0.870108 -1.367360 23 8 0 -0.377255 1.305674 -2.688487 24 1 0 1.559084 -2.281607 0.414698 25 1 0 1.244778 -1.775673 2.051818 26 1 0 -0.541772 -0.958140 0.699100 27 1 0 0.391780 0.418058 1.205191 28 1 0 1.518614 0.477550 -1.046101 29 1 0 0.606460 -0.927328 -1.526127 30 1 0 -1.513975 0.368742 -1.252838 31 1 0 -0.587909 1.768094 -0.762850 32 1 0 -0.411932 0.561527 -3.273286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378573 0.000000 3 N 6.024472 6.510746 0.000000 4 C 4.813088 5.262071 1.342864 0.000000 5 C 3.593339 4.195139 2.447568 1.406361 0.000000 6 N 3.626957 4.402250 3.169870 2.578148 1.386926 7 C 2.551851 3.448370 4.338018 3.503591 2.108305 8 N 1.449428 2.349024 4.634404 3.492971 2.187299 9 C 2.488083 3.019541 3.633856 2.355364 1.379906 10 N 2.977759 3.153303 4.138071 2.800206 2.428805 11 C 4.269642 4.397728 3.494026 2.296274 2.647743 12 N 5.050105 5.309486 2.275457 1.335270 2.348469 13 H 1.078794 1.993756 6.662907 5.548194 4.219841 14 H 6.773189 7.161701 0.996829 1.962248 3.280216 15 C 6.537332 7.100559 1.452758 2.497686 3.040732 16 H 2.852880 3.776112 5.254510 4.529303 3.153985 17 H 4.968515 4.935222 4.304520 3.241804 3.722378 18 H 1.082289 2.039613 6.323830 5.073527 3.981133 19 H 1.909018 0.950691 6.257771 4.959516 4.093431 20 C 7.992957 8.600633 2.449482 3.736224 4.472774 21 C 8.352613 9.126291 3.053068 4.205081 4.942479 22 C 9.872787 10.648775 4.451519 5.662137 6.461163 23 O 10.423728 11.298131 5.335818 6.408055 7.176994 24 H 6.052505 6.777218 2.071039 2.715582 2.792635 25 H 6.619898 7.024218 2.096621 2.919077 3.306580 26 H 8.506307 9.123992 3.363291 4.578024 5.114101 27 H 8.556640 9.035974 2.677247 4.013604 4.976479 28 H 8.077506 8.832672 2.765287 3.792988 4.695013 29 H 7.984195 8.881843 3.403028 4.351470 4.800869 30 H 10.296654 11.081770 5.024348 6.259136 6.927659 31 H 10.355472 11.027696 4.602938 5.870529 6.841243 32 H 10.229960 11.189862 5.560666 6.544129 7.147210 6 7 8 9 10 6 N 0.000000 7 C 1.279516 0.000000 8 N 2.224401 1.370155 0.000000 9 C 2.264422 2.175126 1.359956 0.000000 10 N 3.554289 3.470695 2.401295 1.328248 0.000000 11 C 4.004236 4.302317 3.494461 2.181648 1.315111 12 N 3.705138 4.382875 3.966934 2.623217 2.372316 13 H 3.902007 2.656968 2.055451 3.335182 4.011923 14 H 4.137804 5.268207 5.436674 4.311963 4.564671 15 C 3.125787 4.402932 5.091649 4.403669 5.202206 16 H 2.087043 1.071602 2.129567 3.193770 4.444402 17 H 5.078352 5.324822 4.405443 3.164451 2.034319 18 H 4.195508 3.232600 2.059844 2.776442 2.961765 19 H 4.594662 3.837400 2.591694 2.817940 2.565858 20 C 4.554212 5.831247 6.545176 5.817560 6.520323 21 C 5.073704 6.288493 6.938796 6.202967 6.842951 22 C 6.565570 7.780939 8.460917 7.718090 8.311126 23 O 7.318464 8.457733 9.068818 8.335231 8.862444 24 H 2.491163 3.744838 4.612006 4.156971 5.146331 25 H 3.267062 4.475275 5.211926 4.612406 5.438951 26 H 4.931671 6.180721 7.061580 6.490658 7.315723 27 H 5.263612 6.537706 7.125398 6.260379 6.799656 28 H 5.093074 6.260266 6.707892 5.832368 6.297100 29 H 4.706639 5.844397 6.599483 6.040326 6.816072 30 H 6.838114 8.050153 8.870980 8.243563 8.955758 31 H 7.097605 8.344730 8.938504 8.078337 8.552626 32 H 7.152866 8.229802 8.904018 8.289076 8.904357 11 12 13 14 15 11 C 0.000000 12 N 1.320636 0.000000 13 H 5.278549 5.953991 0.000000 14 H 3.666655 2.348391 7.487301 0.000000 15 C 4.782678 3.657608 6.981145 2.110015 0.000000 16 H 5.351843 5.451809 2.525522 6.214156 5.110866 17 H 1.075223 2.029084 6.024337 4.274221 5.672033 18 H 4.239680 5.143191 1.762942 7.017798 6.973915 19 H 3.745075 4.784024 2.784729 6.804044 7.019531 20 C 5.936643 4.695655 8.427165 2.601059 1.526297 21 C 6.239218 5.042213 8.790776 3.150608 2.564220 22 C 7.627039 6.396046 10.295769 4.350335 3.915651 23 O 8.183224 7.031889 10.846877 5.228108 4.997454 24 H 4.965705 4.009397 6.375494 2.932627 1.079222 25 H 5.088146 4.039525 7.023886 2.643721 1.087306 26 H 6.838784 5.637377 8.830465 3.608281 2.123967 27 H 6.048679 4.747979 9.076477 2.435619 2.149129 28 H 5.583496 4.404922 8.619414 2.697647 2.831237 29 H 6.400057 5.322493 8.319442 3.767915 2.777845 30 H 8.357054 7.126090 10.631133 5.031564 4.197217 31 H 7.734600 6.454903 10.854438 4.275398 4.221598 32 H 8.347941 7.262543 10.577466 5.612150 5.131415 16 17 18 19 20 16 H 0.000000 17 H 6.357353 0.000000 18 H 3.593966 4.812886 0.000000 19 H 4.371636 4.146245 2.245951 0.000000 20 C 6.479570 6.714372 8.360702 8.490617 0.000000 21 C 6.934007 6.962039 8.546795 8.998196 1.529638 22 C 8.379277 8.269397 10.049729 10.509262 2.539435 23 O 9.045846 8.762649 10.470419 11.143769 3.786521 24 H 4.339788 5.944198 6.483925 6.813722 2.153175 25 H 5.115003 5.976656 7.199402 6.980255 2.150023 26 H 6.684908 7.665909 8.957213 9.103906 1.087341 27 H 7.259363 6.706258 8.925253 8.836120 1.089493 28 H 7.017858 6.209775 8.164165 8.611648 2.166004 29 H 6.380123 7.207877 8.161764 8.846708 2.149833 30 H 8.541708 9.068014 10.553782 11.017500 2.778578 31 H 9.016629 8.281777 10.542159 10.814518 2.783272 32 H 8.735723 8.990976 10.260375 11.100920 4.057392 21 22 23 24 25 21 C 0.000000 22 C 1.524231 0.000000 23 O 2.434397 1.402201 0.000000 24 H 2.778074 4.191918 5.123256 0.000000 25 H 3.486921 4.682397 5.881852 1.742102 0.000000 26 H 2.154603 2.759146 4.077704 2.499209 2.385365 27 H 2.158732 2.777765 4.066941 3.045599 2.501368 28 H 1.084717 2.133327 2.641503 3.122262 3.840456 29 H 1.089663 2.145124 2.702790 2.551150 3.732134 30 H 2.159069 1.089469 2.056955 4.387336 4.809364 31 H 2.153252 1.083048 1.991553 4.732471 4.882559 32 H 2.642864 1.935930 0.947073 5.056633 6.046811 26 27 28 29 30 26 H 0.000000 27 H 1.738266 0.000000 28 H 3.058125 2.518255 0.000000 29 H 2.504201 3.052253 1.742450 0.000000 30 H 2.552618 3.110666 3.041575 2.500146 0.000000 31 H 3.093830 2.579840 2.486599 3.045392 1.748106 32 H 4.255126 4.552284 2.948629 2.511250 2.309519 31 32 31 H 0.000000 32 H 2.790889 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.394158 -0.938162 -0.742917 2 8 0 5.197417 -0.318857 0.190731 3 7 0 -1.206999 0.722748 0.727690 4 6 0 0.076067 0.877602 0.362938 5 6 0 1.005419 -0.158887 0.163320 6 7 0 0.968963 -1.539799 0.287078 7 6 0 2.150462 -1.919111 -0.024925 8 7 0 2.992421 -0.896938 -0.376480 9 6 0 2.262129 0.242327 -0.241461 10 7 0 2.688840 1.484212 -0.441175 11 6 0 1.732516 2.358568 -0.216538 12 7 0 0.487391 2.131734 0.160675 13 1 0 4.691413 -1.973646 -0.799570 14 1 0 -1.668003 1.586131 0.916674 15 6 0 -1.825984 -0.496056 1.219502 16 1 0 2.485603 -2.936909 -0.034855 17 1 0 1.991066 3.393135 -0.354116 18 1 0 4.498803 -0.481573 -1.718584 19 1 0 5.024873 0.615796 0.169094 20 6 0 -3.347300 -0.384267 1.167682 21 6 0 -3.918264 -0.286341 -0.248016 22 6 0 -5.441427 -0.230704 -0.260525 23 8 0 -5.962721 -0.082792 -1.553793 24 1 0 -1.491099 -1.325664 0.615911 25 1 0 -1.510443 -0.696857 2.240456 26 1 0 -3.757021 -1.258346 1.668105 27 1 0 -3.666423 0.475325 1.756121 28 1 0 -3.536905 0.592907 -0.756052 29 1 0 -3.586845 -1.147348 -0.827840 30 1 0 -5.855652 -1.115296 0.222027 31 1 0 -5.788871 0.629892 0.297732 32 1 0 -5.749026 -0.847874 -2.069478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1446296 0.1848212 0.1721330 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1194.4664470562 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.59D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 0.006761 0.000289 0.000379 Ang= 0.78 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) = -809.388038975 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0013 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 -0.000500865 0.000289115 -0.000156424 2 8 0.000374300 -0.000039871 0.000113146 3 7 0.000265464 0.000057522 -0.000181990 4 6 -0.000955446 -0.000609599 -0.000297413 5 6 0.000147826 0.000443044 -0.000241543 6 7 0.000246202 -0.000248572 0.000554032 7 6 -0.000430522 -0.000101120 -0.000848066 8 7 0.000469467 0.000145893 0.000590994 9 6 0.000023529 -0.000310023 0.000062224 10 7 0.000060292 -0.000690499 -0.000042989 11 6 -0.000287630 0.000810464 -0.000325355 12 7 0.000513787 0.000397840 0.000276696 13 1 -0.000067056 -0.000003145 -0.000089912 14 1 0.000071204 -0.000067212 0.000211511 15 6 0.000078406 -0.000083148 -0.000076119 16 1 0.000032973 0.000008019 0.000086773 17 1 0.000006682 -0.000051580 0.000095738 18 1 0.000015813 -0.000023595 0.000021913 19 1 -0.000102756 -0.000041310 0.000106141 20 6 -0.000118870 0.000028068 0.000179899 21 6 0.000213055 -0.000032232 -0.000260500 22 6 -0.000111740 -0.000036757 0.000196513 23 8 -0.000024571 0.000123969 -0.000094423 24 1 0.000079390 0.000049041 0.000056952 25 1 -0.000045655 0.000075123 0.000107220 26 1 0.000043211 -0.000058647 -0.000025498 27 1 0.000033151 -0.000001697 -0.000059764 28 1 -0.000047816 0.000014043 0.000073895 29 1 -0.000061558 0.000010541 0.000051044 30 1 0.000017550 0.000002454 -0.000030100 31 1 0.000033093 0.000004733 -0.000033317 32 1 0.000029092 -0.000060862 -0.000021279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955446 RMS 0.000261539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680410 RMS 0.000120331 Search for a local minimum. Step number 21 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -1.57D-05 DEPred=-1.28D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 4.2426D+00 1.7516D-01 Trust test= 1.22D+00 RLast= 5.84D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00108 0.00247 0.00264 0.00319 0.00404 Eigenvalues --- 0.00758 0.00865 0.01326 0.01351 0.01460 Eigenvalues --- 0.01796 0.02072 0.02199 0.02241 0.02383 Eigenvalues --- 0.02795 0.03310 0.03479 0.03561 0.04386 Eigenvalues --- 0.04717 0.04781 0.04840 0.05446 0.05729 Eigenvalues --- 0.05984 0.06640 0.07180 0.08111 0.08305 Eigenvalues --- 0.08550 0.09229 0.11719 0.12036 0.12203 Eigenvalues --- 0.12419 0.12714 0.13998 0.15132 0.15725 Eigenvalues --- 0.16054 0.16065 0.16691 0.16883 0.19795 Eigenvalues --- 0.21655 0.21887 0.21975 0.22183 0.22702 Eigenvalues --- 0.23156 0.23832 0.24973 0.25801 0.26889 Eigenvalues --- 0.27774 0.28411 0.28890 0.29366 0.30324 Eigenvalues --- 0.33662 0.33724 0.33742 0.33773 0.33815 Eigenvalues --- 0.33844 0.33896 0.33938 0.34032 0.34595 Eigenvalues --- 0.36347 0.37697 0.38212 0.38369 0.38718 Eigenvalues --- 0.39654 0.41029 0.41665 0.42205 0.44824 Eigenvalues --- 0.45934 0.49343 0.49771 0.49919 0.52028 Eigenvalues --- 0.56220 0.62087 0.64789 0.70100 0.71360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-2.78686463D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32173 -1.18913 -0.11823 -0.11247 0.09809 Iteration 1 RMS(Cart)= 0.02562730 RMS(Int)= 0.00011495 Iteration 2 RMS(Cart)= 0.00026567 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60513 0.00031 -0.00001 0.00019 0.00017 2.60530 R2 2.73902 -0.00033 0.00160 -0.00145 0.00015 2.73918 R3 2.03863 0.00004 0.00009 0.00003 0.00012 2.03875 R4 2.04523 -0.00001 0.00024 -0.00017 0.00007 2.04530 R5 1.79655 -0.00006 0.00056 -0.00042 0.00013 1.79668 R6 2.53764 -0.00040 -0.00044 -0.00025 -0.00069 2.53695 R7 1.88373 -0.00002 -0.00016 0.00013 -0.00002 1.88371 R8 2.74532 -0.00012 -0.00040 0.00002 -0.00038 2.74493 R9 2.65764 -0.00009 -0.00063 0.00004 -0.00059 2.65705 R10 2.52329 0.00060 0.00158 0.00020 0.00178 2.52507 R11 2.62091 0.00010 -0.00019 0.00034 0.00013 2.62104 R12 2.60764 0.00003 0.00092 -0.00027 0.00064 2.60829 R13 2.41794 -0.00021 0.00069 -0.00054 0.00015 2.41808 R14 2.58922 0.00025 -0.00107 0.00082 -0.00023 2.58899 R15 2.02503 -0.00003 -0.00010 -0.00001 -0.00011 2.02493 R16 2.56994 -0.00017 0.00016 -0.00042 -0.00024 2.56970 R17 2.51003 -0.00009 -0.00084 0.00003 -0.00081 2.50922 R18 2.48520 0.00068 0.00161 0.00012 0.00173 2.48693 R19 2.49564 -0.00017 -0.00091 0.00010 -0.00082 2.49482 R20 2.03188 -0.00001 -0.00029 0.00015 -0.00015 2.03173 R21 2.88428 0.00000 0.00049 -0.00027 0.00023 2.88451 R22 2.03943 -0.00007 -0.00012 -0.00025 -0.00037 2.03906 R23 2.05471 0.00008 0.00034 0.00008 0.00042 2.05513 R24 2.89060 0.00012 -0.00041 0.00047 0.00006 2.89066 R25 2.05478 -0.00001 0.00013 -0.00008 0.00006 2.05483 R26 2.05884 -0.00004 0.00025 -0.00024 0.00001 2.05885 R27 2.88038 0.00006 -0.00001 0.00015 0.00015 2.88053 R28 2.04982 -0.00005 0.00017 -0.00020 -0.00003 2.04979 R29 2.05916 -0.00004 0.00022 -0.00020 0.00001 2.05918 R30 2.64978 0.00013 -0.00003 0.00027 0.00023 2.65001 R31 2.05880 -0.00002 0.00018 -0.00016 0.00003 2.05882 R32 2.04666 -0.00002 0.00019 -0.00014 0.00005 2.04671 R33 1.78971 0.00006 0.00027 -0.00006 0.00021 1.78992 A1 1.96006 0.00035 -0.00013 0.00087 0.00074 1.96080 A2 1.88201 -0.00005 0.00006 0.00009 0.00015 1.88216 A3 1.94408 -0.00009 0.00018 -0.00028 -0.00009 1.94399 A4 1.88289 -0.00014 -0.00058 0.00006 -0.00052 1.88237 A5 1.88538 -0.00008 0.00016 -0.00041 -0.00025 1.88513 A6 1.90811 0.00001 0.00028 -0.00034 -0.00005 1.90806 A7 1.89705 0.00014 0.00130 -0.00093 0.00036 1.89741 A8 1.97523 -0.00003 0.00065 -0.00105 -0.00044 1.97478 A9 2.20906 -0.00008 0.00081 -0.00024 0.00053 2.20959 A10 2.05490 0.00009 0.00050 -0.00054 -0.00008 2.05483 A11 2.19563 0.00025 0.00142 0.00071 0.00214 2.19776 A12 2.03061 -0.00026 -0.00102 -0.00068 -0.00170 2.02891 A13 2.05686 0.00001 -0.00040 -0.00004 -0.00043 2.05643 A14 2.35149 -0.00002 -0.00016 0.00025 0.00009 2.35158 A15 2.01437 0.00015 0.00007 0.00026 0.00033 2.01470 A16 1.91730 -0.00014 0.00012 -0.00052 -0.00041 1.91688 A17 1.82258 0.00017 -0.00022 0.00069 0.00046 1.82304 A18 1.99197 -0.00015 0.00020 -0.00063 -0.00039 1.99158 A19 2.18049 0.00011 -0.00117 0.00099 -0.00020 2.18028 A20 2.11065 0.00004 0.00102 -0.00034 0.00065 2.11130 A21 2.26260 -0.00015 0.00048 -0.00030 -0.00000 2.26260 A22 2.17518 0.00011 0.00048 0.00016 0.00046 2.17564 A23 1.84368 0.00005 0.00052 0.00009 0.00054 1.84422 A24 1.84898 0.00006 -0.00049 0.00038 -0.00008 1.84889 A25 2.22501 -0.00005 0.00034 -0.00006 0.00027 2.22528 A26 2.20907 -0.00001 0.00018 -0.00030 -0.00015 2.20892 A27 1.94156 0.00005 -0.00003 -0.00015 -0.00017 1.94139 A28 2.23979 -0.00005 -0.00045 0.00032 -0.00012 2.23966 A29 2.02974 -0.00002 -0.00066 -0.00008 -0.00074 2.02900 A30 2.01366 0.00007 0.00111 -0.00025 0.00085 2.01451 A31 2.08866 -0.00012 0.00048 -0.00032 0.00015 2.08881 A32 1.93023 0.00007 0.00053 0.00003 0.00055 1.93078 A33 1.90008 -0.00007 -0.00044 -0.00058 -0.00102 1.89906 A34 1.92748 -0.00001 -0.00065 0.00046 -0.00019 1.92729 A35 1.92474 0.00000 0.00036 -0.00016 0.00020 1.92494 A36 1.91204 -0.00003 0.00008 -0.00016 -0.00007 1.91197 A37 1.86830 0.00004 0.00011 0.00042 0.00053 1.86883 A38 1.99123 -0.00002 -0.00093 0.00017 -0.00076 1.99047 A39 1.87662 -0.00003 0.00067 -0.00050 0.00017 1.87679 A40 1.90859 0.00003 -0.00018 0.00023 0.00005 1.90863 A41 1.91427 0.00003 0.00063 -0.00001 0.00062 1.91489 A42 1.91774 -0.00003 0.00017 -0.00047 -0.00030 1.91744 A43 1.84970 0.00003 -0.00031 0.00063 0.00032 1.85001 A44 1.96377 -0.00003 0.00080 -0.00057 0.00023 1.96401 A45 1.93278 -0.00002 -0.00064 -0.00009 -0.00073 1.93205 A46 1.90537 -0.00000 0.00008 -0.00018 -0.00010 1.90527 A47 1.89431 0.00002 0.00000 0.00013 0.00013 1.89444 A48 1.90542 0.00000 -0.00031 0.00017 -0.00014 1.90528 A49 1.85911 0.00003 0.00002 0.00061 0.00063 1.85974 A50 1.96376 0.00001 -0.00029 0.00019 -0.00010 1.96365 A51 1.92481 -0.00000 0.00004 0.00005 0.00008 1.92490 A52 1.92341 0.00000 0.00000 0.00009 0.00009 1.92350 A53 1.93137 -0.00001 0.00006 -0.00021 -0.00015 1.93122 A54 1.84660 -0.00002 0.00031 -0.00040 -0.00009 1.84651 A55 1.87015 0.00002 -0.00010 0.00028 0.00018 1.87033 A56 1.91039 -0.00003 -0.00010 -0.00012 -0.00022 1.91017 D1 -1.19781 0.00005 0.00955 -0.00039 0.00916 -1.18864 D2 3.01327 0.00004 0.01031 -0.00104 0.00927 3.02254 D3 0.91963 0.00012 0.00980 -0.00050 0.00930 0.92893 D4 -1.97060 -0.00003 -0.01880 0.00326 -0.01555 -1.98615 D5 1.09850 0.00013 0.00749 0.00235 0.00984 1.10834 D6 0.10098 0.00003 -0.01919 0.00392 -0.01526 0.08572 D7 -3.11309 0.00018 0.00710 0.00301 0.01012 -3.10298 D8 2.16184 -0.00008 -0.01907 0.00333 -0.01574 2.14610 D9 -1.05224 0.00007 0.00722 0.00243 0.00964 -1.04259 D10 3.02627 -0.00004 0.00341 -0.00306 0.00035 3.02662 D11 -0.12949 -0.00003 0.00324 -0.00284 0.00041 -0.12908 D12 0.20894 0.00000 -0.00327 0.00364 0.00036 0.20930 D13 -2.94682 0.00002 -0.00344 0.00385 0.00041 -2.94640 D14 -2.87431 0.00003 0.02243 0.00151 0.02394 -2.85037 D15 -0.75703 0.00003 0.02292 0.00095 0.02387 -0.73315 D16 1.28943 0.00003 0.02241 0.00138 0.02379 1.31322 D17 0.60457 0.00010 0.01545 0.00855 0.02400 0.62857 D18 2.72186 0.00010 0.01594 0.00799 0.02393 2.74579 D19 -1.51487 0.00010 0.01543 0.00842 0.02385 -1.49102 D20 -0.03517 -0.00004 0.00398 -0.00131 0.00268 -0.03249 D21 3.11574 0.00005 0.00042 0.00084 0.00125 3.11699 D22 3.12078 -0.00005 0.00415 -0.00152 0.00263 3.12342 D23 -0.01150 0.00004 0.00059 0.00062 0.00121 -0.01030 D24 -3.12665 0.00002 0.00035 0.00046 0.00081 -3.12584 D25 0.00195 0.00004 0.00021 0.00067 0.00088 0.00283 D26 -3.12751 -0.00012 -0.00411 -0.00018 -0.00428 -3.13180 D27 0.00514 -0.00020 -0.00069 -0.00223 -0.00291 0.00223 D28 -3.13980 0.00002 0.00024 0.00042 0.00067 -3.13913 D29 0.01853 -0.00005 -0.00143 -0.00082 -0.00225 0.01628 D30 0.00882 0.00008 -0.00245 0.00204 -0.00041 0.00841 D31 -3.11603 0.00001 -0.00412 0.00080 -0.00333 -3.11937 D32 -0.01783 0.00026 0.00369 0.00162 0.00530 -0.01253 D33 3.13726 0.00002 -0.00099 0.00035 -0.00066 3.13660 D34 3.10345 -0.00008 0.01722 -0.00118 0.01598 3.11944 D35 0.02378 -0.00022 -0.00529 -0.00041 -0.00570 0.01808 D36 -0.05104 0.00015 0.02166 0.00005 0.02168 -0.02936 D37 -3.13071 0.00001 -0.00085 0.00082 -0.00000 -3.13072 D38 -3.10202 -0.00004 -0.01658 -0.00028 -0.01692 -3.11894 D39 0.02304 0.00002 -0.01492 0.00094 -0.01403 0.00901 D40 -0.01837 0.00007 0.00438 -0.00103 0.00336 -0.01501 D41 3.10669 0.00014 0.00604 0.00020 0.00625 3.11293 D42 -0.01321 -0.00001 0.00125 -0.00033 0.00093 -0.01228 D43 -3.13477 -0.00009 -0.00074 -0.00182 -0.00257 -3.13734 D44 0.00141 0.00010 -0.00029 0.00190 0.00161 0.00302 D45 3.14097 -0.00010 -0.00010 -0.00072 -0.00082 3.14015 D46 0.00368 -0.00011 -0.00040 -0.00216 -0.00256 0.00112 D47 -3.13590 0.00008 -0.00059 0.00044 -0.00014 -3.13604 D48 1.14683 -0.00003 0.00385 -0.00508 -0.00123 1.14559 D49 -3.00933 -0.00004 0.00453 -0.00534 -0.00081 -3.01014 D50 -1.00852 -0.00000 0.00443 -0.00475 -0.00032 -1.00884 D51 -0.95580 0.00001 0.00382 -0.00426 -0.00044 -0.95624 D52 1.17123 0.00001 0.00451 -0.00453 -0.00002 1.17121 D53 -3.11115 0.00004 0.00441 -0.00394 0.00047 -3.11068 D54 -3.00782 -0.00002 0.00343 -0.00459 -0.00116 -3.00898 D55 -0.88079 -0.00003 0.00412 -0.00485 -0.00074 -0.88153 D56 1.12002 0.00001 0.00401 -0.00426 -0.00025 1.11977 D57 3.10286 -0.00002 0.00045 0.00040 0.00084 3.10370 D58 -1.05688 -0.00003 0.00055 0.00010 0.00065 -1.05622 D59 0.98464 0.00000 0.00025 0.00068 0.00093 0.98557 D60 0.99669 0.00002 -0.00025 0.00094 0.00069 0.99738 D61 3.12014 0.00001 -0.00015 0.00064 0.00050 3.12064 D62 -1.12153 0.00004 -0.00045 0.00122 0.00078 -1.12075 D63 -1.02994 -0.00001 -0.00034 0.00046 0.00012 -1.02982 D64 1.09351 -0.00002 -0.00023 0.00016 -0.00007 1.09344 D65 3.13502 0.00001 -0.00053 0.00074 0.00021 3.13523 D66 3.09654 -0.00001 -0.00013 -0.00012 -0.00025 3.09629 D67 -1.02101 -0.00002 -0.00024 -0.00022 -0.00046 -1.02147 D68 1.04023 0.00001 -0.00033 0.00021 -0.00013 1.04010 D69 0.95136 0.00002 0.00015 0.00028 0.00043 0.95179 D70 3.11700 0.00002 0.00004 0.00017 0.00021 3.11721 D71 -1.10495 0.00004 -0.00006 0.00060 0.00055 -1.10440 D72 -1.06846 -0.00003 0.00029 -0.00061 -0.00032 -1.06877 D73 1.09718 -0.00004 0.00018 -0.00071 -0.00053 1.09665 D74 -3.12476 -0.00001 0.00009 -0.00028 -0.00020 -3.12496 D75 1.12183 -0.00002 -0.00118 -0.00136 -0.00254 1.11929 D76 -1.04017 -0.00002 -0.00106 -0.00140 -0.00246 -1.04263 D77 -3.06019 -0.00002 -0.00114 -0.00141 -0.00255 -3.06274 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.089878 0.001800 NO RMS Displacement 0.025693 0.001200 NO Predicted change in Energy=-1.383611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.770913 -5.268140 1.041484 2 8 0 7.363728 -5.244016 2.285955 3 7 0 2.788452 -0.746606 1.103736 4 6 0 3.987725 -1.343529 1.191619 5 6 0 4.236440 -2.720064 1.049252 6 7 0 3.444711 -3.837586 0.830019 7 6 0 4.270470 -4.814848 0.808964 8 7 0 5.578423 -4.446168 0.983092 9 6 0 5.560328 -3.096896 1.151231 10 7 0 6.607880 -2.314566 1.382969 11 6 0 6.245206 -1.055053 1.501353 12 7 0 5.031693 -0.541482 1.420346 13 1 0 6.481342 -6.286287 0.833008 14 1 0 2.814646 0.221827 1.338458 15 6 0 1.493069 -1.403622 1.088453 16 1 0 4.001786 -5.841914 0.663517 17 1 0 7.033341 -0.349147 1.692341 18 1 0 7.451810 -4.925003 0.273326 19 1 0 7.718600 -4.375168 2.438000 20 6 0 0.414706 -0.454276 0.572871 21 6 0 0.586867 -0.052706 -0.893076 22 6 0 -0.536115 0.852263 -1.386494 23 8 0 -0.347700 1.267246 -2.712691 24 1 0 1.553887 -2.277985 0.459104 25 1 0 1.229447 -1.746163 2.086393 26 1 0 -0.545985 -0.945302 0.708302 27 1 0 0.387779 0.436291 1.199904 28 1 0 1.532153 0.457940 -1.042234 29 1 0 0.618832 -0.951235 -1.508711 30 1 0 -1.499148 0.355754 -1.272393 31 1 0 -0.572326 1.759475 -0.795986 32 1 0 -0.377961 0.513965 -3.286113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378665 0.000000 3 N 6.025624 6.523610 0.000000 4 C 4.813652 5.273402 1.342497 0.000000 5 C 3.593926 4.204723 2.448300 1.406050 0.000000 6 N 3.626957 4.410951 3.171711 2.577972 1.386994 7 C 2.551814 3.454553 4.339800 3.503774 2.108795 8 N 1.449510 2.349750 4.635219 3.492875 2.187403 9 C 2.488344 3.024893 3.634476 2.355633 1.380247 10 N 2.977715 3.157272 4.138176 2.800846 2.428893 11 C 4.270591 4.406144 3.493192 2.296818 2.647979 12 N 5.050714 5.319915 2.274742 1.336212 2.348692 13 H 1.078859 1.993988 6.663242 5.547755 4.219513 14 H 6.773476 7.174074 0.996816 1.961635 3.280222 15 C 6.541586 7.116690 1.452557 2.497512 3.043131 16 H 2.853093 3.780534 5.256247 4.529300 3.154330 17 H 4.968800 4.941789 4.303895 3.242729 3.722561 18 H 1.082327 2.039658 6.316288 5.066567 3.975226 19 H 1.909389 0.950763 6.265228 4.966259 4.097979 20 C 7.987130 8.611920 2.449886 3.733642 4.468376 21 C 8.317794 9.109434 3.052169 4.192615 4.920043 22 C 9.836009 10.632922 4.450885 5.650956 6.439850 23 O 10.367244 11.262732 5.334432 6.391846 7.145992 24 H 6.041320 6.774140 2.069982 2.708017 2.782050 25 H 6.648609 7.064291 2.096479 2.927599 3.326583 26 H 8.504995 9.139557 3.363676 4.576758 5.112496 27 H 8.562128 9.061416 2.678007 4.015899 4.979705 28 H 8.035824 8.808883 2.763043 3.776933 4.667675 29 H 7.936451 8.849920 3.402059 4.335334 4.770642 30 H 10.265287 11.071127 5.024410 6.250176 6.909969 31 H 10.328931 11.023983 4.602631 5.862872 6.826082 32 H 10.162049 11.141635 5.557516 6.523771 7.109644 6 7 8 9 10 6 N 0.000000 7 C 1.279594 0.000000 8 N 2.224080 1.370032 0.000000 9 C 2.264427 2.175371 1.359828 0.000000 10 N 3.554009 3.470501 2.400710 1.327821 0.000000 11 C 4.004491 4.302911 3.494690 2.181918 1.316025 12 N 3.705576 4.383481 3.966948 2.623360 2.372675 13 H 3.900932 2.655874 2.055194 3.334928 4.011612 14 H 4.139362 5.269524 5.436444 4.311351 4.563321 15 C 3.130476 4.407781 5.094930 4.406100 5.203639 16 H 2.086956 1.071545 2.129793 3.194063 4.444268 17 H 5.078491 5.325063 4.405157 3.164284 2.034601 18 H 4.189179 3.227998 2.059764 2.773156 2.959375 19 H 4.597904 3.838839 2.588852 2.819201 2.567658 20 C 4.549048 5.825568 6.539684 5.813378 6.517081 21 C 5.045954 6.256506 6.909280 6.179126 6.822682 22 C 6.538700 7.748512 8.430652 7.694318 8.290682 23 O 7.279594 8.409603 9.023351 8.299423 8.830850 24 H 2.478941 3.733349 4.601356 4.147436 5.137870 25 H 3.295439 4.505161 5.236497 4.632013 5.453938 26 H 4.930089 6.179139 7.059742 6.489422 7.314906 27 H 5.267606 6.542368 7.129390 6.264267 6.803704 28 H 5.061102 6.223151 6.672670 5.802960 6.271476 29 H 4.667577 5.799447 6.559054 6.008122 6.788901 30 H 6.815129 8.022198 8.845207 8.223804 8.938986 31 H 7.078670 8.321674 8.916661 8.061355 8.538209 32 H 7.105728 8.171525 8.849155 8.245703 8.865827 11 12 13 14 15 11 C 0.000000 12 N 1.320201 0.000000 13 H 5.279039 5.953925 0.000000 14 H 3.664109 2.346198 7.487034 0.000000 15 C 4.782760 3.657226 6.984879 2.109775 0.000000 16 H 5.352470 5.452345 2.524756 6.215609 5.115923 17 H 1.075145 2.029179 6.024349 4.271842 5.671968 18 H 4.235617 5.136913 1.762994 7.009112 6.969301 19 H 3.751182 4.790849 2.785531 6.811029 7.029126 20 C 5.934453 4.694932 8.419269 2.608246 1.526417 21 C 6.225335 5.034611 8.751099 3.165141 2.563715 22 C 7.613398 6.389160 10.253282 4.364678 3.915605 23 O 8.161963 7.020781 10.782563 5.244535 4.997066 24 H 4.958863 4.004318 6.362869 2.934593 1.079023 25 H 5.096837 4.043755 7.054509 2.635384 1.087527 26 H 6.838220 5.637426 8.827514 3.612911 2.124220 27 H 6.051812 4.750850 9.080704 2.440261 2.149271 28 H 5.565236 4.394306 8.572957 2.714449 2.829623 29 H 6.381798 5.312308 8.265316 3.782069 2.777446 30 H 8.346200 7.120939 10.594227 5.044135 4.197899 31 H 7.725158 6.450702 10.823222 4.288565 4.221628 32 H 8.321537 7.247695 10.500506 5.627143 5.129787 16 17 18 19 20 16 H 0.000000 17 H 6.357617 0.000000 18 H 3.591050 4.809072 0.000000 19 H 4.372052 4.151438 2.249291 0.000000 20 C 6.473175 6.713463 8.342539 8.496998 0.000000 21 C 6.899245 6.951927 8.498660 8.980054 1.529672 22 C 8.343087 8.259496 9.996937 10.492527 2.539727 23 O 8.992050 8.746245 10.396759 11.109980 3.786795 24 H 4.328462 5.938494 6.467357 6.805725 2.153275 25 H 5.146418 5.982652 7.218728 7.010307 2.150238 26 H 6.682891 7.666154 8.943822 9.113682 1.087371 27 H 7.263925 6.709911 8.916420 8.855730 1.089498 28 H 6.978311 6.196157 8.108582 8.587380 2.165499 29 H 6.331010 7.194107 8.102843 8.815132 2.149795 30 H 8.509942 9.060348 10.506916 11.005250 2.779206 31 H 8.990760 8.275519 10.498211 10.808884 2.783648 32 H 8.670580 8.969803 10.176310 11.055469 4.056792 21 22 23 24 25 21 C 0.000000 22 C 1.524309 0.000000 23 O 2.434479 1.402324 0.000000 24 H 2.777658 4.191992 5.122986 0.000000 25 H 3.486824 4.682945 5.882112 1.742460 0.000000 26 H 2.155108 2.760345 4.078956 2.499521 2.385932 27 H 2.158546 2.777781 4.066918 3.045635 2.501475 28 H 1.084700 2.133480 2.641827 3.120861 3.839011 29 H 1.089671 2.145098 2.702853 2.550861 3.732230 30 H 2.159208 1.089482 2.056966 4.388130 4.810897 31 H 2.153405 1.083072 1.991609 4.732559 4.883031 32 H 2.641710 1.935978 0.947186 5.055064 6.046136 26 27 28 29 30 26 H 0.000000 27 H 1.738502 0.000000 28 H 3.058124 2.517388 0.000000 29 H 2.504393 3.052083 1.742851 0.000000 30 H 2.554294 3.111147 3.041743 2.499982 0.000000 31 H 3.095060 2.579960 2.486657 3.045453 1.748255 32 H 4.255942 4.551564 2.947315 2.509893 2.310229 31 32 31 H 0.000000 32 H 2.791022 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.374850 -0.959580 -0.750642 2 8 0 5.199425 -0.332464 0.159039 3 7 0 -1.207589 0.748168 0.742046 4 6 0 0.074000 0.890228 0.368354 5 6 0 0.998623 -0.152088 0.179602 6 7 0 0.957598 -1.531145 0.321983 7 6 0 2.135058 -1.919981 0.006141 8 7 0 2.980288 -0.905479 -0.359044 9 6 0 2.255357 0.238462 -0.236537 10 7 0 2.685394 1.474981 -0.458342 11 6 0 1.732419 2.356777 -0.243407 12 7 0 0.489215 2.140429 0.144622 13 1 0 4.664826 -1.997623 -0.798790 14 1 0 -1.662667 1.617137 0.919357 15 6 0 -1.830986 -0.458695 1.256612 16 1 0 2.465547 -2.939286 0.007954 17 1 0 1.994760 3.387840 -0.398395 18 1 0 4.463626 -0.516926 -1.734312 19 1 0 5.026350 0.602076 0.133972 20 6 0 -3.351797 -0.353171 1.179500 21 6 0 -3.900871 -0.292906 -0.246958 22 6 0 -5.423835 -0.241324 -0.284863 23 8 0 -5.924831 -0.127513 -1.589686 24 1 0 -1.484692 -1.302235 0.679713 25 1 0 -1.530016 -0.631519 2.287274 26 1 0 -3.766586 -1.215412 1.696092 27 1 0 -3.682064 0.520467 1.740469 28 1 0 -3.513202 0.574278 -0.770672 29 1 0 -3.558723 -1.167744 -0.799205 30 1 0 -5.843913 -1.114498 0.213207 31 1 0 -5.781914 0.632356 0.245711 32 1 0 -5.699341 -0.904095 -2.082874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1305161 0.1856458 0.1730610 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1194.7753876850 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.58D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999968 0.007931 0.000423 0.000300 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) = -809.388056782 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0013 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 -0.000474200 0.000262233 -0.000040766 2 8 0.000119591 0.000058873 0.000086996 3 7 0.000006799 -0.000080333 -0.000238840 4 6 -0.000090668 -0.000043257 0.000032607 5 6 0.000125779 0.000134755 -0.000027218 6 7 0.000233173 -0.000281541 0.000064385 7 6 -0.000642286 0.000156195 -0.000045002 8 7 0.000691931 0.000021393 0.000011803 9 6 -0.000229435 -0.000210505 -0.000088244 10 7 0.000045810 0.000094563 0.000002467 11 6 -0.000078844 -0.000102380 -0.000025750 12 7 0.000142809 0.000059024 0.000025610 13 1 0.000016477 0.000014684 -0.000013884 14 1 0.000047272 -0.000004140 0.000196119 15 6 -0.000036080 -0.000051459 -0.000018476 16 1 0.000085846 -0.000025948 -0.000009007 17 1 0.000002018 0.000046612 0.000012444 18 1 0.000046930 -0.000026627 0.000043786 19 1 -0.000028729 -0.000106758 -0.000016392 20 6 -0.000042525 0.000028817 0.000132767 21 6 0.000110429 0.000003563 -0.000189670 22 6 -0.000069610 -0.000034681 0.000144646 23 8 -0.000028368 -0.000006271 -0.000104497 24 1 0.000030055 0.000003426 0.000056417 25 1 -0.000022842 0.000089984 0.000024517 26 1 0.000039174 -0.000031492 -0.000032507 27 1 0.000007959 -0.000014509 -0.000044211 28 1 -0.000060603 -0.000016133 0.000035234 29 1 -0.000026190 0.000024455 0.000033013 30 1 0.000028224 0.000012592 -0.000015398 31 1 0.000026166 -0.000020818 -0.000036394 32 1 0.000023935 0.000045680 0.000043443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691931 RMS 0.000139169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375572 RMS 0.000060172 Search for a local minimum. Step number 22 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -1.78D-05 DEPred=-1.38D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 4.2426D+00 2.3530D-01 Trust test= 1.29D+00 RLast= 7.84D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00103 0.00245 0.00262 0.00319 0.00353 Eigenvalues --- 0.00730 0.00830 0.01330 0.01399 0.01439 Eigenvalues --- 0.01806 0.02072 0.02199 0.02253 0.02381 Eigenvalues --- 0.02792 0.03327 0.03479 0.03556 0.04392 Eigenvalues --- 0.04707 0.04764 0.04823 0.05446 0.05718 Eigenvalues --- 0.05968 0.06285 0.07044 0.08131 0.08296 Eigenvalues --- 0.08545 0.09234 0.11729 0.12017 0.12203 Eigenvalues --- 0.12388 0.12729 0.13997 0.15187 0.15722 Eigenvalues --- 0.16051 0.16163 0.16748 0.17043 0.19687 Eigenvalues --- 0.21766 0.21886 0.21974 0.22187 0.22790 Eigenvalues --- 0.23418 0.23864 0.24987 0.25800 0.27095 Eigenvalues --- 0.27518 0.28505 0.28661 0.29174 0.30229 Eigenvalues --- 0.33671 0.33724 0.33743 0.33775 0.33823 Eigenvalues --- 0.33841 0.33892 0.33946 0.34007 0.34596 Eigenvalues --- 0.36602 0.37689 0.38256 0.38372 0.38842 Eigenvalues --- 0.39563 0.40221 0.41396 0.42202 0.44444 Eigenvalues --- 0.46415 0.49305 0.49797 0.49974 0.51849 Eigenvalues --- 0.56089 0.62154 0.65843 0.69887 0.71594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-7.19287705D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33288 0.31429 -0.75191 -0.07913 0.09464 RFO-DIIS coefs: 0.08923 Iteration 1 RMS(Cart)= 0.01257342 RMS(Int)= 0.00002885 Iteration 2 RMS(Cart)= 0.00005914 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60530 0.00010 0.00086 -0.00058 0.00028 2.60558 R2 2.73918 -0.00038 -0.00070 -0.00009 -0.00078 2.73840 R3 2.03875 -0.00002 0.00007 -0.00003 0.00004 2.03879 R4 2.04530 -0.00001 0.00014 -0.00009 0.00005 2.04535 R5 1.79668 -0.00011 0.00002 -0.00009 -0.00007 1.79661 R6 2.53695 -0.00005 -0.00040 0.00027 -0.00014 2.53681 R7 1.88371 0.00004 0.00002 0.00006 0.00008 1.88379 R8 2.74493 0.00000 -0.00021 0.00011 -0.00010 2.74484 R9 2.65705 -0.00004 -0.00111 0.00069 -0.00042 2.65663 R10 2.52507 0.00008 0.00200 -0.00122 0.00077 2.52585 R11 2.62104 0.00008 0.00019 0.00008 0.00028 2.62132 R12 2.60829 -0.00009 0.00055 -0.00047 0.00009 2.60838 R13 2.41808 -0.00032 -0.00029 -0.00009 -0.00038 2.41771 R14 2.58899 0.00030 0.00068 -0.00007 0.00061 2.58959 R15 2.02493 0.00000 -0.00012 0.00008 -0.00004 2.02489 R16 2.56970 -0.00016 -0.00026 -0.00011 -0.00038 2.56932 R17 2.50922 0.00007 -0.00086 0.00068 -0.00018 2.50904 R18 2.48693 -0.00005 0.00190 -0.00129 0.00060 2.48753 R19 2.49482 -0.00008 -0.00117 0.00077 -0.00039 2.49442 R20 2.03173 0.00003 -0.00015 0.00015 -0.00000 2.03172 R21 2.88451 -0.00000 0.00022 -0.00012 0.00009 2.88460 R22 2.03906 -0.00003 -0.00021 0.00003 -0.00018 2.03887 R23 2.05513 -0.00000 0.00035 -0.00015 0.00020 2.05533 R24 2.89066 0.00009 0.00032 -0.00006 0.00026 2.89092 R25 2.05483 -0.00002 -0.00001 0.00001 -0.00001 2.05483 R26 2.05885 -0.00004 -0.00003 -0.00004 -0.00007 2.05878 R27 2.88053 0.00000 0.00013 -0.00008 0.00006 2.88058 R28 2.04979 -0.00007 -0.00011 -0.00004 -0.00015 2.04964 R29 2.05918 -0.00004 -0.00006 -0.00001 -0.00007 2.05911 R30 2.65001 0.00007 0.00032 -0.00007 0.00025 2.65026 R31 2.05882 -0.00003 -0.00002 -0.00003 -0.00005 2.05877 R32 2.04671 -0.00004 0.00001 -0.00005 -0.00004 2.04667 R33 1.78992 -0.00006 0.00013 -0.00009 0.00004 1.78996 A1 1.96080 0.00011 0.00103 -0.00060 0.00042 1.96122 A2 1.88216 -0.00004 0.00021 -0.00027 -0.00006 1.88210 A3 1.94399 -0.00008 -0.00097 0.00050 -0.00046 1.94352 A4 1.88237 -0.00003 -0.00144 0.00131 -0.00013 1.88225 A5 1.88513 0.00004 0.00131 -0.00084 0.00048 1.88561 A6 1.90806 -0.00001 -0.00022 -0.00005 -0.00026 1.90779 A7 1.89741 0.00001 0.00147 -0.00141 0.00006 1.89747 A8 1.97478 -0.00006 -0.00036 -0.00061 -0.00094 1.97384 A9 2.20959 0.00003 -0.00100 0.00066 -0.00031 2.20928 A10 2.05483 0.00001 0.00024 -0.00079 -0.00052 2.05430 A11 2.19776 -0.00000 0.00155 -0.00084 0.00071 2.19848 A12 2.02891 0.00000 -0.00116 0.00061 -0.00055 2.02836 A13 2.05643 0.00000 -0.00039 0.00023 -0.00017 2.05626 A14 2.35158 0.00000 -0.00030 0.00026 -0.00004 2.35154 A15 2.01470 0.00002 0.00045 -0.00021 0.00024 2.01494 A16 1.91688 -0.00002 -0.00015 -0.00006 -0.00020 1.91668 A17 1.82304 0.00005 0.00025 -0.00002 0.00023 1.82328 A18 1.99158 -0.00003 -0.00015 -0.00004 -0.00021 1.99137 A19 2.18028 0.00010 0.00007 0.00037 0.00044 2.18073 A20 2.11130 -0.00008 0.00013 -0.00035 -0.00022 2.11108 A21 2.26260 -0.00005 -0.00080 0.00057 -0.00017 2.26243 A22 2.17564 0.00010 0.00080 -0.00059 0.00028 2.17592 A23 1.84422 -0.00005 0.00015 -0.00010 0.00008 1.84429 A24 1.84889 0.00004 -0.00002 0.00017 0.00014 1.84903 A25 2.22528 -0.00002 0.00018 -0.00019 -0.00001 2.22527 A26 2.20892 -0.00002 -0.00014 0.00001 -0.00012 2.20880 A27 1.94139 0.00000 -0.00017 0.00016 -0.00002 1.94137 A28 2.23966 0.00003 -0.00014 0.00008 -0.00007 2.23960 A29 2.02900 0.00002 -0.00068 0.00056 -0.00012 2.02888 A30 2.01451 -0.00005 0.00082 -0.00063 0.00019 2.01470 A31 2.08881 -0.00003 0.00010 -0.00007 0.00003 2.08884 A32 1.93078 0.00009 0.00061 -0.00006 0.00055 1.93134 A33 1.89906 -0.00004 -0.00066 0.00020 -0.00046 1.89859 A34 1.92729 -0.00004 -0.00024 -0.00010 -0.00034 1.92695 A35 1.92494 -0.00001 0.00002 0.00010 0.00012 1.92506 A36 1.91197 -0.00004 -0.00006 -0.00020 -0.00026 1.91171 A37 1.86883 0.00003 0.00031 0.00007 0.00038 1.86921 A38 1.99047 0.00007 -0.00056 0.00045 -0.00012 1.99035 A39 1.87679 -0.00004 -0.00011 -0.00013 -0.00023 1.87656 A40 1.90863 0.00000 0.00023 0.00001 0.00024 1.90888 A41 1.91489 -0.00002 0.00019 -0.00024 -0.00005 1.91483 A42 1.91744 -0.00004 -0.00017 -0.00002 -0.00019 1.91726 A43 1.85001 0.00003 0.00051 -0.00012 0.00039 1.85040 A44 1.96401 -0.00008 -0.00012 -0.00024 -0.00036 1.96365 A45 1.93205 0.00001 -0.00049 0.00015 -0.00035 1.93171 A46 1.90527 0.00002 -0.00009 0.00008 -0.00001 1.90526 A47 1.89444 0.00003 0.00009 0.00011 0.00021 1.89464 A48 1.90528 0.00002 -0.00011 0.00012 0.00002 1.90530 A49 1.85974 0.00000 0.00077 -0.00023 0.00055 1.86028 A50 1.96365 0.00003 -0.00022 0.00021 -0.00000 1.96365 A51 1.92490 -0.00000 0.00004 0.00000 0.00004 1.92494 A52 1.92350 -0.00001 0.00007 -0.00008 -0.00000 1.92350 A53 1.93122 -0.00001 -0.00015 0.00001 -0.00014 1.93108 A54 1.84651 -0.00002 -0.00003 -0.00011 -0.00013 1.84638 A55 1.87033 0.00001 0.00031 -0.00006 0.00025 1.87058 A56 1.91017 -0.00001 -0.00015 0.00003 -0.00012 1.91004 D1 -1.18864 -0.00003 -0.00039 0.00250 0.00211 -1.18654 D2 3.02254 -0.00003 0.00065 0.00141 0.00205 3.02460 D3 0.92893 0.00004 0.00134 0.00134 0.00269 0.93162 D4 -1.98615 0.00003 -0.00519 0.00270 -0.00249 -1.98864 D5 1.10834 0.00001 0.00482 -0.00095 0.00387 1.11221 D6 0.08572 0.00003 -0.00525 0.00286 -0.00240 0.08332 D7 -3.10298 0.00001 0.00476 -0.00079 0.00396 -3.09901 D8 2.14610 0.00002 -0.00558 0.00305 -0.00252 2.14358 D9 -1.04259 0.00001 0.00443 -0.00060 0.00384 -1.03875 D10 3.02662 -0.00002 -0.00252 0.00068 -0.00184 3.02478 D11 -0.12908 -0.00003 -0.00263 0.00033 -0.00231 -0.13139 D12 0.20930 0.00004 0.00106 0.00351 0.00457 0.21387 D13 -2.94640 0.00003 0.00094 0.00315 0.00409 -2.94231 D14 -2.85037 0.00002 0.00932 0.00056 0.00988 -2.84049 D15 -0.73315 0.00003 0.00930 0.00077 0.01007 -0.72308 D16 1.31322 0.00003 0.00915 0.00092 0.01006 1.32328 D17 0.62857 0.00008 0.01316 0.00345 0.01661 0.64518 D18 2.74579 0.00010 0.01314 0.00367 0.01681 2.76260 D19 -1.49102 0.00009 0.01299 0.00381 0.01679 -1.47423 D20 -0.03249 -0.00002 0.00093 -0.00088 0.00005 -0.03243 D21 3.11699 -0.00001 0.00014 -0.00033 -0.00019 3.11680 D22 3.12342 -0.00001 0.00104 -0.00052 0.00053 3.12395 D23 -0.01030 0.00000 0.00026 0.00004 0.00029 -0.01000 D24 -3.12584 0.00001 0.00074 -0.00006 0.00069 -3.12516 D25 0.00283 -0.00000 0.00066 -0.00040 0.00026 0.00309 D26 -3.13180 0.00000 -0.00339 0.00224 -0.00114 -3.13294 D27 0.00223 -0.00001 -0.00263 0.00171 -0.00091 0.00132 D28 -3.13913 -0.00001 0.00046 -0.00064 -0.00018 -3.13931 D29 0.01628 -0.00000 -0.00085 0.00017 -0.00070 0.01558 D30 0.00841 -0.00000 -0.00013 -0.00022 -0.00036 0.00805 D31 -3.11937 0.00001 -0.00144 0.00059 -0.00088 -3.12024 D32 -0.01253 0.00002 0.00454 -0.00263 0.00191 -0.01062 D33 3.13660 0.00000 -0.00064 0.00057 -0.00009 3.13651 D34 3.11944 -0.00003 0.00391 -0.00057 0.00326 3.12269 D35 0.01808 -0.00003 -0.00474 0.00256 -0.00218 0.01590 D36 -0.02936 -0.00001 0.00885 -0.00363 0.00517 -0.02419 D37 -3.13072 -0.00001 0.00020 -0.00050 -0.00027 -3.13099 D38 -3.11894 0.00003 -0.00522 0.00163 -0.00367 -3.12260 D39 0.00901 0.00002 -0.00392 0.00083 -0.00316 0.00585 D40 -0.01501 0.00002 0.00267 -0.00126 0.00141 -0.01360 D41 3.11293 0.00001 0.00397 -0.00207 0.00192 3.11486 D42 -0.01228 0.00000 0.00043 0.00000 0.00044 -0.01184 D43 -3.13734 0.00001 -0.00114 0.00097 -0.00018 -3.13751 D44 0.00302 0.00000 0.00067 -0.00044 0.00023 0.00325 D45 3.14015 -0.00001 -0.00102 0.00073 -0.00030 3.13985 D46 0.00112 0.00000 -0.00124 0.00066 -0.00058 0.00054 D47 -3.13604 0.00001 0.00044 -0.00050 -0.00006 -3.13610 D48 1.14559 0.00001 0.00005 0.00028 0.00034 1.14593 D49 -3.01014 -0.00000 -0.00015 0.00017 0.00002 -3.01012 D50 -1.00884 0.00001 0.00050 -0.00002 0.00048 -1.00836 D51 -0.95624 0.00001 0.00047 0.00001 0.00048 -0.95577 D52 1.17121 -0.00001 0.00027 -0.00010 0.00016 1.17137 D53 -3.11068 0.00000 0.00092 -0.00030 0.00062 -3.11006 D54 -3.00898 0.00000 0.00011 -0.00001 0.00011 -3.00887 D55 -0.88153 -0.00002 -0.00009 -0.00012 -0.00021 -0.88174 D56 1.11977 -0.00000 0.00056 -0.00032 0.00025 1.12002 D57 3.10370 -0.00002 -0.00065 0.00009 -0.00056 3.10314 D58 -1.05622 -0.00003 -0.00097 0.00017 -0.00080 -1.05702 D59 0.98557 -0.00001 -0.00037 0.00003 -0.00034 0.98523 D60 0.99738 0.00001 -0.00027 0.00012 -0.00014 0.99724 D61 3.12064 -0.00000 -0.00059 0.00021 -0.00038 3.12026 D62 -1.12075 0.00002 0.00001 0.00007 0.00008 -1.12067 D63 -1.02982 0.00001 -0.00089 0.00041 -0.00047 -1.03030 D64 1.09344 -0.00000 -0.00121 0.00050 -0.00071 1.09273 D65 3.13523 0.00002 -0.00061 0.00036 -0.00025 3.13498 D66 3.09629 -0.00001 -0.00058 0.00030 -0.00028 3.09601 D67 -1.02147 -0.00000 -0.00090 0.00047 -0.00043 -1.02190 D68 1.04010 0.00001 -0.00045 0.00034 -0.00011 1.03999 D69 0.95179 0.00001 0.00007 0.00019 0.00025 0.95204 D70 3.11721 0.00001 -0.00026 0.00036 0.00010 3.11731 D71 -1.10440 0.00002 0.00019 0.00023 0.00042 -1.10398 D72 -1.06877 -0.00002 -0.00085 0.00033 -0.00052 -1.06929 D73 1.09665 -0.00002 -0.00117 0.00050 -0.00067 1.09598 D74 -3.12496 -0.00001 -0.00072 0.00038 -0.00035 -3.12531 D75 1.11929 -0.00001 -0.00163 -0.00055 -0.00218 1.11711 D76 -1.04263 -0.00001 -0.00141 -0.00072 -0.00213 -1.04476 D77 -3.06274 -0.00001 -0.00168 -0.00059 -0.00227 -3.06501 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.050518 0.001800 NO RMS Displacement 0.012585 0.001200 NO Predicted change in Energy=-3.344251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.766132 -5.265015 1.027704 2 8 0 7.361561 -5.251145 2.271245 3 7 0 2.788135 -0.740196 1.115798 4 6 0 3.986439 -1.339325 1.200720 5 6 0 4.233986 -2.715164 1.051917 6 7 0 3.441222 -3.831077 0.827350 7 6 0 4.265940 -4.808810 0.800301 8 7 0 5.574367 -4.442169 0.977674 9 6 0 5.557547 -3.093852 1.151866 10 7 0 6.605958 -2.313644 1.386324 11 6 0 6.244515 -1.053999 1.510475 12 7 0 5.031588 -0.539079 1.432731 13 1 0 6.475486 -6.281331 0.811801 14 1 0 2.816433 0.226643 1.356938 15 6 0 1.491779 -1.395229 1.102815 16 1 0 3.996643 -5.834946 0.649677 17 1 0 7.033519 -0.349847 1.704316 18 1 0 7.446264 -4.916756 0.261138 19 1 0 7.715715 -4.383290 2.430258 20 6 0 0.415532 -0.448958 0.577112 21 6 0 0.591190 -0.060057 -0.891976 22 6 0 -0.530336 0.841413 -1.395108 23 8 0 -0.338955 1.245477 -2.724391 24 1 0 1.553182 -2.274696 0.480844 25 1 0 1.225491 -1.728976 2.103139 26 1 0 -0.545866 -0.938013 0.714614 27 1 0 0.388367 0.447035 1.196291 28 1 0 1.537059 0.448783 -1.043018 29 1 0 0.623641 -0.963821 -1.499811 30 1 0 -1.493833 0.346312 -1.279101 31 1 0 -0.567188 1.753498 -0.812237 32 1 0 -0.366510 0.487232 -3.291404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378813 0.000000 3 N 6.025463 6.526863 0.000000 4 C 4.813280 5.276344 1.342423 0.000000 5 C 3.593618 4.207100 2.448482 1.405829 0.000000 6 N 3.626478 4.412537 3.172266 2.577886 1.387144 7 C 2.551626 3.455750 4.340168 3.503681 2.108954 8 N 1.449097 2.349858 4.635383 3.492693 2.187391 9 C 2.487979 3.026779 3.634645 2.355660 1.380293 10 N 2.977390 3.159578 4.138200 2.801004 2.428847 11 C 4.270575 4.409377 3.492965 2.297012 2.648012 12 N 5.050462 5.323105 2.274638 1.336622 2.348730 13 H 1.078883 1.994089 6.662818 5.547074 4.218948 14 H 6.772505 7.176372 0.996859 1.961014 3.279744 15 C 6.542147 7.119526 1.452506 2.497206 3.043767 16 H 2.852682 3.780606 5.256827 4.529278 3.154548 17 H 4.968719 4.944870 4.303721 3.243050 3.722597 18 H 1.082352 2.039490 6.314449 5.064703 3.973798 19 H 1.909530 0.950728 6.267454 4.968398 4.099378 20 C 7.982954 8.612689 2.450356 3.732696 4.465615 21 C 8.301004 9.098972 3.052919 4.188511 4.908999 22 C 9.818193 10.622780 4.451784 5.647584 6.429303 23 O 10.341517 11.245462 5.335601 6.387232 7.131547 24 H 6.034559 6.767721 2.069532 2.704419 2.776120 25 H 6.660243 7.077096 2.096278 2.930704 3.335968 26 H 8.502134 9.140767 3.363873 4.575931 5.110678 27 H 8.563400 9.069191 2.678597 4.017117 4.980877 28 H 8.017392 8.797633 2.763937 3.772420 4.655397 29 H 7.913204 8.831850 3.402419 4.329236 4.755324 30 H 10.248676 11.061397 5.025067 6.246941 6.900304 31 H 10.316127 11.019889 4.603697 5.861149 6.818745 32 H 10.130035 11.117334 5.557139 6.516415 7.091145 6 7 8 9 10 6 N 0.000000 7 C 1.279395 0.000000 8 N 2.224036 1.370353 0.000000 9 C 2.264430 2.175529 1.359627 0.000000 10 N 3.553956 3.470585 2.400374 1.327728 0.000000 11 C 4.004656 4.303221 3.494664 2.182092 1.316344 12 N 3.705806 4.383695 3.966838 2.623430 2.372736 13 H 3.900095 2.655286 2.054762 3.334408 4.011189 14 H 4.139556 5.269412 5.435793 4.310620 4.562282 15 C 3.132023 4.409083 5.095785 4.406608 5.203719 16 H 2.086995 1.071524 2.129935 3.194090 4.444181 17 H 5.078644 5.325324 4.405023 3.164373 2.034803 18 H 4.188037 3.227508 2.059770 2.771935 2.957761 19 H 4.598427 3.839111 2.588211 2.820394 2.569979 20 C 4.544904 5.820976 6.536036 5.810862 6.515616 21 C 5.029847 6.238449 6.894240 6.168136 6.815185 22 C 6.522635 7.729754 8.415090 7.683470 8.283564 23 O 7.257824 8.383490 9.001221 8.283953 8.820269 24 H 2.471251 3.725968 4.595074 4.142007 5.133415 25 H 3.309975 4.519635 5.247935 4.640530 5.459404 26 H 4.927414 6.176074 7.057306 6.487718 7.313833 27 H 5.268614 6.543416 7.130688 6.265802 6.805579 28 H 5.043939 6.203781 6.656160 5.790691 6.263102 29 H 4.644955 5.774149 6.538083 5.992650 6.777899 30 H 6.800184 8.004635 8.830744 8.213787 8.932328 31 H 7.067042 8.308026 8.905547 8.053998 8.534011 32 H 7.078895 8.139392 8.821454 8.225647 8.851065 11 12 13 14 15 11 C 0.000000 12 N 1.319992 0.000000 13 H 5.278873 5.953474 0.000000 14 H 3.662698 2.344991 7.485958 0.000000 15 C 4.782376 3.656786 6.985414 2.109445 0.000000 16 H 5.352696 5.452568 2.523927 6.215785 5.117691 17 H 1.075142 2.029112 6.024158 4.270460 5.671465 18 H 4.233903 5.134914 1.762868 7.006473 6.968892 19 H 3.754279 4.793491 2.785701 6.812228 7.030504 20 C 5.934162 4.695548 8.413958 2.613215 1.526466 21 C 6.222522 5.034964 8.731096 3.176716 2.563774 22 C 7.611412 6.390416 10.231592 4.376364 3.915499 23 O 8.158661 7.022039 10.751469 5.258493 4.997241 24 H 4.955688 4.002219 6.355448 2.935991 1.078926 25 H 5.098769 4.043721 7.067810 2.629137 1.087633 26 H 6.837845 5.637627 8.823824 3.615808 2.124087 27 H 6.053617 4.752665 9.081396 2.443335 2.149464 28 H 5.562267 4.395103 8.551190 2.728724 2.829669 29 H 6.376847 5.311328 8.237933 3.792962 2.777308 30 H 8.344138 7.121732 10.573910 5.053852 4.197663 31 H 7.725045 6.453067 10.807184 4.299477 4.221522 32 H 8.314991 7.246394 10.462440 5.639691 5.128943 16 17 18 19 20 16 H 0.000000 17 H 6.357766 0.000000 18 H 3.590811 4.807262 0.000000 19 H 4.371415 4.154640 2.249948 0.000000 20 C 6.468268 6.714027 8.336201 8.497398 0.000000 21 C 6.879182 6.951858 8.479932 8.971423 1.529810 22 C 8.321565 8.260595 9.976262 10.484669 2.539562 23 O 8.961815 8.747107 10.368034 11.096446 3.786856 24 H 4.321386 5.935993 6.461978 6.798763 2.153332 25 H 5.162444 5.982830 7.228619 7.019644 2.150172 26 H 6.679712 7.666325 8.939250 9.114115 1.087368 27 H 7.265103 6.712016 8.913960 8.862547 1.089460 28 H 6.957012 6.196509 8.087554 8.578366 2.165313 29 H 6.302800 7.192353 8.079284 8.799757 2.149884 30 H 8.489609 9.060969 10.487973 10.997466 2.779147 31 H 8.974978 8.278155 10.481404 10.806499 2.783315 32 H 8.633606 8.967628 10.142144 11.035477 4.056285 21 22 23 24 25 21 C 0.000000 22 C 1.524339 0.000000 23 O 2.434611 1.402457 0.000000 24 H 2.777533 4.191704 5.123020 0.000000 25 H 3.486882 4.682687 5.882168 1.742709 0.000000 26 H 2.155188 2.759986 4.078871 2.499475 2.385651 27 H 2.158504 2.777570 4.066725 3.045732 2.501634 28 H 1.084620 2.133600 2.642189 3.120858 3.839012 29 H 1.089635 2.145110 2.703181 2.550575 3.732149 30 H 2.159241 1.089454 2.056964 4.387642 4.810519 31 H 2.153411 1.083049 1.991609 4.732270 4.882698 32 H 2.640827 1.936032 0.947205 5.054040 6.045423 26 27 28 29 30 26 H 0.000000 27 H 1.738724 0.000000 28 H 3.057949 2.516744 0.000000 29 H 2.504414 3.052021 1.743113 0.000000 30 H 2.554023 3.111332 3.041800 2.499772 0.000000 31 H 3.094505 2.579557 2.486644 3.045432 1.748372 32 H 4.255780 4.550918 2.946234 2.509135 2.310861 31 32 31 H 0.000000 32 H 2.791051 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.365103 -0.974441 -0.748895 2 8 0 5.197347 -0.344552 0.152068 3 7 0 -1.207066 0.766030 0.743720 4 6 0 0.074311 0.899765 0.366507 5 6 0 0.995017 -0.146973 0.184864 6 7 0 0.949688 -1.524787 0.338949 7 6 0 2.124594 -1.920540 0.022993 8 7 0 2.973115 -0.911585 -0.351024 9 6 0 2.252296 0.235602 -0.237147 10 7 0 2.685912 1.468515 -0.471162 11 6 0 1.736112 2.355615 -0.262126 12 7 0 0.493351 2.146919 0.130773 13 1 0 4.650250 -2.014101 -0.791162 14 1 0 -1.657122 1.638719 0.915744 15 6 0 -1.832559 -0.432541 1.274720 16 1 0 2.451811 -2.940836 0.032386 17 1 0 2.001718 3.384328 -0.426851 18 1 0 4.451460 -0.539234 -1.736125 19 1 0 5.027064 0.590339 0.122642 20 6 0 -3.353053 -0.330978 1.185938 21 6 0 -3.892828 -0.296651 -0.245070 22 6 0 -5.415661 -0.249141 -0.293360 23 8 0 -5.908735 -0.158681 -1.603163 24 1 0 -1.481050 -1.285079 0.714630 25 1 0 -1.538262 -0.586889 2.310341 26 1 0 -3.769572 -1.184998 1.714645 27 1 0 -3.688574 0.551778 1.729162 28 1 0 -3.503555 0.562369 -0.780750 29 1 0 -3.545364 -1.180243 -0.779709 30 1 0 -5.837018 -1.114692 0.216728 31 1 0 -5.778915 0.632712 0.219843 32 1 0 -5.676765 -0.942260 -2.082111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1236213 0.1860734 0.1734972 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1194.9491422887 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.58D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999985 0.005533 0.000183 0.000295 Ang= 0.64 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) = -809.388061714 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0013 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 -0.000205466 0.000074919 -0.000002154 2 8 -0.000015676 0.000046686 0.000068253 3 7 -0.000088965 -0.000047078 -0.000200469 4 6 0.000307025 0.000186194 0.000101322 5 6 0.000025633 -0.000038288 0.000021701 6 7 0.000142835 -0.000120246 -0.000129006 7 6 -0.000309110 0.000132331 0.000298965 8 7 0.000389947 -0.000056088 -0.000288150 9 6 -0.000177339 -0.000027033 -0.000039142 10 7 0.000001807 0.000319917 0.000051657 11 6 0.000030046 -0.000412719 0.000015936 12 7 -0.000129712 -0.000079991 -0.000052748 13 1 0.000041092 0.000012330 0.000020769 14 1 -0.000000722 0.000023260 0.000141684 15 6 -0.000091585 -0.000005786 0.000031361 16 1 0.000058095 -0.000028855 -0.000035164 17 1 0.000002118 0.000050573 -0.000010284 18 1 0.000001411 0.000005334 0.000030141 19 1 0.000014649 -0.000080756 -0.000043124 20 6 0.000019078 -0.000024241 -0.000003778 21 6 0.000005096 0.000026480 -0.000029419 22 6 0.000004420 -0.000019075 0.000023442 23 8 -0.000030815 -0.000049296 -0.000047119 24 1 0.000010748 0.000005125 0.000065384 25 1 -0.000025973 0.000065644 -0.000010258 26 1 0.000011050 -0.000001303 -0.000008022 27 1 -0.000007560 -0.000014277 -0.000017459 28 1 -0.000019978 -0.000018468 0.000006071 29 1 0.000000280 0.000014556 0.000011180 30 1 0.000014628 0.000013715 0.000001097 31 1 0.000007736 -0.000018384 -0.000022162 32 1 0.000015209 0.000064819 0.000049498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412719 RMS 0.000109640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303787 RMS 0.000048613 Search for a local minimum. Step number 23 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -4.93D-06 DEPred=-3.34D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 4.2426D+00 1.1121D-01 Trust test= 1.47D+00 RLast= 3.71D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00088 0.00237 0.00260 0.00273 0.00320 Eigenvalues --- 0.00575 0.00850 0.01317 0.01388 0.01470 Eigenvalues --- 0.01802 0.02073 0.02199 0.02256 0.02377 Eigenvalues --- 0.02831 0.03328 0.03482 0.03574 0.04407 Eigenvalues --- 0.04709 0.04761 0.04828 0.05444 0.05721 Eigenvalues --- 0.06014 0.06688 0.07240 0.08160 0.08289 Eigenvalues --- 0.08542 0.09258 0.11729 0.11986 0.12192 Eigenvalues --- 0.12372 0.12749 0.13997 0.15517 0.15715 Eigenvalues --- 0.15884 0.16084 0.16767 0.17282 0.20020 Eigenvalues --- 0.21456 0.21930 0.22043 0.22204 0.22807 Eigenvalues --- 0.23609 0.23910 0.24988 0.25809 0.27125 Eigenvalues --- 0.27675 0.28484 0.29000 0.29335 0.30578 Eigenvalues --- 0.33672 0.33725 0.33742 0.33776 0.33828 Eigenvalues --- 0.33840 0.33877 0.33929 0.34025 0.34688 Eigenvalues --- 0.35830 0.37747 0.38240 0.38374 0.38583 Eigenvalues --- 0.39460 0.40243 0.41470 0.42259 0.44826 Eigenvalues --- 0.46691 0.49246 0.49832 0.50214 0.51578 Eigenvalues --- 0.58663 0.62216 0.69122 0.70587 0.72794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-7.38833610D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86234 -0.47679 -0.43944 -0.00646 -0.04613 RFO-DIIS coefs: 0.10848 -0.00200 Iteration 1 RMS(Cart)= 0.01848461 RMS(Int)= 0.00005230 Iteration 2 RMS(Cart)= 0.00013071 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60558 0.00002 0.00059 -0.00032 0.00027 2.60585 R2 2.73840 -0.00017 -0.00129 0.00070 -0.00059 2.73781 R3 2.03879 -0.00003 0.00007 -0.00004 0.00004 2.03883 R4 2.04535 -0.00002 0.00011 -0.00002 0.00009 2.04544 R5 1.79661 -0.00008 -0.00015 0.00014 -0.00000 1.79661 R6 2.53681 0.00017 -0.00022 0.00040 0.00018 2.53699 R7 1.88379 0.00006 0.00016 0.00000 0.00016 1.88395 R8 2.74484 0.00006 -0.00012 0.00010 -0.00002 2.74482 R9 2.65663 0.00007 -0.00085 0.00049 -0.00036 2.65627 R10 2.52585 -0.00020 0.00154 -0.00084 0.00070 2.52655 R11 2.62132 0.00001 0.00040 -0.00016 0.00026 2.62158 R12 2.60838 -0.00004 0.00018 -0.00004 0.00014 2.60852 R13 2.41771 -0.00015 -0.00059 0.00025 -0.00033 2.41737 R14 2.58959 0.00010 0.00104 -0.00056 0.00046 2.59006 R15 2.02489 0.00002 -0.00009 0.00007 -0.00003 2.02486 R16 2.56932 -0.00000 -0.00067 0.00027 -0.00041 2.56891 R17 2.50904 0.00005 -0.00046 0.00028 -0.00019 2.50886 R18 2.48753 -0.00030 0.00131 -0.00082 0.00049 2.48802 R19 2.49442 0.00002 -0.00082 0.00037 -0.00045 2.49397 R20 2.03172 0.00003 -0.00003 0.00001 -0.00001 2.03171 R21 2.88460 -0.00002 0.00010 -0.00002 0.00008 2.88468 R22 2.03887 -0.00004 -0.00034 0.00004 -0.00030 2.03857 R23 2.05533 -0.00002 0.00036 -0.00009 0.00027 2.05560 R24 2.89092 0.00001 0.00048 -0.00036 0.00012 2.89104 R25 2.05483 -0.00001 -0.00003 0.00006 0.00003 2.05486 R26 2.05878 -0.00002 -0.00014 0.00009 -0.00005 2.05873 R27 2.88058 -0.00001 0.00013 -0.00012 0.00001 2.88060 R28 2.04964 -0.00003 -0.00025 0.00012 -0.00013 2.04951 R29 2.05911 -0.00002 -0.00014 0.00010 -0.00004 2.05908 R30 2.65026 0.00000 0.00043 -0.00022 0.00022 2.65048 R31 2.05877 -0.00002 -0.00010 0.00006 -0.00004 2.05873 R32 2.04667 -0.00003 -0.00008 0.00004 -0.00003 2.04663 R33 1.78996 -0.00008 0.00005 -0.00005 0.00001 1.78997 A1 1.96122 0.00002 0.00082 -0.00061 0.00021 1.96143 A2 1.88210 -0.00004 0.00045 -0.00030 0.00016 1.88225 A3 1.94352 -0.00001 -0.00109 0.00062 -0.00048 1.94305 A4 1.88225 0.00002 -0.00095 0.00071 -0.00024 1.88200 A5 1.88561 0.00001 0.00122 -0.00058 0.00064 1.88625 A6 1.90779 0.00000 -0.00050 0.00019 -0.00031 1.90748 A7 1.89747 -0.00002 0.00032 -0.00021 0.00010 1.89757 A8 1.97384 -0.00005 -0.00140 0.00011 -0.00128 1.97256 A9 2.20928 0.00013 -0.00091 0.00070 -0.00020 2.20908 A10 2.05430 -0.00008 -0.00072 -0.00050 -0.00122 2.05309 A11 2.19848 0.00002 0.00146 -0.00053 0.00093 2.19940 A12 2.02836 0.00001 -0.00113 0.00044 -0.00069 2.02767 A13 2.05626 -0.00003 -0.00034 0.00009 -0.00025 2.05601 A14 2.35154 0.00005 -0.00002 0.00013 0.00012 2.35166 A15 2.01494 -0.00003 0.00040 -0.00021 0.00019 2.01513 A16 1.91668 -0.00002 -0.00039 0.00008 -0.00031 1.91638 A17 1.82328 0.00002 0.00046 -0.00022 0.00024 1.82352 A18 1.99137 0.00003 -0.00039 0.00027 -0.00014 1.99122 A19 2.18073 0.00005 0.00068 -0.00024 0.00045 2.18117 A20 2.11108 -0.00008 -0.00026 -0.00004 -0.00030 2.11078 A21 2.26243 -0.00003 -0.00023 0.00034 0.00020 2.26263 A22 2.17592 0.00010 0.00014 -0.00028 -0.00006 2.17586 A23 1.84429 -0.00007 0.00010 -0.00013 0.00000 1.84429 A24 1.84903 0.00004 0.00028 -0.00003 0.00023 1.84926 A25 2.22527 -0.00002 0.00015 -0.00010 0.00005 2.22532 A26 2.20880 -0.00002 -0.00042 0.00013 -0.00028 2.20852 A27 1.94137 -0.00002 -0.00019 0.00012 -0.00007 1.94130 A28 2.23960 0.00008 -0.00006 0.00001 -0.00005 2.23954 A29 2.02888 -0.00000 -0.00037 0.00027 -0.00010 2.02877 A30 2.01470 -0.00007 0.00043 -0.00027 0.00015 2.01486 A31 2.08884 0.00002 0.00005 0.00009 0.00014 2.08898 A32 1.93134 0.00002 0.00077 -0.00025 0.00052 1.93186 A33 1.89859 -0.00001 -0.00088 0.00023 -0.00065 1.89795 A34 1.92695 0.00000 -0.00024 0.00001 -0.00023 1.92672 A35 1.92506 -0.00000 0.00008 0.00009 0.00018 1.92524 A36 1.91171 -0.00002 -0.00032 0.00006 -0.00026 1.91145 A37 1.86921 0.00001 0.00057 -0.00014 0.00044 1.86965 A38 1.99035 0.00004 -0.00030 0.00004 -0.00026 1.99010 A39 1.87656 -0.00001 -0.00038 0.00038 -0.00000 1.87655 A40 1.90888 -0.00000 0.00039 -0.00023 0.00016 1.90904 A41 1.91483 -0.00001 0.00003 0.00014 0.00017 1.91500 A42 1.91726 -0.00002 -0.00037 0.00007 -0.00030 1.91695 A43 1.85040 0.00001 0.00071 -0.00044 0.00028 1.85068 A44 1.96365 -0.00003 -0.00054 0.00026 -0.00028 1.96336 A45 1.93171 0.00001 -0.00056 0.00006 -0.00050 1.93121 A46 1.90526 0.00001 -0.00009 0.00009 0.00000 1.90526 A47 1.89464 0.00001 0.00029 0.00001 0.00030 1.89494 A48 1.90530 0.00001 0.00002 0.00001 0.00003 1.90533 A49 1.86028 -0.00001 0.00098 -0.00048 0.00049 1.86078 A50 1.96365 0.00003 -0.00005 0.00009 0.00004 1.96369 A51 1.92494 -0.00001 0.00006 -0.00003 0.00003 1.92496 A52 1.92350 -0.00000 0.00005 -0.00006 -0.00001 1.92349 A53 1.93108 -0.00001 -0.00025 0.00009 -0.00015 1.93093 A54 1.84638 -0.00002 -0.00022 0.00012 -0.00010 1.84628 A55 1.87058 0.00000 0.00042 -0.00023 0.00020 1.87078 A56 1.91004 0.00000 -0.00019 0.00007 -0.00012 1.90993 D1 -1.18654 -0.00003 -0.00057 0.00070 0.00013 -1.18641 D2 3.02460 -0.00004 -0.00018 0.00038 0.00020 3.02479 D3 0.93162 -0.00001 0.00080 -0.00004 0.00076 0.93239 D4 -1.98864 0.00005 -0.00816 0.00168 -0.00648 -1.99512 D5 1.11221 -0.00002 0.00027 -0.00108 -0.00081 1.11140 D6 0.08332 0.00003 -0.00773 0.00141 -0.00632 0.07701 D7 -3.09901 -0.00004 0.00071 -0.00135 -0.00064 -3.09966 D8 2.14358 0.00005 -0.00819 0.00171 -0.00647 2.13711 D9 -1.03875 -0.00002 0.00025 -0.00105 -0.00080 -1.03955 D10 3.02478 0.00001 -0.00394 0.00217 -0.00177 3.02302 D11 -0.13139 -0.00001 -0.00444 0.00169 -0.00275 -0.13414 D12 0.21387 0.00004 0.00658 0.00121 0.00780 0.22167 D13 -2.94231 0.00003 0.00608 0.00074 0.00682 -2.93549 D14 -2.84049 0.00003 0.01324 0.00154 0.01478 -2.82571 D15 -0.72308 0.00003 0.01326 0.00165 0.01491 -0.70817 D16 1.32328 0.00004 0.01329 0.00163 0.01492 1.33820 D17 0.64518 0.00006 0.02430 0.00043 0.02474 0.66992 D18 2.76260 0.00007 0.02432 0.00054 0.02486 2.78746 D19 -1.47423 0.00007 0.02436 0.00052 0.02487 -1.44935 D20 -0.03243 -0.00001 -0.00021 -0.00019 -0.00040 -0.03284 D21 3.11680 -0.00002 -0.00014 -0.00062 -0.00076 3.11604 D22 3.12395 0.00001 0.00030 0.00029 0.00060 3.12455 D23 -0.01000 -0.00001 0.00037 -0.00014 0.00024 -0.00976 D24 -3.12516 0.00000 0.00106 -0.00011 0.00094 -3.12421 D25 0.00309 -0.00001 0.00062 -0.00056 0.00006 0.00315 D26 -3.13294 0.00004 -0.00221 0.00131 -0.00090 -3.13384 D27 0.00132 0.00005 -0.00227 0.00172 -0.00056 0.00076 D28 -3.13931 -0.00000 0.00003 -0.00008 -0.00005 -3.13936 D29 0.01558 0.00001 -0.00088 0.00050 -0.00039 0.01519 D30 0.00805 -0.00001 0.00009 -0.00041 -0.00032 0.00773 D31 -3.12024 0.00000 -0.00083 0.00017 -0.00066 -3.12090 D32 -0.01062 -0.00007 0.00373 -0.00246 0.00127 -0.00935 D33 3.13651 0.00000 -0.00028 0.00019 -0.00009 3.13642 D34 3.12269 0.00001 0.00344 -0.00010 0.00334 3.12603 D35 0.01590 0.00007 -0.00377 0.00227 -0.00150 0.01439 D36 -0.02419 -0.00006 0.00727 -0.00263 0.00464 -0.01955 D37 -3.13099 -0.00000 0.00006 -0.00026 -0.00020 -3.13119 D38 -3.12260 0.00003 -0.00473 0.00121 -0.00352 -3.12613 D39 0.00585 0.00001 -0.00382 0.00063 -0.00319 0.00266 D40 -0.01360 -0.00003 0.00201 -0.00099 0.00102 -0.01258 D41 3.11486 -0.00005 0.00292 -0.00157 0.00135 3.11621 D42 -0.01184 -0.00000 0.00030 -0.00012 0.00019 -0.01165 D43 -3.13751 0.00001 -0.00080 0.00058 -0.00022 -3.13773 D44 0.00325 -0.00002 0.00089 -0.00072 0.00018 0.00342 D45 3.13985 0.00002 -0.00087 0.00072 -0.00015 3.13970 D46 0.00054 0.00002 -0.00139 0.00109 -0.00030 0.00024 D47 -3.13610 -0.00001 0.00036 -0.00034 0.00002 -3.13607 D48 1.14593 -0.00001 -0.00094 -0.00018 -0.00112 1.14481 D49 -3.01012 -0.00000 -0.00137 0.00030 -0.00108 -3.01119 D50 -1.00836 -0.00000 -0.00054 -0.00013 -0.00067 -1.00903 D51 -0.95577 -0.00001 -0.00040 -0.00037 -0.00077 -0.95653 D52 1.17137 -0.00000 -0.00083 0.00011 -0.00072 1.17065 D53 -3.11006 -0.00000 0.00000 -0.00032 -0.00031 -3.11037 D54 -3.00887 -0.00000 -0.00095 -0.00030 -0.00125 -3.01012 D55 -0.88174 -0.00000 -0.00139 0.00019 -0.00120 -0.88294 D56 1.12002 -0.00000 -0.00055 -0.00024 -0.00079 1.11923 D57 3.10314 -0.00000 -0.00069 0.00080 0.00011 3.10324 D58 -1.05702 -0.00000 -0.00110 0.00104 -0.00006 -1.05709 D59 0.98523 -0.00000 -0.00029 0.00054 0.00025 0.98548 D60 0.99724 -0.00000 -0.00001 0.00017 0.00016 0.99740 D61 3.12026 -0.00000 -0.00042 0.00041 -0.00001 3.12025 D62 -1.12067 -0.00000 0.00038 -0.00008 0.00031 -1.12036 D63 -1.03030 0.00001 -0.00068 0.00058 -0.00010 -1.03040 D64 1.09273 0.00001 -0.00109 0.00082 -0.00027 1.09246 D65 3.13498 0.00001 -0.00028 0.00033 0.00005 3.13503 D66 3.09601 -0.00000 -0.00049 0.00032 -0.00017 3.09584 D67 -1.02190 0.00000 -0.00081 0.00048 -0.00032 -1.02223 D68 1.03999 0.00000 -0.00022 0.00015 -0.00007 1.03992 D69 0.95204 -0.00000 0.00037 0.00006 0.00043 0.95247 D70 3.11731 0.00001 0.00006 0.00023 0.00028 3.11759 D71 -1.10398 0.00000 0.00065 -0.00011 0.00054 -1.10344 D72 -1.06929 -0.00001 -0.00095 0.00062 -0.00033 -1.06962 D73 1.09598 0.00000 -0.00127 0.00078 -0.00048 1.09550 D74 -3.12531 -0.00000 -0.00068 0.00045 -0.00023 -3.12554 D75 1.11711 -0.00001 -0.00297 0.00011 -0.00285 1.11426 D76 -1.04476 -0.00001 -0.00282 0.00002 -0.00280 -1.04756 D77 -3.06501 -0.00000 -0.00307 0.00017 -0.00290 -3.06792 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.072672 0.001800 NO RMS Displacement 0.018509 0.001200 NO Predicted change in Energy=-3.404972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.759126 -5.260409 1.007865 2 8 0 7.360342 -5.254987 2.248844 3 7 0 2.786553 -0.731514 1.133555 4 6 0 3.983646 -1.333857 1.214207 5 6 0 4.229509 -2.708696 1.055505 6 7 0 3.435451 -3.822233 0.823013 7 6 0 4.258900 -4.800540 0.787701 8 7 0 5.567922 -4.436724 0.968368 9 6 0 5.552686 -3.089870 1.152070 10 7 0 6.602264 -2.312802 1.391137 11 6 0 6.242487 -1.053327 1.524290 12 7 0 5.030351 -0.536485 1.451177 13 1 0 6.466660 -6.275070 0.786606 14 1 0 2.817845 0.233052 1.383615 15 6 0 1.488587 -1.383397 1.124669 16 1 0 3.988740 -5.825294 0.629513 17 1 0 7.032602 -0.351669 1.722560 18 1 0 7.436565 -4.908155 0.240670 19 1 0 7.715752 -4.388413 2.411974 20 6 0 0.415906 -0.441763 0.583454 21 6 0 0.598124 -0.071141 -0.889621 22 6 0 -0.519916 0.826135 -1.407807 23 8 0 -0.322768 1.214040 -2.741176 24 1 0 1.550471 -2.270698 0.514258 25 1 0 1.218303 -1.703478 2.128538 26 1 0 -0.546846 -0.927537 0.723232 27 1 0 0.388084 0.461932 1.191259 28 1 0 1.545500 0.434183 -1.042523 29 1 0 0.631164 -0.982296 -1.486250 30 1 0 -1.484681 0.334036 -1.289777 31 1 0 -0.557369 1.745202 -0.836083 32 1 0 -0.346958 0.448776 -3.298843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378956 0.000000 3 N 6.025614 6.528800 0.000000 4 C 4.812866 5.277103 1.342517 0.000000 5 C 3.593393 4.208298 2.448972 1.405637 0.000000 6 N 3.626201 4.414810 3.173335 2.577899 1.387280 7 C 2.551682 3.458382 4.341013 3.503650 2.109122 8 N 1.448787 2.349881 4.635934 3.492585 2.187470 9 C 2.487475 3.026263 3.635062 2.355701 1.380368 10 N 2.976556 3.157023 4.138414 2.801214 2.428857 11 C 4.270029 4.407780 3.492809 2.297218 2.648034 12 N 5.049816 5.322536 2.274544 1.336993 2.348702 13 H 1.078901 1.994336 6.662925 5.546511 4.218551 14 H 6.771484 7.176452 0.996943 1.960356 3.279379 15 C 6.543963 7.122534 1.452497 2.497157 3.045301 16 H 2.852592 3.783541 5.257938 4.529337 3.154778 17 H 4.968028 4.942359 4.303503 3.243339 3.722616 18 H 1.082402 2.039330 6.313809 5.064191 3.973259 19 H 1.909720 0.950725 6.269312 4.969263 4.100652 20 C 7.977212 8.611959 2.450823 3.731279 4.461545 21 C 8.275682 9.080188 3.052631 4.181184 4.891540 22 C 9.791115 10.604226 4.451688 5.641151 6.412485 23 O 10.301797 11.215114 5.335409 6.378247 7.108155 24 H 6.025953 6.757912 2.068941 2.699619 2.768038 25 H 6.678951 7.095938 2.096215 2.935940 3.351004 26 H 8.498943 9.142097 3.364274 4.575097 5.108473 27 H 8.565571 9.078218 2.679608 4.019136 4.982756 28 H 7.988390 8.775656 2.763037 3.763423 4.635009 29 H 7.878755 8.802764 3.401761 4.319167 4.731708 30 H 10.224350 11.045065 5.025075 6.241346 6.885530 31 H 10.296108 11.009522 4.603847 5.857056 6.806578 32 H 10.081615 11.077555 5.555009 6.503809 7.062154 6 7 8 9 10 6 N 0.000000 7 C 1.279218 0.000000 8 N 2.223996 1.370599 0.000000 9 C 2.264358 2.175555 1.359410 0.000000 10 N 3.553850 3.470494 2.399925 1.327630 0.000000 11 C 4.004757 4.303346 3.494490 2.182173 1.316605 12 N 3.706000 4.383777 3.966605 2.623370 2.372724 13 H 3.899482 2.654891 2.054332 3.333828 4.010412 14 H 4.140175 5.269611 5.435270 4.309846 4.561059 15 C 3.135156 4.411921 5.097864 4.407914 5.204277 16 H 2.087061 1.071509 2.129968 3.193984 4.443892 17 H 5.078730 5.325395 4.404744 3.164388 2.034963 18 H 4.186558 3.226202 2.060005 2.772329 2.958967 19 H 4.600688 3.841606 2.588340 2.820005 2.567123 20 C 4.539011 5.814572 6.530784 5.807091 6.513383 21 C 5.005420 6.211433 6.870905 6.150521 6.802691 22 C 6.498370 7.701740 8.390808 7.665804 8.271182 23 O 7.224383 8.343849 8.966163 8.258448 8.801744 24 H 2.460842 3.716243 4.586698 4.134680 5.127505 25 H 3.333056 4.542562 5.266481 4.654294 5.468279 26 H 4.924217 6.172480 7.054423 6.485667 7.312649 27 H 5.270306 6.545203 7.132828 6.268170 6.808461 28 H 5.016894 6.173701 6.629427 5.769985 6.248159 29 H 4.611070 5.736751 6.506136 5.968583 6.760447 30 H 6.778359 7.979255 8.809006 8.198188 8.921420 31 H 7.049223 8.287331 8.887713 8.041358 8.525740 32 H 7.038312 8.091297 8.778554 8.193805 8.826886 11 12 13 14 15 11 C 0.000000 12 N 1.319752 0.000000 13 H 5.278355 5.952813 0.000000 14 H 3.660974 2.343488 7.485046 0.000000 15 C 4.782072 3.656222 6.987415 2.108764 0.000000 16 H 5.352725 5.452667 2.523304 6.216367 5.121172 17 H 1.075136 2.028993 6.023535 4.268601 5.670806 18 H 4.234761 5.134850 1.762731 7.005063 6.970210 19 H 3.752504 4.792896 2.785951 6.812118 7.033126 20 C 5.933652 4.696277 8.407161 2.620103 1.526509 21 C 6.216952 5.033937 8.702769 3.191754 2.563650 22 C 7.606554 6.390304 10.200725 4.391404 3.915296 23 O 8.150934 7.021114 10.706463 5.276333 4.997243 24 H 4.951482 3.999360 6.346502 2.937819 1.078766 25 H 5.101984 4.043811 7.088405 2.619846 1.087776 26 H 6.837584 5.638081 8.819830 3.619975 2.124134 27 H 6.056480 4.755527 9.082952 2.448086 2.149600 28 H 5.555439 4.393737 8.519249 2.746901 2.829056 29 H 6.368308 5.308491 8.199533 3.807200 2.777221 30 H 8.339837 7.121536 10.545874 5.066454 4.197552 31 H 7.722769 6.454476 10.784009 4.313435 4.221210 32 H 8.302994 7.242160 10.407996 5.655787 5.127723 16 17 18 19 20 16 H 0.000000 17 H 6.357705 0.000000 18 H 3.588849 4.808404 0.000000 19 H 4.374061 4.151781 2.250030 0.000000 20 C 6.461399 6.714636 8.328014 8.497486 0.000000 21 C 6.849403 6.950158 8.452132 8.955445 1.529874 22 C 8.289762 8.259960 9.945107 10.469406 2.539379 23 O 8.916438 8.745161 10.323755 11.070692 3.786884 24 H 4.312029 5.932658 6.455783 6.789458 2.153376 25 H 5.187655 5.983167 7.245743 7.036054 2.150127 26 H 6.675953 7.666701 8.933815 9.115922 1.087385 27 H 7.267014 6.715195 8.911933 8.871906 1.089434 28 H 6.924318 6.194476 8.055545 8.559380 2.164963 29 H 6.261342 7.188363 8.044135 8.774347 2.149928 30 H 8.460459 9.060269 10.459994 10.984191 2.779045 31 H 8.951396 8.279564 10.456077 10.798872 2.783014 32 H 8.578707 8.961758 10.090000 11.000869 4.055522 21 22 23 24 25 21 C 0.000000 22 C 1.524347 0.000000 23 O 2.434746 1.402573 0.000000 24 H 2.777749 4.191802 5.123502 0.000000 25 H 3.486893 4.682529 5.882255 1.742978 0.000000 26 H 2.155380 2.759966 4.079054 2.499298 2.385942 27 H 2.158320 2.777094 4.066328 3.045775 2.501351 28 H 1.084552 2.133776 2.642730 3.120893 3.838265 29 H 1.089616 2.145125 2.703464 2.550909 3.732496 30 H 2.159252 1.089433 2.056942 4.387633 4.810661 31 H 2.153400 1.083031 1.991620 4.732215 4.882149 32 H 2.639668 1.936061 0.947210 5.053268 6.044725 26 27 28 29 30 26 H 0.000000 27 H 1.738898 0.000000 28 H 3.057791 2.515982 0.000000 29 H 2.504500 3.051875 1.743364 0.000000 30 H 2.554076 3.111133 3.041901 2.499626 0.000000 31 H 3.094367 2.578910 2.486653 3.045419 1.748467 32 H 4.255735 4.549888 2.944926 2.508024 2.311693 31 32 31 H 0.000000 32 H 2.791090 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.351044 -0.996600 -0.744890 2 8 0 5.191864 -0.356556 0.141047 3 7 0 -1.206672 0.791569 0.745836 4 6 0 0.074591 0.912982 0.363768 5 6 0 0.989438 -0.140389 0.192648 6 7 0 0.937886 -1.516069 0.364091 7 6 0 2.109356 -1.921814 0.048769 8 7 0 2.962132 -0.921565 -0.339580 9 6 0 2.247370 0.230314 -0.238168 10 7 0 2.686414 1.457738 -0.489708 11 6 0 1.741544 2.352438 -0.289261 12 7 0 0.499333 2.155136 0.110398 13 1 0 4.631200 -2.038116 -0.772950 14 1 0 -1.649618 1.669623 0.909287 15 6 0 -1.835362 -0.393960 1.301729 16 1 0 2.431779 -2.943449 0.069654 17 1 0 2.011877 3.377533 -0.468195 18 1 0 4.433818 -0.577126 -1.739267 19 1 0 5.025480 0.578525 0.098407 20 6 0 -3.355158 -0.298731 1.195040 21 6 0 -3.880078 -0.301920 -0.241957 22 6 0 -5.402457 -0.259573 -0.306786 23 8 0 -5.882514 -0.203226 -1.623442 24 1 0 -1.476056 -1.259644 0.767663 25 1 0 -1.551412 -0.520131 2.344183 26 1 0 -3.774973 -1.140266 1.740917 27 1 0 -3.698442 0.596706 1.711968 28 1 0 -3.487123 0.544512 -0.794581 29 1 0 -3.525138 -1.197878 -0.750425 30 1 0 -5.826966 -1.113215 0.220425 31 1 0 -5.772939 0.633958 0.180351 32 1 0 -5.641656 -0.996910 -2.080892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1136047 0.1867770 0.1742148 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1195.2910212045 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.58D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999967 0.008135 0.000319 0.000423 Ang= 0.93 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) = -809.388065727 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0013 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 0.000054772 -0.000105021 0.000076717 2 8 -0.000127934 0.000001620 -0.000009804 3 7 -0.000148102 -0.000056644 -0.000076226 4 6 0.000631850 0.000425568 0.000132814 5 6 -0.000042999 -0.000206743 0.000056325 6 7 0.000044244 0.000030380 -0.000249969 7 6 0.000014459 0.000056044 0.000515775 8 7 0.000108525 -0.000056031 -0.000480547 9 6 -0.000128703 0.000133447 0.000027078 10 7 -0.000034217 0.000538059 0.000064669 11 6 0.000187541 -0.000668357 0.000030432 12 7 -0.000440716 -0.000190633 -0.000111403 13 1 0.000071891 -0.000000816 0.000058726 14 1 -0.000027130 0.000037249 0.000076214 15 6 -0.000124053 0.000032346 0.000046375 16 1 0.000016856 -0.000027577 -0.000056174 17 1 0.000006017 0.000056019 -0.000022689 18 1 -0.000050909 0.000039996 0.000019576 19 1 -0.000005538 -0.000057721 -0.000065371 20 6 0.000065893 -0.000043077 -0.000094188 21 6 -0.000080004 0.000039902 0.000087735 22 6 0.000057161 -0.000012821 -0.000077279 23 8 -0.000025258 -0.000069524 0.000007381 24 1 -0.000007526 -0.000010736 0.000055113 25 1 -0.000012164 0.000053921 -0.000044775 26 1 -0.000004145 0.000017526 0.000007732 27 1 -0.000018404 -0.000011521 0.000007007 28 1 -0.000000439 -0.000021908 -0.000020042 29 1 0.000020744 0.000007559 -0.000009263 30 1 0.000001732 0.000014756 0.000014517 31 1 -0.000007053 -0.000014938 -0.000013099 32 1 0.000003607 0.000069677 0.000046645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668357 RMS 0.000160367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502155 RMS 0.000075066 Search for a local minimum. Step number 24 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 DE= -4.01D-06 DEPred=-3.40D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 4.2426D+00 1.6062D-01 Trust test= 1.18D+00 RLast= 5.35D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00081 0.00197 0.00249 0.00266 0.00320 Eigenvalues --- 0.00514 0.00828 0.01300 0.01364 0.01485 Eigenvalues --- 0.01794 0.02073 0.02199 0.02253 0.02380 Eigenvalues --- 0.02809 0.03337 0.03485 0.03571 0.04406 Eigenvalues --- 0.04715 0.04770 0.04840 0.05443 0.05724 Eigenvalues --- 0.06014 0.06695 0.07223 0.08198 0.08293 Eigenvalues --- 0.08539 0.09254 0.11736 0.12015 0.12185 Eigenvalues --- 0.12368 0.12750 0.13997 0.15504 0.15704 Eigenvalues --- 0.15737 0.16065 0.16801 0.17633 0.19968 Eigenvalues --- 0.21299 0.21932 0.22038 0.22205 0.22803 Eigenvalues --- 0.23582 0.23761 0.24963 0.25822 0.27123 Eigenvalues --- 0.27712 0.28442 0.28958 0.29398 0.31108 Eigenvalues --- 0.33676 0.33682 0.33726 0.33755 0.33778 Eigenvalues --- 0.33836 0.33884 0.33915 0.34055 0.34765 Eigenvalues --- 0.35115 0.37936 0.38117 0.38375 0.38780 Eigenvalues --- 0.39753 0.40635 0.41709 0.42338 0.45056 Eigenvalues --- 0.46561 0.49240 0.49833 0.50077 0.51448 Eigenvalues --- 0.60314 0.62401 0.67711 0.70446 0.78392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.30464549D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88960 -0.70747 -0.19708 0.11908 -0.24580 RFO-DIIS coefs: 0.07918 0.05080 0.01169 Iteration 1 RMS(Cart)= 0.01654490 RMS(Int)= 0.00004463 Iteration 2 RMS(Cart)= 0.00010569 RMS(Int)= 0.00001130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60585 -0.00013 0.00078 -0.00053 0.00026 2.60611 R2 2.73781 0.00002 -0.00121 0.00054 -0.00067 2.73714 R3 2.03883 -0.00003 0.00005 -0.00004 0.00001 2.03884 R4 2.04544 -0.00003 0.00002 -0.00003 -0.00001 2.04543 R5 1.79661 -0.00007 -0.00012 -0.00001 -0.00013 1.79648 R6 2.53699 0.00029 -0.00010 0.00049 0.00039 2.53738 R7 1.88395 0.00005 0.00015 0.00005 0.00020 1.88415 R8 2.74482 0.00009 -0.00008 0.00018 0.00011 2.74493 R9 2.65627 0.00016 -0.00069 0.00060 -0.00009 2.65618 R10 2.52655 -0.00045 0.00104 -0.00093 0.00010 2.52665 R11 2.62158 -0.00004 0.00033 -0.00014 0.00021 2.62179 R12 2.60852 -0.00002 0.00016 -0.00020 -0.00003 2.60849 R13 2.41737 0.00000 -0.00058 0.00023 -0.00035 2.41702 R14 2.59006 -0.00007 0.00092 -0.00046 0.00045 2.59051 R15 2.02486 0.00003 -0.00006 0.00006 -0.00000 2.02486 R16 2.56891 0.00016 -0.00051 0.00027 -0.00024 2.56867 R17 2.50886 0.00007 -0.00033 0.00035 0.00002 2.50887 R18 2.48802 -0.00050 0.00082 -0.00087 -0.00005 2.48797 R19 2.49397 0.00015 -0.00067 0.00060 -0.00006 2.49390 R20 2.03171 0.00004 -0.00001 0.00005 0.00005 2.03176 R21 2.88468 -0.00001 0.00006 -0.00004 0.00002 2.88471 R22 2.03857 -0.00002 -0.00028 0.00002 -0.00026 2.03831 R23 2.05560 -0.00005 0.00027 -0.00011 0.00016 2.05576 R24 2.89104 -0.00004 0.00034 -0.00023 0.00010 2.89114 R25 2.05486 -0.00000 -0.00001 0.00003 0.00002 2.05488 R26 2.05873 -0.00001 -0.00011 0.00004 -0.00007 2.05866 R27 2.88060 -0.00002 0.00006 -0.00006 -0.00000 2.88060 R28 2.04951 -0.00001 -0.00020 0.00006 -0.00014 2.04937 R29 2.05908 -0.00000 -0.00010 0.00005 -0.00005 2.05903 R30 2.65048 -0.00005 0.00033 -0.00018 0.00015 2.65063 R31 2.05873 -0.00001 -0.00008 0.00003 -0.00005 2.05868 R32 2.04663 -0.00002 -0.00007 0.00001 -0.00006 2.04657 R33 1.78997 -0.00008 -0.00001 -0.00005 -0.00006 1.78991 A1 1.96143 -0.00008 0.00095 -0.00079 0.00016 1.96159 A2 1.88225 -0.00006 0.00033 -0.00033 -0.00000 1.88225 A3 1.94305 0.00007 -0.00088 0.00068 -0.00019 1.94286 A4 1.88200 0.00010 -0.00058 0.00064 0.00006 1.88206 A5 1.88625 -0.00003 0.00062 -0.00043 0.00019 1.88644 A6 1.90748 0.00001 -0.00048 0.00026 -0.00021 1.90727 A7 1.89757 -0.00008 0.00055 -0.00061 -0.00006 1.89751 A8 1.97256 -0.00006 -0.00140 0.00015 -0.00127 1.97129 A9 2.20908 0.00020 -0.00085 0.00087 -0.00000 2.20908 A10 2.05309 -0.00013 -0.00100 -0.00034 -0.00136 2.05172 A11 2.19940 -0.00000 0.00101 -0.00041 0.00059 2.20000 A12 2.02767 0.00003 -0.00078 0.00032 -0.00046 2.02721 A13 2.05601 -0.00003 -0.00023 0.00009 -0.00015 2.05587 A14 2.35166 0.00006 0.00000 0.00013 0.00013 2.35180 A15 2.01513 -0.00006 0.00035 -0.00021 0.00013 2.01526 A16 1.91638 0.00000 -0.00035 0.00008 -0.00027 1.91611 A17 1.82352 0.00000 0.00034 -0.00008 0.00026 1.82378 A18 1.99122 0.00006 -0.00019 0.00004 -0.00017 1.99106 A19 2.18117 -0.00001 0.00074 -0.00020 0.00055 2.18172 A20 2.11078 -0.00005 -0.00054 0.00015 -0.00038 2.11040 A21 2.26263 -0.00006 -0.00033 0.00014 -0.00010 2.26252 A22 2.17586 0.00012 0.00026 -0.00020 0.00015 2.17601 A23 1.84429 -0.00007 -0.00008 0.00000 -0.00005 1.84425 A24 1.84926 0.00000 0.00031 -0.00007 0.00022 1.84948 A25 2.22532 -0.00002 -0.00003 -0.00001 -0.00003 2.22529 A26 2.20852 0.00002 -0.00028 0.00008 -0.00019 2.20834 A27 1.94130 -0.00003 -0.00009 0.00005 -0.00005 1.94126 A28 2.23954 0.00010 0.00001 0.00003 0.00005 2.23959 A29 2.02877 -0.00001 -0.00022 0.00028 0.00006 2.02883 A30 2.01486 -0.00009 0.00021 -0.00031 -0.00010 2.01475 A31 2.08898 0.00005 -0.00000 0.00005 0.00005 2.08903 A32 1.93186 0.00000 0.00058 -0.00011 0.00048 1.93233 A33 1.89795 0.00001 -0.00077 0.00032 -0.00045 1.89749 A34 1.92672 0.00000 -0.00019 -0.00007 -0.00025 1.92647 A35 1.92524 -0.00001 0.00012 -0.00001 0.00012 1.92535 A36 1.91145 -0.00001 -0.00024 -0.00005 -0.00030 1.91116 A37 1.86965 -0.00000 0.00049 -0.00008 0.00040 1.87005 A38 1.99010 0.00004 -0.00018 0.00012 -0.00006 1.99003 A39 1.87655 -0.00000 -0.00025 0.00016 -0.00009 1.87646 A40 1.90904 -0.00002 0.00029 -0.00015 0.00015 1.90918 A41 1.91500 -0.00001 0.00001 0.00005 0.00006 1.91506 A42 1.91695 -0.00001 -0.00032 0.00006 -0.00026 1.91669 A43 1.85068 -0.00000 0.00051 -0.00028 0.00023 1.85091 A44 1.96336 0.00002 -0.00049 0.00020 -0.00029 1.96308 A45 1.93121 0.00000 -0.00047 0.00012 -0.00035 1.93086 A46 1.90526 -0.00000 -0.00002 0.00001 -0.00000 1.90526 A47 1.89494 -0.00001 0.00030 -0.00003 0.00026 1.89521 A48 1.90533 -0.00000 0.00004 0.00002 0.00006 1.90538 A49 1.86078 -0.00001 0.00071 -0.00035 0.00036 1.86114 A50 1.96369 0.00004 0.00004 0.00009 0.00012 1.96382 A51 1.92496 -0.00001 0.00003 -0.00001 0.00002 1.92499 A52 1.92349 -0.00000 -0.00001 0.00001 -0.00000 1.92349 A53 1.93093 -0.00001 -0.00018 0.00004 -0.00014 1.93079 A54 1.84628 -0.00002 -0.00018 0.00004 -0.00014 1.84614 A55 1.87078 -0.00001 0.00031 -0.00017 0.00014 1.87092 A56 1.90993 0.00001 -0.00015 0.00006 -0.00008 1.90984 D1 -1.18641 0.00001 -0.00268 0.00058 -0.00209 -1.18850 D2 3.02479 -0.00003 -0.00273 0.00048 -0.00225 3.02254 D3 0.93239 -0.00004 -0.00184 -0.00004 -0.00187 0.93051 D4 -1.99512 0.00009 0.00047 0.00158 0.00206 -1.99306 D5 1.11140 -0.00001 0.00297 -0.00093 0.00204 1.11344 D6 0.07701 0.00003 0.00107 0.00111 0.00218 0.07919 D7 -3.09966 -0.00007 0.00357 -0.00140 0.00216 -3.09749 D8 2.13711 0.00008 0.00052 0.00154 0.00206 2.13918 D9 -1.03955 -0.00002 0.00302 -0.00097 0.00204 -1.03750 D10 3.02302 0.00002 -0.00309 0.00189 -0.00120 3.02182 D11 -0.13414 0.00001 -0.00392 0.00193 -0.00199 -0.13613 D12 0.22167 0.00004 0.00826 -0.00033 0.00793 0.22960 D13 -2.93549 0.00002 0.00743 -0.00029 0.00714 -2.92835 D14 -2.82571 0.00004 0.01106 0.00205 0.01311 -2.81260 D15 -0.70817 0.00004 0.01108 0.00218 0.01326 -0.69491 D16 1.33820 0.00005 0.01111 0.00223 0.01334 1.35154 D17 0.66992 0.00004 0.02295 -0.00036 0.02258 0.69250 D18 2.78746 0.00004 0.02296 -0.00023 0.02273 2.81019 D19 -1.44935 0.00004 0.02299 -0.00018 0.02281 -1.42655 D20 -0.03284 0.00001 -0.00082 -0.00007 -0.00088 -0.03372 D21 3.11604 -0.00002 -0.00067 -0.00002 -0.00069 3.11535 D22 3.12455 0.00002 0.00003 -0.00011 -0.00008 3.12447 D23 -0.00976 -0.00001 0.00017 -0.00006 0.00011 -0.00965 D24 -3.12421 0.00000 0.00096 -0.00016 0.00080 -3.12341 D25 0.00315 -0.00001 0.00021 -0.00013 0.00008 0.00323 D26 -3.13384 0.00006 -0.00112 0.00108 -0.00005 -3.13388 D27 0.00076 0.00009 -0.00126 0.00103 -0.00023 0.00054 D28 -3.13936 0.00000 0.00013 -0.00009 0.00004 -3.13932 D29 0.01519 0.00001 -0.00029 0.00021 -0.00008 0.01511 D30 0.00773 -0.00002 0.00024 -0.00005 0.00019 0.00792 D31 -3.12090 -0.00001 -0.00018 0.00025 0.00006 -3.12084 D32 -0.00935 -0.00013 0.00186 -0.00167 0.00019 -0.00916 D33 3.13642 0.00000 -0.00008 0.00009 -0.00000 3.13642 D34 3.12603 0.00004 0.00041 -0.00047 -0.00009 3.12594 D35 0.01439 0.00012 -0.00176 0.00168 -0.00008 0.01432 D36 -0.01955 -0.00009 0.00226 -0.00215 0.00009 -0.01946 D37 -3.13119 -0.00000 0.00010 -0.00000 0.00011 -3.13108 D38 -3.12613 0.00003 -0.00115 0.00112 -0.00006 -3.12618 D39 0.00266 0.00002 -0.00073 0.00082 0.00007 0.00273 D40 -0.01258 -0.00005 0.00081 -0.00089 -0.00007 -0.01265 D41 3.11621 -0.00006 0.00123 -0.00118 0.00005 3.11626 D42 -0.01165 0.00000 -0.00001 -0.00014 -0.00015 -0.01180 D43 -3.13773 0.00001 -0.00052 0.00022 -0.00030 -3.13803 D44 0.00342 -0.00003 0.00048 -0.00009 0.00039 0.00382 D45 3.13970 0.00003 -0.00048 0.00037 -0.00011 3.13960 D46 0.00024 0.00003 -0.00060 0.00023 -0.00038 -0.00014 D47 -3.13607 -0.00003 0.00035 -0.00023 0.00012 -3.13596 D48 1.14481 0.00001 -0.00099 0.00025 -0.00074 1.14406 D49 -3.01119 0.00001 -0.00128 0.00050 -0.00077 -3.01197 D50 -1.00903 -0.00000 -0.00066 0.00019 -0.00047 -1.00950 D51 -0.95653 -0.00001 -0.00049 -0.00008 -0.00056 -0.95709 D52 1.17065 -0.00000 -0.00077 0.00018 -0.00059 1.17006 D53 -3.11037 -0.00002 -0.00016 -0.00013 -0.00029 -3.11066 D54 -3.01012 0.00000 -0.00101 0.00006 -0.00094 -3.01107 D55 -0.88294 0.00001 -0.00129 0.00032 -0.00098 -0.88391 D56 1.11923 -0.00001 -0.00068 0.00000 -0.00068 1.11855 D57 3.10324 0.00000 -0.00062 0.00077 0.00015 3.10339 D58 -1.05709 0.00001 -0.00092 0.00095 0.00003 -1.05705 D59 0.98548 -0.00000 -0.00034 0.00060 0.00026 0.98575 D60 0.99740 -0.00001 -0.00018 0.00044 0.00026 0.99766 D61 3.12025 -0.00000 -0.00047 0.00062 0.00015 3.12040 D62 -1.12036 -0.00001 0.00011 0.00028 0.00038 -1.11998 D63 -1.03040 0.00001 -0.00062 0.00071 0.00010 -1.03030 D64 1.09246 0.00002 -0.00091 0.00090 -0.00002 1.09244 D65 3.13503 0.00000 -0.00033 0.00055 0.00021 3.13524 D66 3.09584 -0.00000 -0.00044 0.00047 0.00003 3.09587 D67 -1.02223 0.00001 -0.00062 0.00058 -0.00005 -1.02227 D68 1.03992 -0.00000 -0.00023 0.00036 0.00014 1.04006 D69 0.95247 -0.00001 0.00027 0.00021 0.00048 0.95296 D70 3.11759 -0.00000 0.00009 0.00032 0.00040 3.11800 D71 -1.10344 -0.00001 0.00048 0.00010 0.00059 -1.10285 D72 -1.06962 0.00001 -0.00076 0.00064 -0.00012 -1.06974 D73 1.09550 0.00002 -0.00094 0.00074 -0.00020 1.09530 D74 -3.12554 0.00001 -0.00054 0.00053 -0.00002 -3.12555 D75 1.11426 0.00000 -0.00297 0.00043 -0.00254 1.11171 D76 -1.04756 -0.00001 -0.00291 0.00035 -0.00256 -1.05012 D77 -3.06792 0.00001 -0.00308 0.00051 -0.00257 -3.07049 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.067478 0.001800 NO RMS Displacement 0.016567 0.001200 NO Predicted change in Energy=-3.028846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.752962 -5.256163 0.990690 2 8 0 7.353460 -5.262233 2.232166 3 7 0 2.785895 -0.723193 1.148638 4 6 0 3.982099 -1.328280 1.225294 5 6 0 4.226402 -2.702208 1.057024 6 7 0 3.431120 -3.813478 0.817308 7 6 0 4.253271 -4.792345 0.774749 8 7 0 5.562969 -4.431077 0.957423 9 6 0 5.549135 -3.085641 1.150446 10 7 0 6.599736 -2.311467 1.394404 11 6 0 6.241478 -1.052519 1.536115 12 7 0 5.029933 -0.533800 1.467251 13 1 0 6.459645 -6.268559 0.760347 14 1 0 2.819854 0.239242 1.406842 15 6 0 1.486418 -1.372230 1.144059 16 1 0 3.982369 -5.815818 0.609688 17 1 0 7.032437 -0.353084 1.738958 18 1 0 7.431495 -4.898183 0.227129 19 1 0 7.711325 -4.398076 2.402211 20 6 0 0.416753 -0.435079 0.589233 21 6 0 0.603802 -0.081385 -0.887449 22 6 0 -0.511389 0.811898 -1.418513 23 8 0 -0.310275 1.184703 -2.755676 24 1 0 1.548317 -2.266617 0.544330 25 1 0 1.212983 -1.679660 2.151116 26 1 0 -0.547119 -0.917853 0.731745 27 1 0 0.388714 0.475583 1.186471 28 1 0 1.552448 0.420605 -1.042925 29 1 0 0.636829 -0.999240 -1.473675 30 1 0 -1.477258 0.322731 -1.297611 31 1 0 -0.548710 1.737356 -0.857245 32 1 0 -0.332099 0.413068 -3.304541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379093 0.000000 3 N 6.025810 6.529898 0.000000 4 C 4.812586 5.277865 1.342725 0.000000 5 C 3.593131 4.208702 2.449481 1.405588 0.000000 6 N 3.625747 4.414235 3.174264 2.578030 1.387392 7 C 2.551512 3.457749 4.341772 3.503751 2.109283 8 N 1.448433 2.349819 4.636497 3.492600 2.187537 9 C 2.487144 3.027087 3.635473 2.355743 1.380352 10 N 2.976188 3.158633 4.138647 2.801300 2.428830 11 C 4.269628 4.409386 3.492800 2.297270 2.647930 12 N 5.049420 5.323715 2.274443 1.337048 2.348604 13 H 1.078906 1.994455 6.663205 5.546240 4.218323 14 H 6.770671 7.176417 0.997047 1.959820 3.279158 15 C 6.545605 7.123081 1.452553 2.497389 3.046954 16 H 2.852115 3.781949 5.258978 4.529566 3.155032 17 H 4.967715 4.944295 4.303322 3.243365 3.722532 18 H 1.082396 2.039313 6.313582 5.063485 3.972864 19 H 1.909755 0.950658 6.271848 4.971510 4.102461 20 C 7.971923 8.609213 2.451280 3.730157 4.457817 21 C 8.253357 9.062619 3.052720 4.175083 4.875749 22 C 9.767109 10.586707 4.451836 5.635735 6.397178 23 O 10.266905 11.188136 5.335729 6.370846 7.087045 24 H 6.018717 6.747013 2.068561 2.695827 2.761292 25 H 6.695471 7.109631 2.096150 2.940853 3.365017 26 H 8.495832 9.140243 3.364621 4.574479 5.106490 27 H 8.567082 9.084255 2.680480 4.020925 4.984272 28 H 7.962828 8.756290 2.762718 3.755878 4.616468 29 H 7.848667 8.776075 3.401648 4.310862 4.710581 30 H 10.202789 11.028723 5.025193 6.236623 6.872140 31 H 10.278063 10.999227 4.604070 5.853488 6.795282 32 H 10.039287 11.042282 5.553717 6.493381 7.036202 6 7 8 9 10 6 N 0.000000 7 C 1.279033 0.000000 8 N 2.223925 1.370837 0.000000 9 C 2.264226 2.175604 1.359281 0.000000 10 N 3.553759 3.470537 2.399705 1.327638 0.000000 11 C 4.004709 4.303365 3.494269 2.182124 1.316579 12 N 3.706064 4.383830 3.966461 2.623324 2.372696 13 H 3.899056 2.654713 2.054071 3.333492 4.010016 14 H 4.140740 5.269828 5.434936 4.309241 4.560020 15 C 3.138203 4.414641 5.099965 4.409251 5.204888 16 H 2.087187 1.071508 2.129958 3.193907 4.443744 17 H 5.078705 5.325458 4.404561 3.164395 2.034996 18 H 4.186634 3.226793 2.059832 2.771480 2.957272 19 H 4.601503 3.842164 2.589196 2.822139 2.570067 20 C 4.533432 5.808533 6.525879 5.803601 6.511406 21 C 4.982814 6.186653 6.849577 6.134728 6.792006 22 C 6.475829 7.675931 8.368493 7.649857 8.260509 23 O 7.193473 8.307524 8.934152 8.235674 8.786047 24 H 2.451987 3.707987 4.579624 4.128525 5.122643 25 H 3.354452 4.563611 5.283708 4.666941 5.476212 26 H 4.921214 6.169058 7.051726 6.483744 7.311553 27 H 5.271485 6.546402 7.134472 6.270053 6.810850 28 H 4.991726 6.145993 6.604883 5.751360 6.235375 29 H 4.580022 5.702781 6.477236 5.947254 6.745671 30 H 6.758201 7.955982 8.789122 8.184143 8.912002 31 H 7.032420 8.267976 8.871031 8.029685 8.518402 32 H 7.001082 8.047518 8.739674 8.165586 8.806447 11 12 13 14 15 11 C 0.000000 12 N 1.319717 0.000000 13 H 5.277925 5.952415 0.000000 14 H 3.659627 2.342156 7.484484 0.000000 15 C 4.781895 3.655669 6.989583 2.108067 0.000000 16 H 5.352650 5.452753 2.522810 6.216964 5.124530 17 H 1.075160 2.028917 6.023173 4.266967 5.670175 18 H 4.233051 5.133541 1.762595 7.003720 6.972593 19 H 3.755440 4.795481 2.785880 6.813367 7.034782 20 C 5.933400 4.697030 8.400912 2.626420 1.526521 21 C 6.212903 5.033878 8.676823 3.205847 2.563653 22 C 7.603097 6.390992 10.172296 4.405422 3.915153 23 O 8.145557 7.021694 10.665147 5.293218 4.997394 24 H 4.948074 3.997009 6.339033 2.939398 1.078627 25 H 5.104635 4.043485 7.107721 2.611161 1.087862 26 H 6.837412 5.638437 8.816213 3.623690 2.124085 27 H 6.059059 4.758004 9.084120 2.452521 2.149690 28 H 5.550545 4.393720 8.489834 2.764158 2.828695 29 H 6.361899 5.307075 8.164666 3.820577 2.777311 30 H 8.336679 7.121913 10.520206 5.078012 4.197383 31 H 7.721284 6.456213 10.762357 4.326391 4.220958 32 H 8.294083 7.240024 10.358342 5.671168 5.126826 16 17 18 19 20 16 H 0.000000 17 H 6.357643 0.000000 18 H 3.589550 4.806537 0.000000 19 H 4.373585 4.154847 2.249309 0.000000 20 C 6.454951 6.715345 8.322081 8.497236 0.000000 21 C 6.822013 6.949761 8.429782 8.942739 1.529927 22 C 8.260392 8.260515 9.919807 10.457284 2.539182 23 O 8.874670 8.745395 10.287548 11.050669 3.786909 24 H 4.304150 5.929950 6.452715 6.780672 2.153366 25 H 5.210883 5.982952 7.261578 7.048495 2.149986 26 H 6.672423 7.667014 8.930618 9.116157 1.087396 27 H 7.268340 6.717960 8.910582 8.879820 1.089396 28 H 6.894100 6.194170 8.029056 8.545198 2.164703 29 H 6.223542 7.186259 8.016357 8.753461 2.149954 30 H 8.433689 9.060485 10.437848 10.972911 2.778801 31 H 8.929334 8.281546 10.435033 10.793320 2.782785 32 H 8.528473 8.958809 10.047660 10.973185 4.054826 21 22 23 24 25 21 C 0.000000 22 C 1.524347 0.000000 23 O 2.434910 1.402653 0.000000 24 H 2.778010 4.191944 5.124063 0.000000 25 H 3.486899 4.682261 5.882304 1.743195 0.000000 26 H 2.155479 2.759878 4.079086 2.499028 2.385985 27 H 2.158152 2.776551 4.065951 3.045765 2.501006 28 H 1.084479 2.133916 2.643312 3.120987 3.837740 29 H 1.089591 2.145149 2.703727 2.551353 3.732832 30 H 2.159249 1.089406 2.056891 4.387662 4.810477 31 H 2.153373 1.082999 1.991561 4.732202 4.881577 32 H 2.638698 1.936056 0.947180 5.052770 6.044087 26 27 28 29 30 26 H 0.000000 27 H 1.739030 0.000000 28 H 3.057631 2.515453 0.000000 29 H 2.504443 3.051727 1.743520 0.000000 30 H 2.553917 3.110608 3.041967 2.499594 0.000000 31 H 3.094354 2.578296 2.486599 3.045397 1.748510 32 H 4.255489 4.548919 2.943889 2.507091 2.312427 31 32 31 H 0.000000 32 H 2.791042 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.338826 -1.016599 -0.739349 2 8 0 5.185869 -0.372394 0.137815 3 7 0 -1.206142 0.815986 0.745696 4 6 0 0.075032 0.926136 0.359210 5 6 0 0.984384 -0.133450 0.197860 6 7 0 0.927118 -1.506862 0.385788 7 6 0 2.095465 -1.921934 0.071771 8 7 0 2.951855 -0.930160 -0.330938 9 6 0 2.242795 0.226032 -0.240942 10 7 0 2.686938 1.448272 -0.508315 11 6 0 1.746853 2.349727 -0.315959 12 7 0 0.504997 2.163167 0.089801 13 1 0 4.613361 -2.059823 -0.758102 14 1 0 -1.642645 1.698880 0.900829 15 6 0 -1.837540 -0.356823 1.325148 16 1 0 2.413583 -2.944632 0.103675 17 1 0 2.021465 3.371383 -0.507731 18 1 0 4.421152 -0.607395 -1.738026 19 1 0 5.025691 0.563186 0.085066 20 6 0 -3.356573 -0.268173 1.202884 21 6 0 -3.868710 -0.307258 -0.238250 22 6 0 -5.390567 -0.270258 -0.317086 23 8 0 -5.859596 -0.246838 -1.638788 24 1 0 -1.471432 -1.234295 0.815791 25 1 0 -1.562736 -0.456211 2.373025 26 1 0 -3.779067 -1.097512 1.765135 27 1 0 -3.706676 0.638587 1.694815 28 1 0 -3.472714 0.526732 -0.807235 29 1 0 -3.507330 -1.214349 -0.721779 30 1 0 -5.817665 -1.112014 0.226824 31 1 0 -5.767231 0.633855 0.145073 32 1 0 -5.611091 -1.049748 -2.075516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1045445 0.1874248 0.1748511 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1195.5816848967 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.58D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 0.007750 0.000286 0.000390 Ang= 0.89 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) = -809.388069862 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0013 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 0.000246093 -0.000228952 0.000119449 2 8 -0.000167233 -0.000053342 -0.000082835 3 7 -0.000166794 -0.000052654 0.000045746 4 6 0.000682415 0.000505122 0.000129311 5 6 -0.000110722 -0.000328966 0.000085349 6 7 -0.000103547 0.000184366 -0.000295048 7 6 0.000363906 -0.000004024 0.000575683 8 7 -0.000197800 -0.000087792 -0.000544839 9 6 -0.000021225 0.000261977 0.000059449 10 7 -0.000063897 0.000523036 0.000031579 11 6 0.000243188 -0.000637859 0.000091916 12 7 -0.000519083 -0.000238550 -0.000159252 13 1 0.000067243 -0.000005582 0.000082387 14 1 -0.000043034 0.000024283 0.000013555 15 6 -0.000099195 0.000070535 0.000027106 16 1 -0.000033163 -0.000012215 -0.000063797 17 1 0.000004551 0.000038304 -0.000040380 18 1 -0.000064212 0.000054291 0.000015049 19 1 0.000000611 -0.000002382 -0.000042946 20 6 0.000084867 -0.000057000 -0.000177049 21 6 -0.000142315 0.000043979 0.000184024 22 6 0.000092595 -0.000006056 -0.000154871 23 8 -0.000009680 -0.000059149 0.000060695 24 1 -0.000009698 -0.000026059 0.000043725 25 1 -0.000000882 0.000034758 -0.000050408 26 1 -0.000026068 0.000035923 0.000022966 27 1 -0.000025625 -0.000000487 0.000032461 28 1 0.000027734 -0.000017105 -0.000033378 29 1 0.000032088 -0.000005377 -0.000030234 30 1 -0.000015441 0.000009132 0.000025729 31 1 -0.000018592 -0.000004415 0.000007107 32 1 -0.000007087 0.000042259 0.000021750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682415 RMS 0.000187722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502950 RMS 0.000086789 Search for a local minimum. Step number 25 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 22 23 24 25 DE= -4.14D-06 DEPred=-3.03D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 4.2426D+00 1.4282D-01 Trust test= 1.37D+00 RLast= 4.76D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00062 0.00155 0.00250 0.00267 0.00320 Eigenvalues --- 0.00495 0.00836 0.01274 0.01354 0.01489 Eigenvalues --- 0.01815 0.02076 0.02201 0.02254 0.02379 Eigenvalues --- 0.02803 0.03342 0.03487 0.03591 0.04413 Eigenvalues --- 0.04720 0.04783 0.04856 0.05442 0.05730 Eigenvalues --- 0.05997 0.06664 0.07163 0.08221 0.08303 Eigenvalues --- 0.08539 0.09252 0.11738 0.12054 0.12194 Eigenvalues --- 0.12381 0.12749 0.13998 0.15159 0.15675 Eigenvalues --- 0.15974 0.16060 0.16853 0.17693 0.19881 Eigenvalues --- 0.21167 0.21938 0.22023 0.22211 0.22726 Eigenvalues --- 0.23293 0.23759 0.24944 0.25805 0.26916 Eigenvalues --- 0.27781 0.28452 0.28911 0.29413 0.30848 Eigenvalues --- 0.33648 0.33701 0.33729 0.33750 0.33778 Eigenvalues --- 0.33836 0.33904 0.33914 0.34046 0.34674 Eigenvalues --- 0.35165 0.38051 0.38110 0.38375 0.38958 Eigenvalues --- 0.39868 0.40996 0.41972 0.42681 0.45729 Eigenvalues --- 0.46132 0.49314 0.49818 0.49901 0.51451 Eigenvalues --- 0.60781 0.62310 0.64975 0.70275 0.81208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.43587891D-06. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 2.58979 -2.00000 0.48728 -0.08460 0.04758 RFO-DIIS coefs: -0.04005 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03198686 RMS(Int)= 0.00016176 Iteration 2 RMS(Cart)= 0.00038921 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60611 -0.00019 0.00032 -0.00009 0.00023 2.60634 R2 2.73714 0.00020 -0.00083 0.00033 -0.00050 2.73664 R3 2.03884 -0.00003 0.00001 -0.00003 -0.00002 2.03881 R4 2.04543 -0.00003 -0.00005 -0.00003 -0.00008 2.04535 R5 1.79648 -0.00001 -0.00019 0.00005 -0.00014 1.79634 R6 2.53738 0.00030 0.00053 0.00036 0.00089 2.53827 R7 1.88415 0.00003 0.00025 0.00006 0.00031 1.88446 R8 2.74493 0.00008 0.00016 0.00004 0.00020 2.74513 R9 2.65618 0.00020 -0.00004 0.00028 0.00023 2.65641 R10 2.52665 -0.00050 -0.00004 -0.00044 -0.00048 2.52617 R11 2.62179 -0.00009 0.00024 -0.00012 0.00012 2.62191 R12 2.60849 0.00004 -0.00008 0.00001 -0.00007 2.60842 R13 2.41702 0.00016 -0.00042 0.00014 -0.00028 2.41674 R14 2.59051 -0.00023 0.00053 -0.00034 0.00020 2.59070 R15 2.02486 0.00003 0.00000 0.00002 0.00002 2.02488 R16 2.56867 0.00027 -0.00025 0.00016 -0.00009 2.56858 R17 2.50887 0.00004 0.00007 0.00008 0.00015 2.50902 R18 2.48797 -0.00049 -0.00021 -0.00042 -0.00063 2.48734 R19 2.49390 0.00019 0.00004 0.00017 0.00021 2.49411 R20 2.03176 0.00002 0.00007 0.00001 0.00008 2.03184 R21 2.88471 0.00001 0.00002 0.00007 0.00010 2.88480 R22 2.03831 -0.00000 -0.00031 -0.00010 -0.00041 2.03790 R23 2.05576 -0.00006 0.00017 0.00003 0.00019 2.05595 R24 2.89114 -0.00008 0.00012 -0.00025 -0.00013 2.89101 R25 2.05488 0.00001 0.00002 0.00007 0.00009 2.05497 R26 2.05866 0.00002 -0.00009 0.00005 -0.00004 2.05862 R27 2.88060 -0.00003 -0.00000 -0.00008 -0.00008 2.88051 R28 2.04937 0.00002 -0.00017 0.00004 -0.00013 2.04923 R29 2.05903 0.00002 -0.00006 0.00007 0.00001 2.05904 R30 2.65063 -0.00009 0.00017 -0.00007 0.00009 2.65072 R31 2.05868 0.00001 -0.00006 0.00005 -0.00002 2.05866 R32 2.04657 0.00000 -0.00008 0.00002 -0.00006 2.04651 R33 1.78991 -0.00005 -0.00009 -0.00001 -0.00010 1.78981 A1 1.96159 -0.00010 0.00019 -0.00017 0.00002 1.96160 A2 1.88225 -0.00007 -0.00002 0.00001 -0.00001 1.88224 A3 1.94286 0.00009 -0.00015 0.00005 -0.00011 1.94275 A4 1.88206 0.00011 0.00015 0.00023 0.00038 1.88245 A5 1.88644 -0.00005 0.00007 -0.00020 -0.00014 1.88631 A6 1.90727 0.00002 -0.00024 0.00010 -0.00014 1.90713 A7 1.89751 -0.00007 -0.00010 0.00003 -0.00007 1.89744 A8 1.97129 -0.00004 -0.00155 -0.00037 -0.00195 1.96933 A9 2.20908 0.00021 0.00007 0.00072 0.00076 2.20984 A10 2.05172 -0.00015 -0.00171 -0.00082 -0.00255 2.04917 A11 2.20000 -0.00001 0.00064 0.00005 0.00068 2.20068 A12 2.02721 0.00005 -0.00050 -0.00002 -0.00053 2.02668 A13 2.05587 -0.00003 -0.00015 -0.00003 -0.00018 2.05569 A14 2.35180 0.00005 0.00017 0.00012 0.00029 2.35208 A15 2.01526 -0.00008 0.00014 -0.00015 -0.00001 2.01525 A16 1.91611 0.00003 -0.00031 0.00003 -0.00028 1.91583 A17 1.82378 -0.00004 0.00032 -0.00014 0.00019 1.82396 A18 1.99106 0.00010 -0.00022 0.00021 -0.00000 1.99105 A19 2.18172 -0.00009 0.00069 -0.00018 0.00050 2.18222 A20 2.11040 -0.00002 -0.00048 -0.00003 -0.00051 2.10990 A21 2.26252 -0.00005 -0.00020 0.00005 -0.00016 2.26237 A22 2.17601 0.00011 0.00025 0.00001 0.00025 2.17626 A23 1.84425 -0.00006 -0.00006 -0.00013 -0.00019 1.84405 A24 1.84948 -0.00003 0.00026 0.00001 0.00027 1.84975 A25 2.22529 -0.00001 -0.00006 0.00003 -0.00003 2.22526 A26 2.20834 0.00004 -0.00020 -0.00005 -0.00025 2.20809 A27 1.94126 -0.00002 -0.00005 0.00003 -0.00002 1.94124 A28 2.23959 0.00008 0.00008 -0.00005 0.00003 2.23962 A29 2.02883 -0.00001 0.00011 0.00017 0.00028 2.02911 A30 2.01475 -0.00006 -0.00019 -0.00012 -0.00031 2.01444 A31 2.08903 0.00007 0.00004 0.00016 0.00020 2.08923 A32 1.93233 -0.00002 0.00059 0.00014 0.00074 1.93307 A33 1.89749 0.00002 -0.00051 -0.00023 -0.00073 1.89676 A34 1.92647 0.00000 -0.00034 -0.00019 -0.00054 1.92593 A35 1.92535 -0.00000 0.00013 0.00016 0.00030 1.92565 A36 1.91116 0.00001 -0.00038 -0.00003 -0.00041 1.91075 A37 1.87005 -0.00001 0.00049 0.00014 0.00063 1.87068 A38 1.99003 0.00001 -0.00002 -0.00014 -0.00016 1.98988 A39 1.87646 0.00002 -0.00015 0.00027 0.00012 1.87658 A40 1.90918 -0.00002 0.00018 -0.00008 0.00010 1.90928 A41 1.91506 -0.00000 0.00003 0.00020 0.00023 1.91529 A42 1.91669 0.00002 -0.00029 -0.00004 -0.00033 1.91636 A43 1.85091 -0.00002 0.00027 -0.00020 0.00007 1.85098 A44 1.96308 0.00006 -0.00034 0.00020 -0.00014 1.96293 A45 1.93086 -0.00001 -0.00040 -0.00021 -0.00061 1.93025 A46 1.90526 -0.00001 -0.00000 0.00006 0.00006 1.90532 A47 1.89521 -0.00002 0.00031 0.00011 0.00043 1.89563 A48 1.90538 -0.00002 0.00007 -0.00004 0.00003 1.90542 A49 1.86114 -0.00001 0.00040 -0.00014 0.00027 1.86140 A50 1.96382 0.00002 0.00017 0.00005 0.00022 1.96404 A51 1.92499 -0.00000 0.00003 0.00001 0.00004 1.92502 A52 1.92349 -0.00000 -0.00001 -0.00006 -0.00006 1.92342 A53 1.93079 0.00000 -0.00017 0.00005 -0.00012 1.93067 A54 1.84614 -0.00000 -0.00019 0.00005 -0.00013 1.84600 A55 1.87092 -0.00001 0.00015 -0.00012 0.00004 1.87095 A56 1.90984 0.00001 -0.00010 0.00001 -0.00008 1.90976 D1 -1.18850 0.00003 -0.00322 -0.00093 -0.00415 -1.19265 D2 3.02254 -0.00001 -0.00351 -0.00112 -0.00463 3.01791 D3 0.93051 -0.00005 -0.00311 -0.00128 -0.00439 0.92613 D4 -1.99306 0.00009 0.00507 0.00307 0.00814 -1.98493 D5 1.11344 -0.00001 0.00370 0.00044 0.00415 1.11759 D6 0.07919 0.00002 0.00525 0.00313 0.00839 0.08758 D7 -3.09749 -0.00008 0.00389 0.00051 0.00440 -3.09309 D8 2.13918 0.00008 0.00509 0.00327 0.00836 2.14753 D9 -1.03750 -0.00002 0.00373 0.00064 0.00437 -1.03314 D10 3.02182 0.00004 -0.00123 0.00179 0.00056 3.02237 D11 -0.13613 0.00002 -0.00213 0.00090 -0.00123 -0.13736 D12 0.22960 0.00003 0.00976 0.00353 0.01329 0.24289 D13 -2.92835 0.00001 0.00887 0.00264 0.01151 -2.91684 D14 -2.81260 0.00005 0.01604 0.01077 0.02681 -2.78579 D15 -0.69491 0.00005 0.01625 0.01091 0.02716 -0.66775 D16 1.35154 0.00005 0.01635 0.01084 0.02719 1.37872 D17 0.69250 0.00002 0.02743 0.01248 0.03991 0.73241 D18 2.81019 0.00002 0.02764 0.01263 0.04026 2.85045 D19 -1.42655 0.00002 0.02774 0.01255 0.04029 -1.38626 D20 -0.03372 0.00002 -0.00115 -0.00032 -0.00148 -0.03520 D21 3.11535 -0.00003 -0.00080 -0.00104 -0.00184 3.11351 D22 3.12447 0.00004 -0.00024 0.00058 0.00034 3.12481 D23 -0.00965 -0.00001 0.00011 -0.00013 -0.00003 -0.00968 D24 -3.12341 -0.00000 0.00093 0.00033 0.00126 -3.12215 D25 0.00323 -0.00002 0.00012 -0.00048 -0.00036 0.00287 D26 -3.13388 0.00006 0.00015 0.00034 0.00049 -3.13339 D27 0.00054 0.00010 -0.00018 0.00102 0.00084 0.00138 D28 -3.13932 0.00001 0.00008 0.00011 0.00019 -3.13913 D29 0.01511 0.00002 -0.00002 0.00048 0.00046 0.01557 D30 0.00792 -0.00003 0.00034 -0.00043 -0.00009 0.00783 D31 -3.12084 -0.00002 0.00024 -0.00006 0.00018 -3.12065 D32 -0.00916 -0.00014 -0.00005 -0.00126 -0.00132 -0.01048 D33 3.13642 -0.00000 0.00000 0.00018 0.00018 3.13660 D34 3.12594 0.00004 -0.00090 -0.00121 -0.00210 3.12384 D35 0.01432 0.00013 0.00026 0.00103 0.00130 0.01561 D36 -0.01946 -0.00009 -0.00095 -0.00259 -0.00353 -0.02299 D37 -3.13108 -0.00001 0.00021 -0.00035 -0.00013 -3.13122 D38 -3.12618 0.00003 0.00074 0.00180 0.00254 -3.12365 D39 0.00273 0.00002 0.00084 0.00143 0.00227 0.00501 D40 -0.01265 -0.00005 -0.00035 -0.00030 -0.00065 -0.01331 D41 3.11626 -0.00006 -0.00026 -0.00066 -0.00092 3.11534 D42 -0.01180 0.00001 -0.00028 -0.00015 -0.00042 -0.01223 D43 -3.13803 0.00002 -0.00040 0.00029 -0.00011 -3.13814 D44 0.00382 -0.00004 0.00056 -0.00060 -0.00004 0.00378 D45 3.13960 0.00005 -0.00013 0.00048 0.00035 3.13995 D46 -0.00014 0.00005 -0.00051 0.00094 0.00043 0.00029 D47 -3.13596 -0.00004 0.00017 -0.00013 0.00004 -3.13592 D48 1.14406 0.00001 -0.00054 -0.00037 -0.00091 1.14315 D49 -3.01197 0.00002 -0.00062 -0.00002 -0.00063 -3.01260 D50 -1.00950 -0.00000 -0.00028 -0.00015 -0.00044 -1.00994 D51 -0.95709 -0.00001 -0.00038 -0.00028 -0.00067 -0.95776 D52 1.17006 0.00000 -0.00046 0.00007 -0.00039 1.16967 D53 -3.11066 -0.00002 -0.00012 -0.00007 -0.00019 -3.11086 D54 -3.01107 0.00000 -0.00083 -0.00054 -0.00137 -3.01244 D55 -0.88391 0.00002 -0.00091 -0.00018 -0.00109 -0.88501 D56 1.11855 -0.00001 -0.00058 -0.00032 -0.00090 1.11765 D57 3.10339 0.00001 0.00015 0.00089 0.00103 3.10442 D58 -1.05705 0.00002 0.00002 0.00102 0.00104 -1.05601 D59 0.98575 -0.00000 0.00028 0.00076 0.00105 0.98679 D60 0.99766 -0.00001 0.00032 0.00049 0.00081 0.99848 D61 3.12040 -0.00000 0.00020 0.00062 0.00083 3.12123 D62 -1.11998 -0.00002 0.00046 0.00037 0.00083 -1.11915 D63 -1.03030 0.00001 0.00014 0.00065 0.00079 -1.02951 D64 1.09244 0.00002 0.00002 0.00078 0.00080 1.09324 D65 3.13524 -0.00001 0.00028 0.00053 0.00080 3.13604 D66 3.09587 -0.00000 0.00010 0.00025 0.00034 3.09621 D67 -1.02227 0.00001 0.00002 0.00036 0.00039 -1.02189 D68 1.04006 -0.00001 0.00023 0.00018 0.00041 1.04047 D69 0.95296 -0.00002 0.00061 0.00030 0.00091 0.95387 D70 3.11800 -0.00000 0.00054 0.00042 0.00095 3.11895 D71 -1.10285 -0.00002 0.00074 0.00024 0.00098 -1.10187 D72 -1.06974 0.00001 -0.00008 0.00043 0.00035 -1.06940 D73 1.09530 0.00003 -0.00016 0.00054 0.00039 1.09568 D74 -3.12555 0.00001 0.00005 0.00037 0.00041 -3.12514 D75 1.11171 0.00001 -0.00306 -0.00079 -0.00385 1.10787 D76 -1.05012 -0.00001 -0.00309 -0.00088 -0.00397 -1.05409 D77 -3.07049 0.00001 -0.00309 -0.00079 -0.00388 -3.07437 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.130827 0.001800 NO RMS Displacement 0.032082 0.001200 NO Predicted change in Energy=-4.708993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.741255 -5.247495 0.957282 2 8 0 7.338203 -5.275919 2.200293 3 7 0 2.783733 -0.707835 1.179320 4 6 0 3.978663 -1.317505 1.247236 5 6 0 4.219981 -2.689655 1.060161 6 7 0 3.422385 -3.796339 0.806940 7 6 0 4.242462 -4.776052 0.750510 8 7 0 5.553361 -4.419492 0.934587 9 6 0 5.542124 -3.076805 1.145736 10 7 0 6.594701 -2.307960 1.398305 11 6 0 6.239203 -1.050663 1.557456 12 7 0 5.028470 -0.528670 1.497561 13 1 0 6.446863 -6.255261 0.708780 14 1 0 2.822514 0.250988 1.450594 15 6 0 1.481375 -1.351322 1.181727 16 1 0 3.969874 -5.796878 0.572291 17 1 0 7.031720 -0.355222 1.768023 18 1 0 7.422741 -4.877910 0.201985 19 1 0 7.700619 -4.416621 2.384327 20 6 0 0.418109 -0.422872 0.600461 21 6 0 0.615191 -0.101902 -0.882309 22 6 0 -0.493046 0.784472 -1.438771 23 8 0 -0.283264 1.127435 -2.782624 24 1 0 1.543528 -2.258857 0.602512 25 1 0 1.201311 -1.634719 2.194108 26 1 0 -0.548330 -0.899118 0.747836 27 1 0 0.389895 0.500772 1.177368 28 1 0 1.566986 0.392478 -1.042352 29 1 0 0.647536 -1.032280 -1.448498 30 1 0 -1.461758 0.302328 -1.312602 31 1 0 -0.529160 1.722040 -0.897954 32 1 0 -0.302244 0.343838 -3.314289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379214 0.000000 3 N 6.026591 6.530925 0.000000 4 C 4.812568 5.278624 1.343193 0.000000 5 C 3.593042 4.208559 2.450433 1.405712 0.000000 6 N 3.625377 4.411827 3.175752 2.578357 1.387455 7 C 2.551271 3.454758 4.343059 3.503980 2.109370 8 N 1.448170 2.349710 4.637579 3.492814 2.187695 9 C 2.487031 3.028876 3.636189 2.355812 1.380315 10 N 2.976045 3.163030 4.139062 2.801335 2.428852 11 C 4.269152 4.412916 3.492964 2.297278 2.647801 12 N 5.049044 5.325887 2.274252 1.336794 2.348367 13 H 1.078894 1.994545 6.664373 5.546474 4.218532 14 H 6.770023 7.176364 0.997213 1.959134 3.279136 15 C 6.549571 7.123368 1.452659 2.498376 3.050554 16 H 2.851419 3.777224 5.260587 4.529946 3.155219 17 H 4.967495 4.949147 4.303057 3.243203 3.722434 18 H 1.082353 2.039312 6.313882 5.062678 3.972732 19 H 1.909761 0.950583 6.275581 4.974983 4.104957 20 C 7.961563 8.602280 2.452031 3.727764 4.450153 21 C 8.209135 9.026172 3.052875 4.162403 4.843983 22 C 9.719095 10.549862 4.451816 5.623977 6.366070 23 O 10.196593 11.131899 5.335887 6.354646 7.043891 24 H 6.006179 6.725610 2.067967 2.689181 2.749261 25 H 6.728512 7.135812 2.095941 2.951419 3.392801 26 H 8.490601 9.135831 3.365324 4.573632 5.102976 27 H 8.569177 9.093707 2.681640 4.023713 4.986193 28 H 7.910808 8.715068 2.761700 3.739309 4.578044 29 H 7.790329 8.722796 3.402062 4.294734 4.669328 30 H 10.160823 10.995298 5.025365 6.226942 6.845738 31 H 10.240863 10.975699 4.603762 5.844754 6.771382 32 H 9.955912 10.971267 5.551737 6.472536 6.984870 6 7 8 9 10 6 N 0.000000 7 C 1.278885 0.000000 8 N 2.223887 1.370940 0.000000 9 C 2.264024 2.175491 1.359234 0.000000 10 N 3.553670 3.470467 2.399581 1.327717 0.000000 11 C 4.004557 4.303099 3.493902 2.181900 1.316246 12 N 3.705958 4.383623 3.966226 2.623093 2.372510 13 H 3.899153 2.655030 2.054113 3.333476 4.009798 14 H 4.141858 5.270436 5.434812 4.308530 4.558547 15 C 3.144216 4.420218 5.104491 4.412286 5.206550 16 H 2.087333 1.071518 2.129760 3.193681 4.443485 17 H 5.078609 5.325320 4.404368 3.164357 2.034912 18 H 4.187913 3.228844 2.059474 2.769723 2.953214 19 H 4.601759 3.841537 2.590844 2.826361 2.577158 20 C 4.522011 5.796409 6.515783 5.796224 6.506950 21 C 4.937891 6.137660 6.806484 6.102269 6.769227 22 C 6.430992 7.624789 8.323048 7.616588 8.237008 23 O 7.131645 8.235071 8.868611 8.187966 8.751486 24 H 2.436339 3.693564 4.566989 4.117390 5.113712 25 H 3.395586 4.604405 5.318054 4.692692 5.493197 26 H 4.915685 6.162979 7.046882 6.480299 7.309640 27 H 5.272416 6.547469 7.136479 6.272601 6.814500 28 H 4.940503 6.089846 6.553971 5.711862 6.207019 29 H 4.519603 5.636928 6.420236 5.904839 6.715684 30 H 6.719106 7.911036 8.749705 8.155754 8.892084 31 H 6.998135 8.228670 8.835933 8.004129 8.500771 32 H 6.928091 7.961796 8.662007 8.108591 8.764041 11 12 13 14 15 11 C 0.000000 12 N 1.319826 0.000000 13 H 5.277424 5.952130 0.000000 14 H 3.657798 2.340153 7.484482 0.000000 15 C 4.782102 3.654913 6.994882 2.106736 0.000000 16 H 5.352285 5.452592 2.522740 6.218081 5.130985 17 H 1.075202 2.028853 6.022833 4.264466 5.669417 18 H 4.229170 5.130978 1.762463 7.001908 6.978292 19 H 3.761532 4.800302 2.785670 6.815743 7.037138 20 C 5.932546 4.698021 8.388942 2.637797 1.526572 21 C 6.203396 5.032191 8.625763 3.230981 2.563507 22 C 7.593964 6.390112 10.115935 4.430121 3.914966 23 O 8.131605 7.019771 10.582472 5.322983 4.997426 24 H 4.941763 3.992428 6.326550 2.941831 1.078412 25 H 5.111439 4.044214 7.146427 2.595574 1.087964 26 H 6.837328 5.639150 8.810364 3.630316 2.124253 27 H 6.063483 4.762211 9.085726 2.460625 2.149790 28 H 5.538165 4.391075 8.430426 2.794843 2.827489 29 H 6.348452 5.303345 8.097257 3.844741 2.777617 30 H 8.329023 7.121140 10.470637 5.098320 4.197411 31 H 7.715418 6.456891 10.718387 4.348953 4.220531 32 H 8.274603 7.234063 10.260780 5.698845 5.125331 16 17 18 19 20 16 H 0.000000 17 H 6.357381 0.000000 18 H 3.592203 4.802091 0.000000 19 H 4.371160 4.161997 2.247803 0.000000 20 C 6.441720 6.716220 8.310897 8.495126 0.000000 21 C 6.767756 6.946961 8.386220 8.915773 1.529859 22 C 8.202207 8.258603 9.869871 10.430897 2.538967 23 O 8.791516 8.741604 10.215409 11.008012 3.786904 24 H 4.290182 5.924736 6.448644 6.763179 2.153465 25 H 5.255359 5.984341 7.293356 7.072212 2.149811 26 H 6.665811 7.667708 8.925621 9.115706 1.087443 27 H 7.269303 6.722755 8.907442 8.892929 1.089375 28 H 6.832940 6.190361 7.975915 8.514165 2.164151 29 H 6.150034 7.180683 7.963440 8.711504 2.149941 30 H 8.381871 9.058796 10.395344 10.949197 2.778422 31 H 8.884653 8.281869 10.392399 10.778952 2.782664 32 H 8.429999 8.950173 9.965251 10.917051 4.053642 21 22 23 24 25 21 C 0.000000 22 C 1.524302 0.000000 23 O 2.435095 1.402702 0.000000 24 H 2.778302 4.192413 5.124773 0.000000 25 H 3.486747 4.682002 5.882289 1.743513 0.000000 26 H 2.155621 2.760214 4.079378 2.499175 2.386221 27 H 2.157833 2.775654 4.065390 3.045797 2.500495 28 H 1.084408 2.134137 2.644265 3.120209 3.836394 29 H 1.089596 2.145136 2.703822 2.552241 3.733386 30 H 2.159229 1.089396 2.056846 4.388516 4.810519 31 H 2.153265 1.082969 1.991482 4.732333 4.880903 32 H 2.637213 1.936009 0.947129 5.051952 6.042995 26 27 28 29 30 26 H 0.000000 27 H 1.739096 0.000000 28 H 3.057377 2.514842 0.000000 29 H 2.504338 3.051524 1.743639 0.000000 30 H 2.554061 3.109333 3.042114 2.499753 0.000000 31 H 3.095070 2.577426 2.486447 3.045323 1.748501 32 H 4.255156 4.547380 2.942462 2.505385 2.313644 31 32 31 H 0.000000 32 H 2.790987 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.315288 -1.054740 -0.727020 2 8 0 5.172759 -0.403538 0.134902 3 7 0 -1.204986 0.863271 0.745259 4 6 0 0.075651 0.951868 0.349928 5 6 0 0.974423 -0.119612 0.207920 6 7 0 0.906308 -1.487762 0.428274 7 6 0 2.068929 -1.920536 0.117522 8 7 0 2.931273 -0.946385 -0.314759 9 6 0 2.233053 0.217856 -0.247313 10 7 0 2.686540 1.429459 -0.545977 11 6 0 1.756092 2.343502 -0.369069 12 7 0 0.515084 2.177873 0.048550 13 1 0 4.579186 -2.100861 -0.728217 14 1 0 -1.630508 1.754794 0.881469 15 6 0 -1.841975 -0.283955 1.368424 16 1 0 2.378580 -2.944927 0.171282 17 1 0 2.038312 3.357933 -0.586648 18 1 0 4.397556 -0.664439 -1.733194 19 1 0 5.024632 0.532676 0.062999 20 6 0 -3.359096 -0.209381 1.216091 21 6 0 -3.845618 -0.318021 -0.230271 22 6 0 -5.365948 -0.291606 -0.337014 23 8 0 -5.812238 -0.332471 -1.666198 24 1 0 -1.462807 -1.182138 0.907478 25 1 0 -1.585342 -0.331757 2.424605 26 1 0 -3.787592 -1.013899 1.809114 27 1 0 -3.721986 0.717450 1.658845 28 1 0 -3.442460 0.490452 -0.830084 29 1 0 -3.472466 -1.245052 -0.664542 30 1 0 -5.799413 -1.108717 0.238506 31 1 0 -5.753860 0.631565 0.075419 32 1 0 -5.550329 -1.152453 -2.061275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0867554 0.1887812 0.1761602 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1196.1921960099 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.58D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999885 0.015108 0.000609 0.000702 Ang= 1.73 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) = -809.388076977 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0013 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 0.000375416 -0.000241573 0.000154204 2 8 -0.000139658 -0.000106613 -0.000137562 3 7 -0.000106749 -0.000040734 0.000272934 4 6 0.000457368 0.000453737 -0.000006030 5 6 -0.000103825 -0.000371270 0.000062508 6 7 -0.000233247 0.000296845 -0.000164518 7 6 0.000664588 -0.000143913 0.000377613 8 7 -0.000475172 -0.000113758 -0.000515490 9 6 0.000092215 0.000370428 0.000151362 10 7 -0.000063836 0.000275535 0.000009254 11 6 0.000241434 -0.000331743 0.000044810 12 7 -0.000449827 -0.000191155 -0.000110616 13 1 0.000021597 -0.000004642 0.000106502 14 1 -0.000038324 -0.000002109 -0.000064187 15 6 -0.000018649 0.000089338 -0.000061788 16 1 -0.000097107 0.000008643 -0.000047466 17 1 0.000000494 -0.000002595 -0.000026167 18 1 -0.000074596 0.000053818 0.000004432 19 1 -0.000002735 0.000038535 -0.000006308 20 6 0.000054597 -0.000059110 -0.000200541 21 6 -0.000148600 0.000023816 0.000215183 22 6 0.000097320 0.000007940 -0.000183036 23 8 0.000016360 -0.000021539 0.000103474 24 1 -0.000022068 -0.000038371 0.000020237 25 1 0.000016251 0.000016635 -0.000034627 26 1 -0.000038365 0.000040563 0.000031205 27 1 -0.000018866 0.000010447 0.000049003 28 1 0.000040876 -0.000002904 -0.000037268 29 1 0.000031307 -0.000018136 -0.000038349 30 1 -0.000026666 -0.000000556 0.000023546 31 1 -0.000028943 0.000013050 0.000022423 32 1 -0.000022589 -0.000008608 -0.000014735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664588 RMS 0.000180275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372361 RMS 0.000079178 Search for a local minimum. Step number 26 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 DE= -7.11D-06 DEPred=-4.71D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 4.2426D+00 2.6472D-01 Trust test= 1.51D+00 RLast= 8.82D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00146 0.00251 0.00268 0.00319 Eigenvalues --- 0.00500 0.00838 0.01267 0.01357 0.01478 Eigenvalues --- 0.01845 0.02077 0.02203 0.02261 0.02383 Eigenvalues --- 0.02802 0.03350 0.03489 0.03607 0.04415 Eigenvalues --- 0.04720 0.04790 0.04856 0.05443 0.05731 Eigenvalues --- 0.05982 0.06508 0.07082 0.08207 0.08298 Eigenvalues --- 0.08541 0.09258 0.11744 0.12085 0.12207 Eigenvalues --- 0.12398 0.12762 0.13999 0.14929 0.15647 Eigenvalues --- 0.16058 0.16216 0.16904 0.17512 0.19779 Eigenvalues --- 0.21355 0.21936 0.22039 0.22217 0.22559 Eigenvalues --- 0.23121 0.23766 0.24947 0.25813 0.27065 Eigenvalues --- 0.27790 0.28497 0.28839 0.29346 0.30584 Eigenvalues --- 0.33647 0.33720 0.33736 0.33747 0.33782 Eigenvalues --- 0.33840 0.33902 0.33922 0.34035 0.34563 Eigenvalues --- 0.35322 0.37998 0.38143 0.38375 0.39044 Eigenvalues --- 0.39939 0.41073 0.41981 0.42912 0.45284 Eigenvalues --- 0.46575 0.49431 0.49814 0.49880 0.51552 Eigenvalues --- 0.59287 0.62228 0.63881 0.70214 0.79657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.54649956D-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: 0.95735 1.44159 -2.00000 0.84486 -0.26754 RFO-DIIS coefs: 0.02373 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02398298 RMS(Int)= 0.00009056 Iteration 2 RMS(Cart)= 0.00021311 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60634 -0.00019 0.00025 -0.00014 0.00012 2.60645 R2 2.73664 0.00030 -0.00076 0.00051 -0.00024 2.73640 R3 2.03881 -0.00003 0.00000 -0.00004 -0.00004 2.03877 R4 2.04535 -0.00003 -0.00006 -0.00007 -0.00014 2.04522 R5 1.79634 0.00003 -0.00019 0.00007 -0.00012 1.79622 R6 2.53827 0.00019 0.00039 0.00024 0.00062 2.53889 R7 1.88446 -0.00002 0.00019 0.00001 0.00020 1.88466 R8 2.74513 0.00004 0.00013 0.00002 0.00015 2.74528 R9 2.65641 0.00020 -0.00001 0.00043 0.00042 2.65683 R10 2.52617 -0.00037 -0.00011 -0.00054 -0.00065 2.52552 R11 2.62191 -0.00010 0.00020 -0.00019 0.00001 2.62192 R12 2.60842 0.00006 -0.00012 0.00001 -0.00011 2.60830 R13 2.41674 0.00031 -0.00037 0.00030 -0.00007 2.41667 R14 2.59070 -0.00033 0.00049 -0.00055 -0.00005 2.59065 R15 2.02488 0.00002 0.00001 0.00003 0.00004 2.02491 R16 2.56858 0.00035 -0.00018 0.00036 0.00019 2.56877 R17 2.50902 -0.00000 0.00010 0.00008 0.00018 2.50920 R18 2.48734 -0.00027 -0.00023 -0.00044 -0.00067 2.48667 R19 2.49411 0.00020 0.00010 0.00026 0.00035 2.49446 R20 2.03184 -0.00001 0.00007 -0.00001 0.00006 2.03190 R21 2.88480 0.00003 -0.00000 0.00010 0.00009 2.88489 R22 2.03790 0.00002 -0.00020 -0.00005 -0.00026 2.03765 R23 2.05595 -0.00004 0.00009 -0.00001 0.00008 2.05604 R24 2.89101 -0.00010 0.00014 -0.00031 -0.00017 2.89084 R25 2.05497 0.00002 0.00000 0.00007 0.00008 2.05505 R26 2.05862 0.00004 -0.00008 0.00008 -0.00001 2.05861 R27 2.88051 -0.00001 0.00000 -0.00007 -0.00007 2.88045 R28 2.04923 0.00004 -0.00015 0.00008 -0.00007 2.04917 R29 2.05904 0.00004 -0.00006 0.00009 0.00003 2.05907 R30 2.65072 -0.00009 0.00013 -0.00014 -0.00000 2.65072 R31 2.05866 0.00003 -0.00006 0.00007 0.00000 2.05866 R32 2.04651 0.00002 -0.00007 0.00005 -0.00003 2.04649 R33 1.78981 0.00002 -0.00008 0.00001 -0.00007 1.78975 A1 1.96160 -0.00002 0.00018 -0.00002 0.00016 1.96176 A2 1.88224 -0.00009 -0.00012 -0.00023 -0.00035 1.88189 A3 1.94275 0.00008 -0.00009 0.00029 0.00020 1.94295 A4 1.88245 0.00006 0.00019 0.00016 0.00035 1.88280 A5 1.88631 -0.00008 0.00001 -0.00047 -0.00046 1.88585 A6 1.90713 0.00005 -0.00017 0.00028 0.00010 1.90723 A7 1.89744 -0.00003 -0.00013 0.00013 -0.00000 1.89744 A8 1.96933 -0.00002 -0.00114 0.00003 -0.00115 1.96819 A9 2.20984 0.00015 -0.00000 0.00100 0.00096 2.21080 A10 2.04917 -0.00010 -0.00119 -0.00042 -0.00165 2.04752 A11 2.20068 -0.00001 0.00037 -0.00007 0.00030 2.20098 A12 2.02668 0.00004 -0.00030 0.00007 -0.00023 2.02646 A13 2.05569 -0.00003 -0.00008 -0.00001 -0.00009 2.05560 A14 2.35208 0.00001 0.00009 0.00009 0.00018 2.35227 A15 2.01525 -0.00006 0.00012 -0.00018 -0.00006 2.01519 A16 1.91583 0.00005 -0.00021 0.00009 -0.00012 1.91571 A17 1.82396 -0.00005 0.00026 -0.00016 0.00010 1.82406 A18 1.99105 0.00008 -0.00019 0.00021 0.00002 1.99107 A19 2.18222 -0.00014 0.00059 -0.00040 0.00019 2.18241 A20 2.10990 0.00006 -0.00040 0.00019 -0.00021 2.10969 A21 2.26237 -0.00006 -0.00030 -0.00010 -0.00040 2.26197 A22 2.17626 0.00007 0.00029 0.00009 0.00038 2.17664 A23 1.84405 -0.00001 -0.00005 -0.00008 -0.00013 1.84392 A24 1.84975 -0.00007 0.00019 -0.00009 0.00011 1.84986 A25 2.22526 0.00001 -0.00008 0.00004 -0.00005 2.22522 A26 2.20809 0.00006 -0.00011 0.00005 -0.00006 2.20802 A27 1.94124 -0.00001 -0.00002 0.00005 0.00003 1.94126 A28 2.23962 0.00002 0.00008 -0.00005 0.00003 2.23965 A29 2.02911 -0.00001 0.00012 0.00015 0.00027 2.02938 A30 2.01444 -0.00001 -0.00020 -0.00010 -0.00030 2.01415 A31 2.08923 0.00007 -0.00002 0.00015 0.00013 2.08936 A32 1.93307 0.00001 0.00044 0.00015 0.00059 1.93366 A33 1.89676 0.00003 -0.00030 -0.00005 -0.00035 1.89641 A34 1.92593 -0.00002 -0.00027 -0.00028 -0.00055 1.92538 A35 1.92565 -0.00002 0.00007 0.00011 0.00018 1.92583 A36 1.91075 0.00002 -0.00030 0.00001 -0.00029 1.91046 A37 1.87068 -0.00001 0.00035 0.00006 0.00042 1.87110 A38 1.98988 -0.00003 0.00006 -0.00017 -0.00011 1.98977 A39 1.87658 0.00003 -0.00019 0.00033 0.00014 1.87672 A40 1.90928 -0.00001 0.00016 -0.00016 -0.00000 1.90928 A41 1.91529 0.00001 -0.00006 0.00023 0.00018 1.91547 A42 1.91636 0.00004 -0.00020 0.00005 -0.00015 1.91621 A43 1.85098 -0.00003 0.00024 -0.00029 -0.00004 1.85094 A44 1.96293 0.00010 -0.00032 0.00036 0.00004 1.96298 A45 1.93025 -0.00001 -0.00024 -0.00015 -0.00039 1.92986 A46 1.90532 -0.00002 -0.00001 0.00006 0.00005 1.90536 A47 1.89563 -0.00003 0.00022 0.00002 0.00024 1.89587 A48 1.90542 -0.00003 0.00007 -0.00007 -0.00000 1.90541 A49 1.86140 -0.00000 0.00031 -0.00025 0.00007 1.86147 A50 1.96404 -0.00001 0.00014 0.00002 0.00016 1.96420 A51 1.92502 0.00000 0.00002 0.00000 0.00003 1.92505 A52 1.92342 0.00000 -0.00000 -0.00002 -0.00003 1.92340 A53 1.93067 0.00001 -0.00013 0.00007 -0.00006 1.93061 A54 1.84600 0.00001 -0.00016 0.00009 -0.00007 1.84593 A55 1.87095 -0.00002 0.00013 -0.00017 -0.00004 1.87091 A56 1.90976 0.00001 -0.00007 0.00002 -0.00005 1.90971 D1 -1.19265 0.00003 -0.00253 -0.00034 -0.00287 -1.19552 D2 3.01791 0.00002 -0.00280 -0.00038 -0.00317 3.01474 D3 0.92613 -0.00003 -0.00246 -0.00074 -0.00320 0.92292 D4 -1.98493 0.00008 0.00619 0.00304 0.00923 -1.97570 D5 1.11759 0.00000 0.00387 -0.00022 0.00365 1.12124 D6 0.08758 0.00000 0.00627 0.00285 0.00912 0.09669 D7 -3.09309 -0.00008 0.00395 -0.00041 0.00355 -3.08955 D8 2.14753 0.00005 0.00618 0.00301 0.00919 2.15672 D9 -1.03314 -0.00003 0.00386 -0.00024 0.00361 -1.02952 D10 3.02237 0.00004 -0.00110 0.00256 0.00147 3.02384 D11 -0.13736 0.00004 -0.00166 0.00211 0.00046 -0.13690 D12 0.24289 -0.00002 0.00695 0.00072 0.00767 0.25056 D13 -2.91684 -0.00002 0.00639 0.00027 0.00666 -2.91018 D14 -2.78579 0.00006 0.01015 0.01115 0.02131 -2.76448 D15 -0.66775 0.00006 0.01032 0.01135 0.02168 -0.64608 D16 1.37872 0.00006 0.01042 0.01123 0.02166 1.40038 D17 0.73241 -0.00001 0.01850 0.00914 0.02764 0.76005 D18 2.85045 -0.00001 0.01867 0.00934 0.02800 2.87846 D19 -1.38626 -0.00002 0.01876 0.00922 0.02798 -1.35827 D20 -0.03520 0.00003 -0.00098 0.00001 -0.00097 -0.03616 D21 3.11351 -0.00001 -0.00051 -0.00059 -0.00110 3.11240 D22 3.12481 0.00003 -0.00041 0.00047 0.00006 3.12486 D23 -0.00968 -0.00001 0.00006 -0.00014 -0.00008 -0.00975 D24 -3.12215 -0.00000 0.00064 0.00008 0.00072 -3.12143 D25 0.00287 -0.00000 0.00014 -0.00034 -0.00020 0.00267 D26 -3.13339 0.00002 0.00028 0.00023 0.00051 -3.13288 D27 0.00138 0.00006 -0.00017 0.00082 0.00064 0.00202 D28 -3.13913 0.00001 0.00003 0.00037 0.00039 -3.13874 D29 0.01557 0.00001 -0.00001 0.00044 0.00043 0.01600 D30 0.00783 -0.00001 0.00038 -0.00009 0.00029 0.00812 D31 -3.12065 -0.00002 0.00034 -0.00002 0.00032 -3.12033 D32 -0.01048 -0.00008 -0.00011 -0.00127 -0.00138 -0.01186 D33 3.13660 -0.00000 0.00004 0.00012 0.00016 3.13676 D34 3.12384 0.00001 -0.00163 -0.00153 -0.00315 3.12068 D35 0.01561 0.00008 0.00034 0.00125 0.00159 0.01720 D36 -0.02299 -0.00007 -0.00176 -0.00286 -0.00462 -0.02761 D37 -3.13122 -0.00000 0.00021 -0.00008 0.00013 -3.13109 D38 -3.12365 0.00003 0.00144 0.00198 0.00342 -3.12023 D39 0.00501 0.00004 0.00148 0.00191 0.00339 0.00839 D40 -0.01331 -0.00003 -0.00042 -0.00063 -0.00105 -0.01436 D41 3.11534 -0.00003 -0.00038 -0.00070 -0.00108 3.11426 D42 -0.01223 0.00000 -0.00022 -0.00021 -0.00043 -0.01266 D43 -3.13814 -0.00000 -0.00027 -0.00012 -0.00039 -3.13853 D44 0.00378 -0.00002 0.00046 -0.00036 0.00010 0.00388 D45 3.13995 0.00002 -0.00013 0.00039 0.00026 3.14021 D46 0.00029 0.00002 -0.00045 0.00065 0.00020 0.00049 D47 -3.13592 -0.00002 0.00014 -0.00010 0.00004 -3.13588 D48 1.14315 0.00002 -0.00021 0.00038 0.00016 1.14332 D49 -3.01260 0.00003 -0.00038 0.00080 0.00042 -3.01218 D50 -1.00994 0.00001 -0.00012 0.00055 0.00044 -1.00950 D51 -0.95776 -0.00001 -0.00017 0.00027 0.00010 -0.95766 D52 1.16967 0.00000 -0.00034 0.00069 0.00035 1.17003 D53 -3.11086 -0.00002 -0.00007 0.00045 0.00038 -3.11048 D54 -3.01244 0.00001 -0.00046 0.00012 -0.00034 -3.01278 D55 -0.88501 0.00002 -0.00063 0.00054 -0.00009 -0.88509 D56 1.11765 -0.00001 -0.00036 0.00030 -0.00006 1.11759 D57 3.10442 0.00001 -0.00006 0.00102 0.00096 3.10538 D58 -1.05601 0.00003 -0.00017 0.00118 0.00102 -1.05499 D59 0.98679 0.00000 0.00007 0.00083 0.00090 0.98769 D60 0.99848 -0.00001 0.00019 0.00054 0.00073 0.99920 D61 3.12123 0.00000 0.00008 0.00071 0.00078 3.12201 D62 -1.11915 -0.00002 0.00032 0.00035 0.00067 -1.11849 D63 -1.02951 0.00000 0.00004 0.00072 0.00076 -1.02875 D64 1.09324 0.00001 -0.00007 0.00089 0.00082 1.09406 D65 3.13604 -0.00001 0.00017 0.00054 0.00071 3.13675 D66 3.09621 0.00000 0.00007 0.00035 0.00042 3.09664 D67 -1.02189 0.00001 0.00002 0.00046 0.00048 -1.02141 D68 1.04047 -0.00001 0.00019 0.00024 0.00043 1.04090 D69 0.95387 -0.00002 0.00043 0.00029 0.00072 0.95459 D70 3.11895 -0.00001 0.00037 0.00040 0.00078 3.11973 D71 -1.10187 -0.00003 0.00055 0.00018 0.00072 -1.10114 D72 -1.06940 0.00002 -0.00010 0.00061 0.00051 -1.06889 D73 1.09568 0.00003 -0.00016 0.00072 0.00056 1.09625 D74 -3.12514 0.00001 0.00002 0.00050 0.00051 -3.12463 D75 1.10787 0.00001 -0.00215 0.00002 -0.00213 1.10573 D76 -1.05409 0.00001 -0.00218 -0.00006 -0.00224 -1.05633 D77 -3.07437 0.00002 -0.00218 0.00006 -0.00212 -3.07649 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.098227 0.001800 NO RMS Displacement 0.024040 0.001200 NO Predicted change in Energy=-3.000716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.732257 -5.240666 0.932166 2 8 0 7.325053 -5.287054 2.176691 3 7 0 2.781873 -0.696532 1.203426 4 6 0 3.976076 -1.309136 1.263833 5 6 0 4.215182 -2.679892 1.062581 6 7 0 3.415773 -3.783071 0.799934 7 6 0 4.234381 -4.763284 0.732751 8 7 0 5.546207 -4.410084 0.916497 9 6 0 5.536944 -3.069533 1.141500 10 7 0 6.591030 -2.304549 1.399926 11 6 0 6.237573 -1.048783 1.572219 12 7 0 5.027264 -0.524535 1.519770 13 1 0 6.437061 -6.244535 0.669355 14 1 0 2.824043 0.259768 1.483341 15 6 0 1.477467 -1.336017 1.209571 16 1 0 3.960305 -5.782018 0.544977 17 1 0 7.031240 -0.356245 1.788116 18 1 0 7.416685 -4.862106 0.184112 19 1 0 7.690815 -4.431824 2.372358 20 6 0 0.419243 -0.414248 0.608677 21 6 0 0.624016 -0.117616 -0.878020 22 6 0 -0.478524 0.763636 -1.453510 23 8 0 -0.261989 1.084076 -2.801841 24 1 0 1.540086 -2.252748 0.645334 25 1 0 1.191968 -1.602057 2.225186 26 1 0 -0.549221 -0.885407 0.759371 27 1 0 0.391013 0.518667 1.170458 28 1 0 1.578340 0.370743 -1.041219 29 1 0 0.655619 -1.056981 -1.429243 30 1 0 -1.449572 0.287202 -1.323641 31 1 0 -0.513396 1.709970 -0.928128 32 1 0 -0.279813 0.291858 -3.320548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379276 0.000000 3 N 6.027293 6.531509 0.000000 4 C 4.812843 5.279468 1.343522 0.000000 5 C 3.593081 4.208305 2.451108 1.405933 0.000000 6 N 3.625069 4.409069 3.176690 2.578662 1.387459 7 C 2.550891 3.451311 4.343936 3.504270 2.109426 8 N 1.448042 2.349778 4.638355 3.493112 2.187814 9 C 2.487249 3.030899 3.636672 2.355902 1.380254 10 N 2.976496 3.168199 4.139324 2.801313 2.428855 11 C 4.269222 4.417118 3.493129 2.297227 2.647699 12 N 5.049175 5.328505 2.274079 1.336450 2.348204 13 H 1.078871 1.994332 6.665280 5.546892 4.218773 14 H 6.769985 7.176842 0.997317 1.958781 3.279315 15 C 6.552561 7.123221 1.452740 2.499343 3.053308 16 H 2.850736 3.772136 5.261599 4.530306 3.155322 17 H 4.967857 4.954815 4.302880 3.242977 3.722354 18 H 1.082282 2.039448 6.314466 5.062330 3.972831 19 H 1.909768 0.950518 6.278258 4.977881 4.106678 20 C 7.953181 8.596110 2.452638 3.725737 4.443909 21 C 8.175146 8.997680 3.053508 4.152537 4.819509 22 C 9.681862 10.520695 4.452145 5.614606 6.341883 23 O 10.142221 11.087844 5.336462 6.341795 7.010441 24 H 5.997380 6.709539 2.067682 2.684584 2.740928 25 H 6.753234 7.155157 2.095654 2.959943 3.413678 26 H 8.486345 9.131675 3.365865 4.573001 5.100162 27 H 8.569602 9.099440 2.682165 4.025203 4.986652 28 H 7.870516 8.682760 2.761522 3.726177 4.548108 29 H 7.746289 8.682029 3.403209 4.282719 4.638267 30 H 10.128589 10.968988 5.025826 6.219403 6.825478 31 H 10.211342 10.956255 4.603648 5.837384 6.752279 32 H 9.892599 10.916862 5.551323 6.456960 6.946086 6 7 8 9 10 6 N 0.000000 7 C 1.278847 0.000000 8 N 2.223844 1.370913 0.000000 9 C 2.263883 2.175439 1.359334 0.000000 10 N 3.553628 3.470489 2.399716 1.327811 0.000000 11 C 4.004411 4.302906 3.493752 2.181704 1.315889 12 N 3.705823 4.383498 3.966199 2.622952 2.372378 13 H 3.899235 2.655169 2.054242 3.333732 4.010103 14 H 4.142673 5.271004 5.434980 4.308240 4.557727 15 C 3.148477 4.424262 5.107879 4.414642 5.207957 16 H 2.087416 1.071539 2.129628 3.193619 4.443472 17 H 5.078508 5.325242 4.404390 3.164327 2.034789 18 H 4.189373 3.230763 2.058980 2.768273 2.949747 19 H 4.601020 3.839937 2.592170 2.830196 2.584657 20 C 4.512731 5.786604 6.507474 5.790104 6.503097 21 C 4.903570 6.100127 6.773001 6.076935 6.751072 22 C 6.396570 7.585384 8.287442 7.590331 8.217935 23 O 7.084338 8.179383 8.817425 8.150462 8.723617 24 H 2.425694 3.683702 4.558140 4.109524 5.107262 25 H 3.425416 4.634327 5.343882 4.712396 5.506761 26 H 4.911139 6.158042 7.042889 6.477486 7.308041 27 H 5.271757 6.546914 7.136744 6.273486 6.816408 28 H 4.901039 6.046467 6.514057 5.680696 6.184128 29 H 4.474288 5.587347 6.376806 5.872514 6.692513 30 H 6.689416 7.876768 8.719154 8.133634 8.876163 31 H 6.971232 8.197739 8.807752 7.983334 8.485816 32 H 6.873193 7.896939 8.602519 8.064954 8.731134 11 12 13 14 15 11 C 0.000000 12 N 1.320013 0.000000 13 H 5.277385 5.952238 0.000000 14 H 3.656829 2.338941 7.484813 0.000000 15 C 4.782533 3.654557 6.998782 2.105883 0.000000 16 H 5.352073 5.452499 2.522640 6.218906 5.135474 17 H 1.075234 2.028854 6.023008 4.262965 5.669132 18 H 4.225941 5.129117 1.762451 7.000996 6.982777 19 H 3.767904 4.805031 2.785326 6.818128 7.038593 20 C 5.931611 4.698522 8.379144 2.646204 1.526620 21 C 6.195383 5.030265 8.586326 3.249394 2.563380 22 C 7.585899 6.388543 10.072057 4.448137 3.914900 23 O 8.119470 7.017132 10.518318 5.344704 4.997398 24 H 4.937107 3.988956 6.317856 2.943388 1.078276 25 H 5.117676 4.045758 7.175250 2.584646 1.088008 26 H 6.837250 5.639647 8.805481 3.635171 2.124428 27 H 6.066348 4.764989 9.085522 2.466690 2.149829 28 H 5.527528 4.388082 8.384220 2.817356 2.826528 29 H 6.337749 5.300138 8.046111 3.862517 2.777884 30 H 8.322443 7.119923 10.432382 5.113089 4.197566 31 H 7.709607 6.456325 10.683396 4.365405 4.220347 32 H 8.259105 7.229125 10.186273 5.719467 5.124450 16 17 18 19 20 16 H 0.000000 17 H 6.357283 0.000000 18 H 3.594861 4.798352 0.000000 19 H 4.367957 4.169739 2.246934 0.000000 20 C 6.430873 6.716617 8.302282 8.492776 0.000000 21 C 6.726157 6.943899 8.353362 8.894774 1.529768 22 C 8.157373 8.255836 9.831841 10.410004 2.538899 23 O 8.727669 8.736900 10.160464 10.974725 3.786910 24 H 4.280570 5.920763 6.446386 6.749997 2.153535 25 H 5.287614 5.986666 7.317171 7.089729 2.149674 26 H 6.660224 7.668227 8.921923 9.114659 1.087484 27 H 7.268405 6.726038 8.904250 8.901632 1.089370 28 H 6.785738 6.186095 7.935390 8.489966 2.163764 29 H 6.094626 7.175721 7.924261 8.679616 2.149906 30 H 8.342298 9.056557 10.363359 10.930521 2.778193 31 H 8.849515 8.280625 10.359317 10.766797 2.782784 32 H 8.355409 8.942594 9.903639 10.874432 4.052909 21 22 23 24 25 21 C 0.000000 22 C 1.524267 0.000000 23 O 2.435191 1.402700 0.000000 24 H 2.778234 4.192673 5.124928 0.000000 25 H 3.486549 4.681864 5.882203 1.743708 0.000000 26 H 2.155699 2.760648 4.079656 2.499566 2.386199 27 H 2.157640 2.775124 4.065128 3.045795 2.500291 28 H 1.084372 2.134254 2.644890 3.119075 3.835444 29 H 1.089611 2.145114 2.703730 2.552648 3.733582 30 H 2.159219 1.089399 2.056803 4.389335 4.810531 31 H 2.153204 1.082955 1.991419 4.732410 4.880695 32 H 2.636384 1.935948 0.947092 5.051265 6.042204 26 27 28 29 30 26 H 0.000000 27 H 1.739097 0.000000 28 H 3.057213 2.514587 0.000000 29 H 2.504218 3.051415 1.743667 0.000000 30 H 2.554326 3.108353 3.042202 2.499962 0.000000 31 H 3.095952 2.577057 2.486298 3.045280 1.748464 32 H 4.254912 4.546492 2.941818 2.504283 2.314303 31 32 31 H 0.000000 32 H 2.790928 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.297419 -1.083330 -0.716146 2 8 0 5.162224 -0.428369 0.135641 3 7 0 -1.203871 0.899429 0.744243 4 6 0 0.075973 0.971725 0.341968 5 6 0 0.966846 -0.108507 0.215109 6 7 0 0.890785 -1.471937 0.460696 7 6 0 2.049036 -1.918107 0.152743 8 7 0 2.915307 -0.958144 -0.302720 9 6 0 2.225285 0.211960 -0.252581 10 7 0 2.685480 1.414937 -0.575305 11 6 0 1.762356 2.338123 -0.410576 12 7 0 0.522167 2.188600 0.016049 13 1 0 4.552964 -2.131435 -0.704438 14 1 0 -1.621853 1.796869 0.864794 15 6 0 -1.845311 -0.227994 1.398403 16 1 0 2.352261 -2.943398 0.223642 17 1 0 2.050024 3.346588 -0.648002 18 1 0 4.380425 -0.706611 -1.727346 19 1 0 5.023618 0.508095 0.050153 20 6 0 -3.360643 -0.165259 1.224040 21 6 0 -3.827695 -0.326307 -0.223757 22 6 0 -5.346515 -0.308818 -0.351305 23 8 0 -5.775271 -0.398431 -1.683861 24 1 0 -1.456601 -1.139846 0.974010 25 1 0 -1.602547 -0.237516 2.458939 26 1 0 -3.793910 -0.950276 1.839386 27 1 0 -3.732771 0.774993 1.629224 28 1 0 -3.418796 0.462047 -0.845979 29 1 0 -3.446106 -1.266736 -0.620287 30 1 0 -5.785222 -1.106350 0.247250 31 1 0 -5.742487 0.627129 0.022862 32 1 0 -5.504207 -1.230260 -2.046584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0732684 0.1898680 0.1771789 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1196.6640229805 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.59D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999933 0.011516 0.000488 0.000495 Ang= 1.32 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) = -809.388080442 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0013 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 0.000395572 -0.000218453 0.000157189 2 8 -0.000099292 -0.000098087 -0.000154054 3 7 -0.000033633 -0.000038727 0.000400488 4 6 0.000156365 0.000298331 -0.000105941 5 6 -0.000075675 -0.000340188 0.000055823 6 7 -0.000295913 0.000324895 -0.000051087 7 6 0.000759023 -0.000190384 0.000168630 8 7 -0.000602064 -0.000118858 -0.000368620 9 6 0.000152876 0.000377925 0.000147997 10 7 -0.000039720 0.000006758 -0.000028305 11 6 0.000167005 -0.000016384 0.000048350 12 7 -0.000262859 -0.000114929 -0.000071763 13 1 -0.000027151 0.000004650 0.000080884 14 1 -0.000029026 -0.000022044 -0.000111206 15 6 0.000043335 0.000095662 -0.000119591 16 1 -0.000122514 0.000028857 -0.000027464 17 1 -0.000001349 -0.000034516 -0.000018916 18 1 -0.000037165 0.000035374 0.000002432 19 1 0.000010414 0.000066843 0.000025635 20 6 0.000013703 -0.000048961 -0.000182982 21 6 -0.000123729 0.000003806 0.000198401 22 6 0.000079040 0.000017409 -0.000164567 23 8 0.000036203 0.000009613 0.000108927 24 1 -0.000019095 -0.000041569 0.000003919 25 1 0.000027333 0.000005335 -0.000016753 26 1 -0.000041418 0.000035598 0.000029472 27 1 -0.000010079 0.000016451 0.000049416 28 1 0.000047032 0.000010502 -0.000031193 29 1 0.000022963 -0.000024058 -0.000036600 30 1 -0.000030134 -0.000008803 0.000019348 31 1 -0.000030085 0.000022454 0.000030906 32 1 -0.000029964 -0.000044503 -0.000038776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759023 RMS 0.000163795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355313 RMS 0.000067325 Search for a local minimum. Step number 27 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 DE= -3.47D-06 DEPred=-3.00D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 4.2426D+00 1.9556D-01 Trust test= 1.15D+00 RLast= 6.52D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00149 0.00250 0.00269 0.00319 Eigenvalues --- 0.00528 0.00832 0.01125 0.01343 0.01451 Eigenvalues --- 0.01848 0.02078 0.02203 0.02266 0.02384 Eigenvalues --- 0.02804 0.03354 0.03489 0.03609 0.04413 Eigenvalues --- 0.04717 0.04785 0.04833 0.05444 0.05725 Eigenvalues --- 0.05974 0.06416 0.07082 0.08177 0.08288 Eigenvalues --- 0.08540 0.09270 0.11742 0.12055 0.12206 Eigenvalues --- 0.12396 0.12773 0.13999 0.14950 0.15631 Eigenvalues --- 0.16056 0.16417 0.16868 0.17418 0.19708 Eigenvalues --- 0.21797 0.21938 0.22022 0.22245 0.22313 Eigenvalues --- 0.23324 0.23759 0.24954 0.25848 0.27230 Eigenvalues --- 0.27748 0.28606 0.28742 0.29235 0.30297 Eigenvalues --- 0.33659 0.33724 0.33745 0.33766 0.33805 Eigenvalues --- 0.33847 0.33899 0.33936 0.34017 0.34519 Eigenvalues --- 0.35447 0.37896 0.38185 0.38377 0.39108 Eigenvalues --- 0.39896 0.40811 0.41608 0.42550 0.44673 Eigenvalues --- 0.47036 0.49485 0.49865 0.49939 0.51821 Eigenvalues --- 0.56292 0.62270 0.64774 0.70143 0.75591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.41897613D-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: 2.20007 -2.00000 0.03041 1.31054 -0.63698 RFO-DIIS coefs: 0.09596 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01650428 RMS(Int)= 0.00004045 Iteration 2 RMS(Cart)= 0.00010477 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60645 -0.00015 -0.00012 -0.00011 -0.00023 2.60622 R2 2.73640 0.00032 0.00038 0.00011 0.00049 2.73689 R3 2.03877 -0.00002 -0.00003 -0.00004 -0.00006 2.03871 R4 2.04522 -0.00001 -0.00004 -0.00010 -0.00014 2.04507 R5 1.79622 0.00007 0.00007 -0.00007 -0.00000 1.79622 R6 2.53889 0.00006 -0.00015 0.00022 0.00007 2.53896 R7 1.88466 -0.00005 -0.00009 0.00006 -0.00003 1.88462 R8 2.74528 -0.00001 -0.00006 0.00005 -0.00001 2.74527 R9 2.65683 0.00015 0.00023 0.00042 0.00065 2.65748 R10 2.52552 -0.00017 -0.00017 -0.00053 -0.00070 2.52482 R11 2.62192 -0.00010 -0.00014 -0.00010 -0.00024 2.62168 R12 2.60830 0.00006 0.00001 -0.00011 -0.00010 2.60820 R13 2.41667 0.00036 0.00026 0.00014 0.00040 2.41707 R14 2.59065 -0.00034 -0.00037 -0.00033 -0.00070 2.58995 R15 2.02491 0.00001 0.00002 0.00002 0.00004 2.02495 R16 2.56877 0.00030 0.00030 0.00029 0.00059 2.56936 R17 2.50920 -0.00004 -0.00000 0.00013 0.00013 2.50933 R18 2.48667 -0.00003 -0.00006 -0.00048 -0.00054 2.48613 R19 2.49446 0.00015 0.00010 0.00037 0.00047 2.49493 R20 2.03190 -0.00003 -0.00003 0.00003 -0.00001 2.03189 R21 2.88489 0.00005 0.00005 0.00014 0.00019 2.88508 R22 2.03765 0.00003 0.00007 -0.00011 -0.00004 2.03761 R23 2.05604 -0.00002 -0.00005 -0.00005 -0.00010 2.05594 R24 2.89084 -0.00009 -0.00014 -0.00021 -0.00035 2.89049 R25 2.05505 0.00003 0.00002 0.00007 0.00009 2.05514 R26 2.05861 0.00004 0.00006 0.00001 0.00007 2.05868 R27 2.88045 -0.00000 -0.00001 -0.00005 -0.00006 2.88039 R28 2.04917 0.00005 0.00008 0.00001 0.00009 2.04925 R29 2.05907 0.00004 0.00005 0.00004 0.00009 2.05916 R30 2.65072 -0.00007 -0.00010 -0.00006 -0.00016 2.65056 R31 2.05866 0.00003 0.00004 0.00003 0.00007 2.05874 R32 2.04649 0.00004 0.00005 0.00000 0.00005 2.04654 R33 1.78975 0.00006 0.00004 -0.00003 0.00001 1.78976 A1 1.96176 0.00001 0.00013 -0.00011 0.00002 1.96178 A2 1.88189 -0.00005 -0.00032 -0.00008 -0.00040 1.88149 A3 1.94295 0.00004 0.00026 0.00021 0.00047 1.94343 A4 1.88280 -0.00001 -0.00005 0.00009 0.00005 1.88285 A5 1.88585 -0.00004 -0.00029 -0.00034 -0.00062 1.88523 A6 1.90723 0.00005 0.00026 0.00024 0.00050 1.90773 A7 1.89744 0.00001 0.00015 -0.00004 0.00011 1.89755 A8 1.96819 -0.00000 0.00056 -0.00012 0.00047 1.96865 A9 2.21080 0.00009 0.00047 0.00134 0.00183 2.21263 A10 2.04752 -0.00005 0.00050 -0.00050 0.00003 2.04754 A11 2.20098 0.00000 -0.00021 0.00015 -0.00007 2.20091 A12 2.02646 0.00002 0.00018 -0.00009 0.00010 2.02655 A13 2.05560 -0.00003 0.00003 -0.00006 -0.00003 2.05557 A14 2.35227 -0.00002 -0.00005 0.00007 0.00002 2.35229 A15 2.01519 -0.00004 -0.00009 -0.00013 -0.00022 2.01497 A16 1.91571 0.00006 0.00014 0.00006 0.00020 1.91592 A17 1.82406 -0.00006 -0.00012 -0.00003 -0.00015 1.82391 A18 1.99107 0.00006 0.00010 0.00003 0.00013 1.99120 A19 2.18241 -0.00016 -0.00040 -0.00017 -0.00058 2.18183 A20 2.10969 0.00010 0.00030 0.00013 0.00044 2.11012 A21 2.26197 -0.00003 -0.00015 -0.00034 -0.00049 2.26148 A22 2.17664 0.00001 0.00008 0.00019 0.00027 2.17691 A23 1.84392 0.00002 0.00002 0.00000 0.00003 1.84395 A24 1.84986 -0.00007 -0.00015 -0.00008 -0.00023 1.84963 A25 2.22522 0.00004 0.00002 0.00010 0.00012 2.22534 A26 2.20802 0.00003 0.00013 -0.00002 0.00011 2.20813 A27 1.94126 -0.00001 0.00005 -0.00004 0.00000 1.94127 A28 2.23965 -0.00003 -0.00004 0.00000 -0.00004 2.23962 A29 2.02938 -0.00001 0.00001 0.00014 0.00014 2.02952 A30 2.01415 0.00004 0.00003 -0.00014 -0.00010 2.01404 A31 2.08936 0.00006 0.00003 0.00013 0.00016 2.08952 A32 1.93366 0.00003 -0.00002 0.00059 0.00057 1.93423 A33 1.89641 0.00002 0.00020 -0.00011 0.00009 1.89650 A34 1.92538 -0.00004 -0.00013 -0.00066 -0.00080 1.92458 A35 1.92583 -0.00002 -0.00003 0.00006 0.00003 1.92587 A36 1.91046 0.00002 0.00009 -0.00011 -0.00003 1.91043 A37 1.87110 -0.00001 -0.00012 0.00022 0.00011 1.87121 A38 1.98977 -0.00007 -0.00008 -0.00016 -0.00024 1.98952 A39 1.87672 0.00004 0.00016 0.00018 0.00034 1.87706 A40 1.90928 -0.00001 -0.00013 -0.00008 -0.00021 1.90907 A41 1.91547 0.00002 0.00008 0.00015 0.00022 1.91569 A42 1.91621 0.00005 0.00014 -0.00000 0.00014 1.91635 A43 1.85094 -0.00003 -0.00017 -0.00007 -0.00024 1.85070 A44 1.96298 0.00010 0.00027 0.00024 0.00050 1.96348 A45 1.92986 -0.00002 0.00006 -0.00021 -0.00015 1.92971 A46 1.90536 -0.00002 0.00001 0.00004 0.00005 1.90542 A47 1.89587 -0.00004 -0.00012 0.00002 -0.00009 1.89578 A48 1.90541 -0.00003 -0.00006 -0.00004 -0.00010 1.90532 A49 1.86147 0.00000 -0.00019 -0.00006 -0.00026 1.86121 A50 1.96420 -0.00003 -0.00006 0.00005 -0.00001 1.96418 A51 1.92505 0.00001 -0.00000 0.00002 0.00002 1.92507 A52 1.92340 0.00001 0.00002 -0.00000 0.00002 1.92342 A53 1.93061 0.00001 0.00006 0.00001 0.00007 1.93068 A54 1.84593 0.00002 0.00009 0.00001 0.00011 1.84604 A55 1.87091 -0.00002 -0.00010 -0.00010 -0.00020 1.87071 A56 1.90971 0.00001 0.00002 -0.00000 0.00001 1.90972 D1 -1.19552 0.00001 0.00135 -0.00254 -0.00119 -1.19671 D2 3.01474 0.00004 0.00154 -0.00254 -0.00100 3.01374 D3 0.92292 -0.00001 0.00126 -0.00291 -0.00164 0.92128 D4 -1.97570 0.00005 -0.00029 0.00723 0.00695 -1.96875 D5 1.12124 -0.00000 -0.00131 0.00224 0.00093 1.12217 D6 0.09669 -0.00000 -0.00063 0.00713 0.00649 0.10319 D7 -3.08955 -0.00006 -0.00166 0.00213 0.00047 -3.08908 D8 2.15672 0.00002 -0.00051 0.00728 0.00677 2.16350 D9 -1.02952 -0.00003 -0.00153 0.00228 0.00076 -1.02877 D10 3.02384 0.00004 0.00146 0.00311 0.00457 3.02841 D11 -0.13690 0.00004 0.00180 0.00284 0.00464 -0.13227 D12 0.25056 -0.00005 -0.00375 0.00102 -0.00273 0.24783 D13 -2.91018 -0.00004 -0.00341 0.00075 -0.00266 -2.91285 D14 -2.76448 0.00007 0.00109 0.01817 0.01926 -2.74522 D15 -0.64608 0.00007 0.00118 0.01854 0.01972 -0.62636 D16 1.40038 0.00005 0.00109 0.01837 0.01945 1.41983 D17 0.76005 -0.00003 -0.00434 0.01591 0.01157 0.77162 D18 2.87846 -0.00003 -0.00426 0.01628 0.01203 2.89048 D19 -1.35827 -0.00005 -0.00435 0.01610 0.01176 -1.34652 D20 -0.03616 0.00002 0.00048 -0.00004 0.00044 -0.03572 D21 3.11240 -0.00000 0.00029 -0.00045 -0.00016 3.11225 D22 3.12486 0.00002 0.00013 0.00024 0.00037 3.12523 D23 -0.00975 -0.00001 -0.00006 -0.00017 -0.00023 -0.00998 D24 -3.12143 -0.00000 -0.00031 0.00008 -0.00023 -3.12166 D25 0.00267 -0.00000 -0.00000 -0.00016 -0.00017 0.00251 D26 -3.13288 -0.00000 -0.00012 0.00036 0.00024 -3.13263 D27 0.00202 0.00002 0.00006 0.00076 0.00081 0.00284 D28 -3.13874 0.00001 0.00027 0.00016 0.00044 -3.13830 D29 0.01600 0.00001 0.00006 0.00049 0.00055 0.01655 D30 0.00812 -0.00001 0.00013 -0.00015 -0.00001 0.00810 D31 -3.12033 -0.00001 -0.00008 0.00018 0.00010 -3.12023 D32 -0.01186 -0.00003 -0.00024 -0.00111 -0.00136 -0.01322 D33 3.13676 -0.00001 0.00001 -0.00007 -0.00007 3.13669 D34 3.12068 -0.00002 -0.00054 -0.00321 -0.00374 3.11694 D35 0.01720 0.00002 0.00033 0.00105 0.00139 0.01859 D36 -0.02761 -0.00004 -0.00078 -0.00420 -0.00498 -0.03259 D37 -3.13109 0.00000 0.00009 0.00006 0.00015 -3.13094 D38 -3.12023 0.00003 0.00056 0.00352 0.00408 -3.11614 D39 0.00839 0.00004 0.00077 0.00320 0.00397 0.01236 D40 -0.01436 -0.00001 -0.00026 -0.00049 -0.00075 -0.01511 D41 3.11426 -0.00000 -0.00005 -0.00081 -0.00086 3.11340 D42 -0.01266 -0.00000 -0.00000 -0.00040 -0.00040 -0.01306 D43 -3.13853 -0.00000 -0.00025 -0.00001 -0.00026 -3.13879 D44 0.00388 -0.00001 -0.00008 -0.00001 -0.00008 0.00380 D45 3.14021 0.00001 0.00007 0.00025 0.00032 3.14053 D46 0.00049 0.00001 0.00008 0.00028 0.00036 0.00085 D47 -3.13588 -0.00001 -0.00006 0.00002 -0.00004 -3.13592 D48 1.14332 0.00002 0.00085 0.00069 0.00154 1.14486 D49 -3.01218 0.00003 0.00101 0.00090 0.00191 -3.01027 D50 -1.00950 0.00001 0.00083 0.00087 0.00170 -1.00780 D51 -0.95766 -0.00001 0.00063 0.00041 0.00103 -0.95663 D52 1.17003 0.00000 0.00079 0.00061 0.00140 1.17143 D53 -3.11048 -0.00002 0.00060 0.00059 0.00119 -3.10929 D54 -3.01278 0.00000 0.00073 0.00017 0.00090 -3.01188 D55 -0.88509 0.00001 0.00089 0.00038 0.00127 -0.88383 D56 1.11759 -0.00001 0.00071 0.00035 0.00106 1.11864 D57 3.10538 0.00002 0.00032 0.00089 0.00121 3.10660 D58 -1.05499 0.00002 0.00040 0.00093 0.00134 -1.05366 D59 0.98769 0.00000 0.00021 0.00076 0.00097 0.98866 D60 0.99920 -0.00001 0.00012 0.00066 0.00078 0.99998 D61 3.12201 0.00000 0.00020 0.00071 0.00090 3.12292 D62 -1.11849 -0.00002 0.00000 0.00053 0.00053 -1.11795 D63 -1.02875 -0.00000 0.00020 0.00067 0.00087 -1.02788 D64 1.09406 0.00000 0.00028 0.00071 0.00099 1.09505 D65 3.13675 -0.00002 0.00009 0.00053 0.00062 3.13737 D66 3.09664 0.00000 0.00014 0.00039 0.00053 3.09717 D67 -1.02141 0.00001 0.00017 0.00045 0.00062 -1.02079 D68 1.04090 -0.00001 0.00005 0.00034 0.00039 1.04129 D69 0.95459 -0.00001 -0.00003 0.00048 0.00045 0.95504 D70 3.11973 -0.00001 -0.00000 0.00054 0.00054 3.12027 D71 -1.10114 -0.00002 -0.00012 0.00043 0.00032 -1.10083 D72 -1.06889 0.00002 0.00030 0.00056 0.00086 -1.06803 D73 1.09625 0.00002 0.00032 0.00063 0.00095 1.09720 D74 -3.12463 0.00001 0.00021 0.00052 0.00072 -3.12390 D75 1.10573 0.00001 0.00114 -0.00016 0.00098 1.10672 D76 -1.05633 0.00002 0.00115 -0.00022 0.00092 -1.05540 D77 -3.07649 0.00002 0.00119 -0.00012 0.00107 -3.07542 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.063500 0.001800 NO RMS Displacement 0.016540 0.001200 NO Predicted change in Energy=-1.662344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.725986 -5.235476 0.914012 2 8 0 7.318094 -5.291678 2.158322 3 7 0 2.778339 -0.690689 1.225276 4 6 0 3.972677 -1.303888 1.277179 5 6 0 4.210656 -2.673784 1.066554 6 7 0 3.410037 -3.774984 0.799976 7 6 0 4.228342 -4.755093 0.724135 8 7 0 5.540706 -4.403261 0.903864 9 6 0 5.532667 -3.063893 1.137665 10 7 0 6.587923 -2.300691 1.396944 11 6 0 6.235446 -1.046244 1.578409 12 7 0 5.024817 -0.521391 1.533699 13 1 0 6.429723 -6.237131 0.644183 14 1 0 2.822129 0.265049 1.506796 15 6 0 1.472732 -1.327724 1.229415 16 1 0 3.952817 -5.772487 0.531171 17 1 0 7.029989 -0.355052 1.795376 18 1 0 7.410655 -4.851904 0.168846 19 1 0 7.685731 -4.438666 2.360056 20 6 0 0.419052 -0.409875 0.614447 21 6 0 0.631595 -0.128639 -0.873960 22 6 0 -0.465092 0.750301 -1.463905 23 8 0 -0.241079 1.055733 -2.814408 24 1 0 1.536928 -2.249695 0.673998 25 1 0 1.181527 -1.583844 2.245906 26 1 0 -0.551266 -0.877218 0.765448 27 1 0 0.390314 0.528632 1.166880 28 1 0 1.588342 0.354978 -1.037403 29 1 0 0.662995 -1.073528 -1.415769 30 1 0 -1.438463 0.278674 -1.333564 31 1 0 -0.499216 1.702212 -0.948589 32 1 0 -0.260106 0.258256 -3.324960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379152 0.000000 3 N 6.027926 6.530624 0.000000 4 C 4.813522 5.279271 1.343559 0.000000 5 C 3.593386 4.207315 2.451406 1.406276 0.000000 6 N 3.625129 4.406628 3.176916 2.578876 1.387334 7 C 2.550500 3.448389 4.344310 3.504574 2.109363 8 N 1.448300 2.349906 4.638661 3.493451 2.187829 9 C 2.487932 3.031916 3.636771 2.355983 1.380201 10 N 2.977457 3.171569 4.139385 2.801334 2.428941 11 C 4.269862 4.419517 3.493238 2.297226 2.647764 12 N 5.049811 5.329626 2.273862 1.336077 2.348164 13 H 1.078838 1.993917 6.665831 5.547491 4.219017 14 H 6.771062 7.177423 0.997299 1.959093 3.280024 15 C 6.554898 7.123486 1.452735 2.500514 3.055262 16 H 2.850511 3.768804 5.261735 4.530486 3.155167 17 H 4.968679 4.958328 4.302813 3.242835 3.722410 18 H 1.082206 2.039604 6.315861 5.063251 3.973673 19 H 1.909728 0.950517 6.278341 4.978577 4.106593 20 C 7.946923 8.591410 2.453202 3.723805 4.439138 21 C 8.149738 8.975577 3.054701 4.143843 4.801358 22 C 9.653788 10.497811 4.452863 5.605982 6.323781 23 O 10.100516 11.052546 5.337220 6.329663 6.984920 24 H 5.991562 6.699161 2.067730 2.681650 2.735466 25 H 6.771217 7.170297 2.095046 2.967713 3.428478 26 H 8.483802 9.129863 3.366379 4.572743 5.098453 27 H 8.569109 9.102368 2.681943 4.025372 4.986035 28 H 7.839425 8.656064 2.762105 3.714051 4.525104 29 H 7.714243 8.652009 3.405343 4.273059 4.616129 30 H 10.105230 10.949857 5.026802 6.212963 6.811029 31 H 10.188441 10.939732 4.603697 5.829966 6.737435 32 H 9.846596 10.876455 5.553134 6.444877 6.918813 6 7 8 9 10 6 N 0.000000 7 C 1.279058 0.000000 8 N 2.223797 1.370543 0.000000 9 C 2.263900 2.175415 1.359645 0.000000 10 N 3.553712 3.470502 2.400124 1.327881 0.000000 11 C 4.004361 4.302768 3.493886 2.181527 1.315601 12 N 3.705634 4.383378 3.966327 2.622798 2.372322 13 H 3.899352 2.654978 2.054474 3.334318 4.010890 14 H 4.143319 5.271795 5.435744 4.308728 4.558102 15 C 3.150658 4.426686 5.110120 4.416534 5.209598 16 H 2.087315 1.071559 2.129570 3.193782 4.443727 17 H 5.078465 5.325143 4.404629 3.164234 2.034621 18 H 4.190826 3.231847 2.058699 2.768109 2.948525 19 H 4.599552 3.837956 2.592852 2.831948 2.589152 20 C 4.506037 5.779588 6.500941 5.785035 6.499420 21 C 4.880331 6.074090 6.747772 6.056638 6.734438 22 C 6.373381 7.558122 8.260457 7.568974 8.199880 23 O 7.051968 8.140191 8.778109 8.119504 8.696916 24 H 2.418866 3.677396 4.552024 4.104124 5.102725 25 H 3.443554 4.653567 5.362148 4.727702 5.519395 26 H 4.908173 6.155020 7.040190 6.475673 7.307058 27 H 5.270148 6.545550 7.135775 6.273029 6.816770 28 H 4.873512 6.015433 6.483096 5.654847 6.162340 29 H 4.444506 5.553810 6.345068 5.847673 6.672485 30 H 6.670239 7.854018 8.696861 8.116426 8.861809 31 H 6.952655 8.175854 8.785729 7.965665 8.470673 32 H 6.837549 7.853343 8.559329 8.031682 8.702879 11 12 13 14 15 11 C 0.000000 12 N 1.320263 0.000000 13 H 5.277862 5.952704 0.000000 14 H 3.657233 2.339027 7.485799 0.000000 15 C 4.783772 3.655142 7.001181 2.105882 0.000000 16 H 5.352053 5.452362 2.522643 6.219497 5.137537 17 H 1.075230 2.029005 6.023656 4.263085 5.670054 18 H 4.225048 5.129170 1.762676 7.001992 6.985955 19 H 3.771316 4.807117 2.785006 6.819650 7.039721 20 C 5.929977 4.697928 8.371736 2.650771 1.526720 21 C 6.185407 5.025085 8.557845 3.259053 2.563105 22 C 7.574990 6.382941 10.040255 4.457169 3.915013 23 O 8.103119 7.008782 10.471261 5.355486 4.997052 24 H 4.933794 3.986413 6.311891 2.944356 1.078258 25 H 5.126077 4.050546 7.194592 2.579973 1.087957 26 H 6.837320 5.639994 8.802135 3.637880 2.124804 27 H 6.067550 4.766102 9.084229 2.469563 2.149790 28 H 5.513753 4.380405 8.350006 2.829004 2.825476 29 H 6.325983 5.294309 8.010078 3.872342 2.778001 30 H 8.314077 7.115848 10.405553 5.120593 4.198146 31 H 7.700351 6.451442 10.657405 4.373292 4.220520 32 H 8.242388 7.221138 10.134000 5.731151 5.124490 16 17 18 19 20 16 H 0.000000 17 H 6.357343 0.000000 18 H 3.596580 4.797102 0.000000 19 H 4.365609 4.174299 2.246739 0.000000 20 C 6.422775 6.715809 8.295341 8.490167 0.000000 21 C 6.697606 6.936574 8.327804 8.876713 1.529583 22 C 8.126808 8.247482 9.801937 10.391534 2.539147 23 O 8.683677 8.724039 10.116768 10.945219 3.786928 24 H 4.273989 5.917844 6.444170 6.741080 2.153632 25 H 5.307079 5.993114 7.334604 7.104063 2.149704 26 H 6.656224 7.668693 8.918870 9.114539 1.087534 27 H 7.266337 6.727644 8.901203 8.906225 1.089405 28 H 6.752554 6.175783 7.903542 8.467580 2.163527 29 H 6.057534 7.167027 7.894178 8.654469 2.149819 30 H 8.316230 9.050224 10.338614 10.915450 2.778346 31 H 8.825044 8.273488 10.333012 10.754110 2.783380 32 H 8.305921 8.929697 9.857027 10.840518 4.052972 21 22 23 24 25 21 C 0.000000 22 C 1.524236 0.000000 23 O 2.435084 1.402615 0.000000 24 H 2.777532 4.192695 5.124075 0.000000 25 H 3.486203 4.682124 5.882002 1.743720 0.000000 26 H 2.155735 2.761568 4.080182 2.500523 2.386137 27 H 2.157603 2.775227 4.065359 3.045777 2.500574 28 H 1.084419 2.134193 2.644917 3.117027 3.834663 29 H 1.089659 2.145053 2.703201 2.552304 3.733250 30 H 2.159231 1.089436 2.056805 4.390434 4.811021 31 H 2.153211 1.082982 1.991445 4.732466 4.881378 32 H 2.636706 1.935886 0.947099 5.050824 6.042035 26 27 28 29 30 26 H 0.000000 27 H 1.739004 0.000000 28 H 3.057205 2.514814 0.000000 29 H 2.504132 3.051450 1.743576 0.000000 30 H 2.555201 3.107913 3.042217 2.500266 0.000000 31 H 3.097433 2.577549 2.486127 3.045279 1.748385 32 H 4.255058 4.546733 2.942624 2.504152 2.314001 31 32 31 H 0.000000 32 H 2.790936 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.284821 -1.100660 -0.710967 2 8 0 5.154248 -0.442083 0.133089 3 7 0 -1.202491 0.921740 0.750264 4 6 0 0.075497 0.984107 0.340378 5 6 0 0.961697 -0.101381 0.222150 6 7 0 0.881541 -1.461322 0.484509 7 6 0 2.036837 -1.915601 0.176438 8 7 0 2.903851 -0.965130 -0.296087 9 6 0 2.218680 0.208577 -0.256260 10 7 0 2.681857 1.405832 -0.595842 11 6 0 1.763385 2.334351 -0.437517 12 7 0 0.524614 2.194761 -0.002715 13 1 0 4.535622 -2.149726 -0.689687 14 1 0 -1.618063 1.821897 0.858075 15 6 0 -1.847866 -0.194879 1.418914 16 1 0 2.336046 -2.941261 0.258504 17 1 0 2.053476 3.338751 -0.688809 18 1 0 4.366997 -0.733670 -1.725726 19 1 0 5.020715 0.494248 0.038560 20 6 0 -3.361679 -0.140021 1.228564 21 6 0 -3.813699 -0.331754 -0.220070 22 6 0 -5.331069 -0.319666 -0.364075 23 8 0 -5.745422 -0.438271 -1.698831 24 1 0 -1.452439 -1.113550 1.016023 25 1 0 -1.615542 -0.183112 2.481711 26 1 0 -3.799242 -0.913316 1.855687 27 1 0 -3.740033 0.807348 1.610851 28 1 0 -3.399521 0.444314 -0.854215 29 1 0 -3.426453 -1.279423 -0.593327 30 1 0 -5.774929 -1.105065 0.246667 31 1 0 -5.732493 0.623266 -0.013950 32 1 0 -5.469978 -1.277483 -2.040663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0632990 0.1907165 0.1780098 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1197.0498426877 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.59D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 0.006906 0.000378 0.000213 Ang= 0.79 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) = -809.388085068 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0013 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 0.000172011 -0.000066671 0.000102162 2 8 0.000000513 -0.000034859 -0.000072178 3 7 0.000060167 -0.000074882 0.000275231 4 6 -0.000210425 0.000066401 -0.000157773 5 6 0.000022441 -0.000148594 0.000008765 6 7 -0.000160651 0.000148125 0.000069674 7 6 0.000392364 -0.000105204 -0.000029626 8 7 -0.000340076 -0.000066310 -0.000152356 9 6 0.000045659 0.000165379 0.000095430 10 7 0.000016518 -0.000184311 -0.000035489 11 6 -0.000002933 0.000206230 0.000018207 12 7 0.000056509 0.000010422 -0.000004919 13 1 -0.000043819 0.000012486 0.000010832 14 1 -0.000004959 -0.000027046 -0.000059215 15 6 0.000068273 0.000053794 -0.000128364 16 1 -0.000069214 0.000028857 -0.000008936 17 1 -0.000005522 -0.000032960 -0.000001237 18 1 0.000022435 -0.000005257 -0.000000505 19 1 0.000011360 0.000047335 0.000035657 20 6 -0.000014524 -0.000009972 -0.000067966 21 6 -0.000022484 -0.000008492 0.000067800 22 6 0.000014087 0.000014139 -0.000053003 23 8 0.000035598 0.000019955 0.000047044 24 1 0.000008940 0.000000636 0.000017601 25 1 -0.000007014 -0.000000112 0.000016810 26 1 -0.000011925 0.000009300 0.000016860 27 1 -0.000004768 0.000015636 0.000018200 28 1 0.000021573 0.000011719 -0.000005224 29 1 0.000000795 -0.000012744 -0.000013348 30 1 -0.000014283 -0.000009314 0.000003780 31 1 -0.000014061 0.000014643 0.000016290 32 1 -0.000022588 -0.000038329 -0.000030203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392364 RMS 0.000090108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187288 RMS 0.000037579 Search for a local minimum. Step number 28 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 DE= -4.63D-06 DEPred=-1.66D-06 R= 2.78D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 4.2426D+00 1.2991D-01 Trust test= 2.78D+00 RLast= 4.33D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00162 0.00249 0.00269 0.00319 Eigenvalues --- 0.00546 0.00606 0.00848 0.01334 0.01462 Eigenvalues --- 0.01793 0.02077 0.02202 0.02262 0.02387 Eigenvalues --- 0.02807 0.03341 0.03486 0.03610 0.04420 Eigenvalues --- 0.04716 0.04768 0.04836 0.05441 0.05723 Eigenvalues --- 0.06012 0.06629 0.07125 0.08174 0.08291 Eigenvalues --- 0.08534 0.09279 0.11734 0.11992 0.12194 Eigenvalues --- 0.12383 0.12801 0.14000 0.15280 0.15655 Eigenvalues --- 0.15893 0.16073 0.16812 0.17824 0.19702 Eigenvalues --- 0.21558 0.21936 0.22066 0.22177 0.22374 Eigenvalues --- 0.23750 0.24044 0.24953 0.25895 0.27250 Eigenvalues --- 0.27695 0.28579 0.28994 0.29388 0.31115 Eigenvalues --- 0.33693 0.33723 0.33743 0.33772 0.33801 Eigenvalues --- 0.33846 0.33913 0.33931 0.34099 0.34503 Eigenvalues --- 0.35315 0.37100 0.38171 0.38373 0.38555 Eigenvalues --- 0.39554 0.40761 0.41675 0.42266 0.44937 Eigenvalues --- 0.47098 0.49304 0.49859 0.49950 0.51642 Eigenvalues --- 0.58741 0.62389 0.68909 0.70636 0.72403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.55716210D-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. 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: 1.84240 -2.00000 2.20407 -1.04647 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03652789 RMS(Int)= 0.00019305 Iteration 2 RMS(Cart)= 0.00049700 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60622 -0.00003 -0.00009 -0.00022 -0.00031 2.60590 R2 2.73689 0.00016 0.00017 0.00052 0.00069 2.73758 R3 2.03871 -0.00000 -0.00003 -0.00001 -0.00004 2.03867 R4 2.04507 0.00001 -0.00005 -0.00001 -0.00006 2.04501 R5 1.79622 0.00005 -0.00001 0.00006 0.00005 1.79627 R6 2.53896 -0.00011 0.00026 -0.00033 -0.00007 2.53889 R7 1.88462 -0.00004 0.00008 -0.00002 0.00006 1.88468 R8 2.74527 -0.00006 0.00002 -0.00020 -0.00017 2.74510 R9 2.65748 0.00007 0.00031 0.00061 0.00092 2.65840 R10 2.52482 0.00009 -0.00034 -0.00019 -0.00053 2.52429 R11 2.62168 -0.00004 -0.00008 -0.00014 -0.00022 2.62146 R12 2.60820 0.00001 -0.00003 -0.00012 -0.00014 2.60806 R13 2.41707 0.00019 0.00013 0.00036 0.00049 2.41756 R14 2.58995 -0.00016 -0.00032 -0.00058 -0.00091 2.58904 R15 2.02495 -0.00001 0.00001 0.00003 0.00003 2.02499 R16 2.56936 0.00010 0.00019 0.00037 0.00056 2.56992 R17 2.50933 -0.00004 0.00006 0.00009 0.00015 2.50948 R18 2.48613 0.00014 -0.00034 -0.00016 -0.00050 2.48563 R19 2.49493 0.00000 0.00020 0.00009 0.00029 2.49523 R20 2.03189 -0.00003 0.00001 -0.00003 -0.00002 2.03187 R21 2.88508 0.00003 0.00015 0.00015 0.00030 2.88538 R22 2.03761 -0.00001 -0.00016 -0.00024 -0.00040 2.03721 R23 2.05594 0.00002 0.00002 0.00011 0.00013 2.05608 R24 2.89049 -0.00003 -0.00023 -0.00022 -0.00045 2.89004 R25 2.05514 0.00001 0.00008 0.00004 0.00013 2.05527 R26 2.05868 0.00002 0.00002 0.00007 0.00009 2.05877 R27 2.88039 0.00001 -0.00006 0.00000 -0.00006 2.88033 R28 2.04925 0.00003 0.00001 0.00002 0.00004 2.04929 R29 2.05916 0.00002 0.00005 0.00006 0.00011 2.05927 R30 2.65056 -0.00002 -0.00003 -0.00009 -0.00012 2.65044 R31 2.05874 0.00002 0.00004 0.00004 0.00008 2.05881 R32 2.04654 0.00002 0.00001 0.00004 0.00005 2.04659 R33 1.78976 0.00005 -0.00001 0.00003 0.00002 1.78978 A1 1.96178 0.00003 -0.00015 -0.00002 -0.00017 1.96161 A2 1.88149 0.00001 0.00006 -0.00035 -0.00029 1.88120 A3 1.94343 -0.00003 0.00005 0.00038 0.00044 1.94386 A4 1.88285 -0.00005 0.00003 0.00004 0.00007 1.88292 A5 1.88523 0.00002 -0.00014 -0.00029 -0.00042 1.88480 A6 1.90773 0.00002 0.00016 0.00024 0.00039 1.90813 A7 1.89755 0.00003 0.00002 0.00010 0.00012 1.89767 A8 1.96865 -0.00002 -0.00032 0.00024 -0.00013 1.96852 A9 2.21263 0.00007 0.00122 0.00213 0.00331 2.21594 A10 2.04754 -0.00002 -0.00074 0.00003 -0.00075 2.04679 A11 2.20091 0.00007 0.00031 0.00054 0.00085 2.20176 A12 2.02655 -0.00004 -0.00021 -0.00038 -0.00059 2.02596 A13 2.05557 -0.00003 -0.00011 -0.00015 -0.00026 2.05531 A14 2.35229 -0.00001 0.00011 0.00018 0.00029 2.35257 A15 2.01497 -0.00001 -0.00012 -0.00018 -0.00030 2.01467 A16 1.91592 0.00002 0.00002 -0.00000 0.00001 1.91593 A17 1.82391 -0.00003 -0.00005 0.00002 -0.00003 1.82388 A18 1.99120 0.00001 0.00009 -0.00002 0.00006 1.99126 A19 2.18183 -0.00008 -0.00017 -0.00051 -0.00069 2.18115 A20 2.11012 0.00007 0.00008 0.00054 0.00062 2.11074 A21 2.26148 0.00004 -0.00012 -0.00009 -0.00021 2.26127 A22 2.17691 -0.00006 0.00006 -0.00002 0.00003 2.17694 A23 1.84395 0.00002 -0.00002 0.00007 0.00004 1.84399 A24 1.84963 -0.00002 -0.00003 -0.00007 -0.00011 1.84953 A25 2.22534 0.00005 0.00013 0.00021 0.00033 2.22567 A26 2.20813 -0.00003 -0.00010 -0.00012 -0.00022 2.20792 A27 1.94127 -0.00001 -0.00005 -0.00005 -0.00010 1.94117 A28 2.23962 -0.00004 -0.00004 -0.00005 -0.00009 2.23953 A29 2.02952 -0.00000 0.00011 0.00009 0.00020 2.02972 A30 2.01404 0.00004 -0.00006 -0.00004 -0.00011 2.01393 A31 2.08952 0.00003 0.00019 0.00022 0.00041 2.08993 A32 1.93423 0.00001 0.00057 0.00042 0.00099 1.93522 A33 1.89650 -0.00001 -0.00028 -0.00019 -0.00048 1.89602 A34 1.92458 -0.00000 -0.00059 -0.00034 -0.00093 1.92364 A35 1.92587 0.00000 0.00013 0.00019 0.00033 1.92619 A36 1.91043 0.00000 -0.00011 -0.00023 -0.00034 1.91009 A37 1.87121 -0.00000 0.00027 0.00014 0.00041 1.87162 A38 1.98952 -0.00005 -0.00024 -0.00025 -0.00050 1.98902 A39 1.87706 0.00002 0.00025 0.00005 0.00030 1.87736 A40 1.90907 0.00001 -0.00007 0.00003 -0.00004 1.90903 A41 1.91569 0.00002 0.00023 0.00026 0.00049 1.91618 A42 1.91635 0.00002 -0.00006 0.00007 0.00001 1.91636 A43 1.85070 -0.00002 -0.00008 -0.00015 -0.00024 1.85046 A44 1.96348 0.00005 0.00022 0.00035 0.00057 1.96405 A45 1.92971 -0.00001 -0.00032 -0.00022 -0.00053 1.92917 A46 1.90542 -0.00001 0.00005 0.00001 0.00006 1.90548 A47 1.89578 -0.00002 0.00009 -0.00001 0.00008 1.89586 A48 1.90532 -0.00002 -0.00005 -0.00011 -0.00016 1.90516 A49 1.86121 0.00001 -0.00002 -0.00004 -0.00005 1.86116 A50 1.96418 -0.00003 0.00004 -0.00009 -0.00004 1.96414 A51 1.92507 0.00001 0.00002 0.00007 0.00009 1.92516 A52 1.92342 0.00001 -0.00002 0.00006 0.00004 1.92345 A53 1.93068 0.00001 0.00001 -0.00003 -0.00002 1.93066 A54 1.84604 0.00002 0.00003 0.00007 0.00010 1.84614 A55 1.87071 -0.00001 -0.00008 -0.00009 -0.00017 1.87054 A56 1.90972 0.00000 -0.00002 -0.00002 -0.00004 1.90968 D1 -1.19671 -0.00001 -0.00202 0.00289 0.00087 -1.19584 D2 3.01374 0.00003 -0.00201 0.00308 0.00107 3.01481 D3 0.92128 0.00002 -0.00227 0.00278 0.00052 0.92180 D4 -1.96875 0.00000 0.00369 -0.00154 0.00215 -1.96661 D5 1.12217 -0.00001 0.00089 -0.00273 -0.00184 1.12033 D6 0.10319 0.00000 0.00369 -0.00196 0.00173 0.10492 D7 -3.08908 -0.00001 0.00090 -0.00314 -0.00225 -3.09132 D8 2.16350 0.00000 0.00382 -0.00181 0.00201 2.16550 D9 -1.02877 -0.00002 0.00102 -0.00300 -0.00198 -1.03074 D10 3.02841 0.00001 0.00273 0.00263 0.00537 3.03377 D11 -0.13227 0.00002 0.00209 0.00299 0.00509 -0.12718 D12 0.24783 -0.00005 0.00273 -0.00500 -0.00227 0.24556 D13 -2.91285 -0.00005 0.00209 -0.00464 -0.00255 -2.91540 D14 -2.74522 0.00004 0.01960 0.02041 0.04002 -2.70520 D15 -0.62636 0.00005 0.01994 0.02079 0.04074 -0.58562 D16 1.41983 0.00004 0.01976 0.02066 0.04042 1.46025 D17 0.77162 -0.00002 0.01951 0.01242 0.03192 0.80354 D18 2.89048 -0.00002 0.01985 0.01279 0.03264 2.92312 D19 -1.34652 -0.00003 0.01967 0.01266 0.03233 -1.31419 D20 -0.03572 0.00001 -0.00006 0.00049 0.00044 -0.03529 D21 3.11225 0.00001 -0.00078 0.00057 -0.00021 3.11204 D22 3.12523 0.00000 0.00060 0.00013 0.00073 3.12596 D23 -0.00998 -0.00000 -0.00013 0.00021 0.00008 -0.00990 D24 -3.12166 -0.00001 0.00029 -0.00031 -0.00002 -3.12168 D25 0.00251 0.00000 -0.00029 0.00003 -0.00026 0.00224 D26 -3.13263 -0.00002 0.00013 -0.00054 -0.00042 -3.13305 D27 0.00284 -0.00002 0.00082 -0.00062 0.00020 0.00304 D28 -3.13830 0.00001 0.00011 0.00083 0.00095 -3.13735 D29 0.01655 0.00000 0.00045 -0.00021 0.00025 0.01680 D30 0.00810 0.00001 -0.00044 0.00089 0.00046 0.00856 D31 -3.12023 0.00000 -0.00010 -0.00015 -0.00024 -3.12047 D32 -0.01322 0.00002 -0.00092 0.00010 -0.00082 -0.01404 D33 3.13669 0.00000 -0.00005 0.00020 0.00015 3.13684 D34 3.11694 -0.00004 -0.00171 -0.00056 -0.00227 3.11467 D35 0.01859 -0.00002 0.00068 0.00045 0.00113 0.01972 D36 -0.03259 -0.00001 -0.00254 -0.00066 -0.00321 -0.03580 D37 -3.13094 0.00000 -0.00016 0.00035 0.00019 -3.13075 D38 -3.11614 0.00002 0.00214 0.00016 0.00230 -3.11385 D39 0.01236 0.00002 0.00180 0.00119 0.00299 0.01535 D40 -0.01511 0.00000 -0.00011 -0.00079 -0.00090 -0.01600 D41 3.11340 0.00001 -0.00044 0.00023 -0.00020 3.11320 D42 -0.01306 -0.00000 -0.00028 -0.00005 -0.00034 -0.01339 D43 -3.13879 -0.00001 0.00012 -0.00130 -0.00118 -3.13996 D44 0.00380 0.00000 -0.00023 0.00035 0.00012 0.00392 D45 3.14053 -0.00000 0.00033 -0.00007 0.00027 3.14080 D46 0.00085 -0.00000 0.00052 -0.00035 0.00017 0.00102 D47 -3.13592 0.00001 -0.00004 0.00006 0.00002 -3.13589 D48 1.14486 -0.00000 0.00016 0.00159 0.00175 1.14662 D49 -3.01027 0.00000 0.00047 0.00180 0.00227 -3.00800 D50 -1.00780 0.00000 0.00047 0.00166 0.00213 -1.00567 D51 -0.95663 -0.00000 0.00005 0.00144 0.00149 -0.95514 D52 1.17143 0.00000 0.00036 0.00164 0.00200 1.17343 D53 -3.10929 0.00000 0.00036 0.00150 0.00186 -3.10743 D54 -3.01188 -0.00000 -0.00029 0.00129 0.00100 -3.01088 D55 -0.88383 0.00000 0.00002 0.00149 0.00151 -0.88231 D56 1.11864 0.00000 0.00002 0.00135 0.00137 1.12002 D57 3.10660 0.00000 0.00099 0.00083 0.00182 3.10842 D58 -1.05366 0.00001 0.00104 0.00090 0.00194 -1.05172 D59 0.98866 0.00000 0.00087 0.00073 0.00160 0.99026 D60 0.99998 0.00000 0.00067 0.00075 0.00142 1.00140 D61 3.12292 0.00000 0.00072 0.00082 0.00154 3.12445 D62 -1.11795 -0.00000 0.00054 0.00065 0.00120 -1.11675 D63 -1.02788 -0.00000 0.00067 0.00074 0.00142 -1.02646 D64 1.09505 -0.00000 0.00072 0.00081 0.00153 1.09659 D65 3.13737 -0.00001 0.00055 0.00065 0.00120 3.13857 D66 3.09717 0.00000 0.00032 0.00044 0.00076 3.09792 D67 -1.02079 -0.00000 0.00037 0.00040 0.00077 -1.02003 D68 1.04129 -0.00000 0.00027 0.00037 0.00063 1.04193 D69 0.95504 -0.00000 0.00050 0.00049 0.00099 0.95604 D70 3.12027 -0.00001 0.00056 0.00045 0.00100 3.12128 D71 -1.10083 -0.00001 0.00045 0.00042 0.00087 -1.09996 D72 -1.06803 0.00001 0.00050 0.00060 0.00110 -1.06693 D73 1.09720 0.00000 0.00055 0.00056 0.00111 1.09831 D74 -3.12390 0.00000 0.00045 0.00053 0.00098 -3.12292 D75 1.10672 0.00001 -0.00073 0.00112 0.00040 1.10711 D76 -1.05540 0.00001 -0.00079 0.00112 0.00033 -1.05508 D77 -3.07542 0.00001 -0.00071 0.00119 0.00048 -3.07494 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.140200 0.001800 NO RMS Displacement 0.036690 0.001200 NO Predicted change in Energy=-2.745006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.711709 -5.223412 0.873488 2 8 0 7.310240 -5.295657 2.113707 3 7 0 2.770789 -0.677872 1.270478 4 6 0 3.964278 -1.293803 1.306053 5 6 0 4.199508 -2.661516 1.075814 6 7 0 3.396411 -3.758432 0.799800 7 6 0 4.213674 -4.738139 0.705445 8 7 0 5.527089 -4.389586 0.880158 9 6 0 5.521626 -3.053316 1.132738 10 7 0 6.579478 -2.294573 1.394918 11 6 0 6.229528 -1.042531 1.595023 12 7 0 5.018949 -0.516112 1.565312 13 1 0 6.412802 -6.221384 0.593218 14 1 0 2.819272 0.275380 1.559665 15 6 0 1.462079 -1.308305 1.272376 16 1 0 3.935473 -5.752480 0.500521 17 1 0 7.026059 -0.354745 1.815450 18 1 0 7.392409 -4.831108 0.129281 19 1 0 7.679294 -4.445417 2.324477 20 6 0 0.419187 -0.399258 0.626333 21 6 0 0.648959 -0.152515 -0.865384 22 6 0 -0.435148 0.720263 -1.486815 23 8 0 -0.194921 0.992922 -2.841475 24 1 0 1.528727 -2.241976 0.737585 25 1 0 1.158368 -1.541126 2.290885 26 1 0 -0.555174 -0.858101 0.777860 27 1 0 0.389702 0.551539 1.157395 28 1 0 1.610781 0.320952 -1.028885 29 1 0 0.679749 -1.109395 -1.385884 30 1 0 -1.413287 0.258651 -1.355967 31 1 0 -0.467822 1.683985 -0.993782 32 1 0 -0.214786 0.184065 -3.333787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378985 0.000000 3 N 6.029128 6.530052 0.000000 4 C 4.814282 5.278504 1.343522 0.000000 5 C 3.593800 4.206254 2.452341 1.406763 0.000000 6 N 3.625299 4.405390 3.178489 2.579372 1.387218 7 C 2.550275 3.447136 4.345912 3.505193 2.109440 8 N 1.448666 2.349943 4.639651 3.493943 2.187916 9 C 2.488538 3.031423 3.637143 2.356111 1.380125 10 N 2.977830 3.171305 4.139482 2.801555 2.429142 11 C 4.269997 4.418829 3.493019 2.297390 2.647956 12 N 5.050022 5.328677 2.273172 1.335795 2.348158 13 H 1.078817 1.993552 6.667343 5.548375 4.219506 14 H 6.771899 7.177200 0.997331 1.959003 3.280933 15 C 6.560929 7.127959 1.452644 2.502468 3.059957 16 H 2.850702 3.768302 5.263171 4.530950 3.155112 17 H 4.968906 4.958057 4.302177 3.242811 3.722586 18 H 1.082174 2.039731 6.317521 5.064524 3.974628 19 H 1.909677 0.950543 6.276841 4.977068 4.104921 20 C 7.932803 8.583333 2.454095 3.718857 4.428393 21 C 8.092874 8.927461 3.056153 4.124199 4.761275 22 C 9.590405 10.447300 4.453704 5.586727 6.283592 23 O 10.007261 10.973945 5.338084 6.303176 6.929002 24 H 5.980863 6.681659 2.067152 2.674714 2.724607 25 H 6.812330 7.209260 2.094359 2.983989 3.461244 26 H 8.477775 9.129136 3.367074 4.571025 5.093926 27 H 8.567288 9.110328 2.682129 4.025541 4.984476 28 H 7.770357 8.596860 2.762307 3.687589 4.475084 29 H 7.642933 8.586927 3.408067 4.250724 4.567027 30 H 10.051817 10.908202 5.028099 6.197956 6.778230 31 H 10.136296 10.902758 4.603677 5.813774 6.704519 32 H 9.742602 10.785571 5.554804 6.416914 6.857689 6 7 8 9 10 6 N 0.000000 7 C 1.279316 0.000000 8 N 2.223646 1.370063 0.000000 9 C 2.263752 2.175303 1.359942 0.000000 10 N 3.553725 3.470362 2.400329 1.327961 0.000000 11 C 4.004379 4.302620 3.493885 2.181305 1.315339 12 N 3.705573 4.383303 3.966288 2.622443 2.372174 13 H 3.899670 2.654953 2.054825 3.334956 4.011278 14 H 4.145132 5.273464 5.436535 4.308736 4.557516 15 C 3.157228 4.433560 5.115900 4.420915 5.213014 16 H 2.087195 1.071577 2.129517 3.193910 4.443852 17 H 5.078481 5.325013 4.404728 3.164128 2.034506 18 H 4.191447 3.231867 2.058684 2.768989 2.949018 19 H 4.597790 3.836336 2.592520 2.830851 2.588398 20 C 4.491993 5.764571 6.486740 5.773678 6.490926 21 C 4.829490 6.016864 6.692970 6.012489 6.698391 22 C 6.322038 7.497446 8.201304 7.522308 8.160796 23 O 6.980824 8.053657 8.692717 8.052659 8.639856 24 H 2.406606 3.666170 4.540865 4.093612 5.093617 25 H 3.485487 4.697809 5.402740 4.760887 5.546068 26 H 4.901778 6.148321 7.033902 6.470889 7.303935 27 H 5.267259 6.542761 7.133325 6.271542 6.816898 28 H 4.813931 5.947886 6.416469 5.599376 6.115859 29 H 4.378911 5.479969 6.276249 5.793622 6.629050 30 H 6.627026 7.802565 8.647264 8.078106 8.830097 31 H 6.911522 8.126959 8.737212 7.927017 8.437965 32 H 6.758000 7.755949 8.464322 7.958449 8.640968 11 12 13 14 15 11 C 0.000000 12 N 1.320417 0.000000 13 H 5.278042 5.952976 0.000000 14 H 3.656226 2.337749 7.487017 0.000000 15 C 4.785740 3.655777 7.007800 2.105366 0.000000 16 H 5.352031 5.452269 2.523019 6.221156 5.144330 17 H 1.075221 2.029064 6.023902 4.261401 5.671162 18 H 4.225400 5.129784 1.762877 7.002557 6.991826 19 H 3.770088 4.805539 2.784837 6.818408 7.042880 20 C 5.925557 4.696077 8.355936 2.662077 1.526879 21 C 6.163480 5.013711 8.495916 3.282410 2.562623 22 C 7.551362 6.371128 9.970327 4.479979 3.915060 23 O 8.068402 6.991522 10.368477 5.382402 4.996505 24 H 4.926601 3.980626 6.301644 2.945913 1.078047 25 H 5.142907 4.059704 7.238506 2.567679 1.088028 26 H 6.836223 5.639848 8.794975 3.644569 2.125215 27 H 6.069279 4.768249 9.081218 2.478083 2.149938 28 H 5.484232 4.364188 8.276036 2.857117 2.823543 29 H 6.300025 5.281117 7.932034 3.895050 2.778120 30 H 8.295422 7.106883 10.345909 5.139625 4.198960 31 H 7.680514 6.441587 10.599831 4.394229 4.220639 32 H 8.205296 7.203013 10.018786 5.758448 5.124040 16 17 18 19 20 16 H 0.000000 17 H 6.357382 0.000000 18 H 3.596825 4.797416 0.000000 19 H 4.364793 4.173659 2.247208 0.000000 20 C 6.406019 6.713176 8.277329 8.483175 0.000000 21 C 6.635245 6.920634 8.267570 8.833450 1.529346 22 C 8.059047 8.229836 9.731400 10.346708 2.539412 23 O 8.586590 8.697453 10.015602 10.875010 3.786949 24 H 4.262894 5.911353 6.438665 6.723307 2.153849 25 H 5.352870 6.005276 7.372909 7.138524 2.149646 26 H 6.648141 7.668445 8.908957 9.114128 1.087601 27 H 7.262550 6.730202 8.892009 8.914584 1.089455 28 H 6.680557 6.154026 7.830216 8.413689 2.162949 29 H 5.976328 7.147984 7.823469 8.595897 2.149699 30 H 8.257692 9.036409 10.278710 10.878830 2.778546 31 H 8.770574 8.258720 10.270878 10.721750 2.784145 32 H 8.195677 8.901393 9.747524 10.759394 4.052745 21 22 23 24 25 21 C 0.000000 22 C 1.524206 0.000000 23 O 2.434972 1.402553 0.000000 24 H 2.776572 4.192806 5.123006 0.000000 25 H 3.485652 4.682327 5.881657 1.743874 0.000000 26 H 2.155931 2.763040 4.081133 2.501875 2.385790 27 H 2.157439 2.775012 4.065410 3.045873 2.500978 28 H 1.084438 2.134239 2.645294 3.113800 3.833130 29 H 1.089719 2.144955 2.702504 2.551984 3.732840 30 H 2.159302 1.089478 2.056770 4.392214 4.811666 31 H 2.153234 1.083010 1.991485 4.732548 4.882097 32 H 2.636732 1.935813 0.947109 5.049909 6.041421 26 27 28 29 30 26 H 0.000000 27 H 1.738943 0.000000 28 H 3.057099 2.514762 0.000000 29 H 2.503991 3.051409 1.743606 0.000000 30 H 2.556699 3.107015 3.042343 2.500649 0.000000 31 H 3.099766 2.577857 2.485897 3.045265 1.748331 32 H 4.255304 4.546555 2.943468 2.503509 2.313815 31 32 31 H 0.000000 32 H 2.790952 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.255897 -1.141519 -0.695623 2 8 0 5.137407 -0.466590 0.122308 3 7 0 -1.200278 0.973402 0.756151 4 6 0 0.074335 1.011070 0.333073 5 6 0 0.950029 -0.085813 0.238250 6 7 0 0.860550 -1.436814 0.540181 7 6 0 2.009088 -1.910125 0.234431 8 7 0 2.879172 -0.981925 -0.273969 9 6 0 2.204869 0.199000 -0.260753 10 7 0 2.675480 1.381688 -0.639241 11 6 0 1.766906 2.322493 -0.499616 12 7 0 0.531002 2.206671 -0.049474 13 1 0 4.498061 -2.191617 -0.645656 14 1 0 -1.607553 1.880224 0.836576 15 6 0 -1.854919 -0.115187 1.460844 16 1 0 2.299450 -2.935862 0.343197 17 1 0 2.063160 3.316544 -0.782804 18 1 0 4.332566 -0.804676 -1.721176 19 1 0 5.010607 0.467806 0.002481 20 6 0 -3.364638 -0.079433 1.235385 21 6 0 -3.782942 -0.343001 -0.211838 22 6 0 -5.296569 -0.345581 -0.391090 23 8 0 -5.679307 -0.531490 -1.727542 24 1 0 -1.445211 -1.048498 1.109768 25 1 0 -1.646393 -0.052249 2.526846 26 1 0 -3.811909 -0.824428 1.889454 27 1 0 -3.756449 0.882766 1.563363 28 1 0 -3.357178 0.403836 -0.872872 29 1 0 -3.383485 -1.305571 -0.530242 30 1 0 -5.751538 -1.102333 0.247103 31 1 0 -5.709722 0.611315 -0.096873 32 1 0 -5.393028 -1.385203 -2.021199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0424783 0.1926163 0.1798320 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1197.9482421457 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.60D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999865 0.016426 0.000892 0.000494 Ang= 1.89 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) = -809.388088246 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0013 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 -0.000037387 0.000087298 0.000063160 2 8 0.000076194 0.000011195 0.000015759 3 7 0.000098298 -0.000066866 0.000295368 4 6 -0.000454498 -0.000197213 -0.000181918 5 6 0.000082794 0.000061852 0.000042065 6 7 -0.000055773 -0.000005494 0.000105739 7 6 -0.000039914 0.000001557 -0.000183900 8 7 -0.000044618 -0.000015999 0.000083358 9 6 0.000007559 -0.000031925 -0.000060970 10 7 0.000060269 -0.000319356 -0.000056285 11 6 -0.000119898 0.000359054 0.000039295 12 7 0.000308006 0.000133829 0.000042851 13 1 -0.000064162 0.000027038 -0.000052099 14 1 0.000029119 -0.000030939 -0.000070029 15 6 0.000092843 0.000054717 -0.000098438 16 1 -0.000006418 0.000025100 0.000012653 17 1 0.000000746 -0.000031470 0.000007262 18 1 0.000062158 -0.000032254 0.000005945 19 1 0.000018266 0.000023251 0.000025888 20 6 -0.000093846 0.000008192 0.000033029 21 6 0.000044692 -0.000043269 -0.000047253 22 6 -0.000038125 0.000016951 0.000047518 23 8 0.000035369 0.000029482 -0.000021449 24 1 -0.000003893 -0.000052109 -0.000024682 25 1 0.000046005 0.000020140 0.000001446 26 1 -0.000007084 -0.000011806 -0.000014050 27 1 0.000024869 -0.000011305 -0.000005459 28 1 -0.000000940 0.000022862 0.000006245 29 1 -0.000012977 0.000003134 0.000008415 30 1 0.000006779 -0.000012582 -0.000003502 31 1 0.000000888 0.000004650 0.000002273 32 1 -0.000015321 -0.000027715 -0.000018235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454498 RMS 0.000097870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311869 RMS 0.000051381 Search for a local minimum. Step number 29 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 DE= -3.18D-06 DEPred=-2.75D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 4.2426D+00 2.7221D-01 Trust test= 1.16D+00 RLast= 9.07D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00152 0.00249 0.00269 0.00319 Eigenvalues --- 0.00417 0.00553 0.00849 0.01334 0.01462 Eigenvalues --- 0.01783 0.02077 0.02201 0.02269 0.02399 Eigenvalues --- 0.02808 0.03340 0.03483 0.03622 0.04425 Eigenvalues --- 0.04721 0.04775 0.04846 0.05441 0.05725 Eigenvalues --- 0.06011 0.06681 0.07156 0.08199 0.08298 Eigenvalues --- 0.08529 0.09295 0.11739 0.11990 0.12198 Eigenvalues --- 0.12382 0.12888 0.14001 0.15408 0.15633 Eigenvalues --- 0.15701 0.16065 0.16929 0.17807 0.19753 Eigenvalues --- 0.21342 0.21943 0.22119 0.22215 0.22772 Eigenvalues --- 0.23549 0.23776 0.24974 0.25837 0.27399 Eigenvalues --- 0.27721 0.28600 0.28986 0.29424 0.31282 Eigenvalues --- 0.33670 0.33725 0.33741 0.33768 0.33835 Eigenvalues --- 0.33874 0.33921 0.33930 0.34078 0.34858 Eigenvalues --- 0.35227 0.37634 0.38141 0.38377 0.38725 Eigenvalues --- 0.39631 0.40834 0.41775 0.42282 0.45406 Eigenvalues --- 0.46968 0.49282 0.49867 0.50012 0.51573 Eigenvalues --- 0.60365 0.62485 0.67467 0.70459 0.80779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.96413264D-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. 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: 1.52554 -0.00331 -0.84331 0.32109 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02063333 RMS(Int)= 0.00005727 Iteration 2 RMS(Cart)= 0.00015817 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60590 0.00008 -0.00033 0.00019 -0.00014 2.60577 R2 2.73758 -0.00002 0.00070 -0.00032 0.00037 2.73796 R3 2.03867 0.00001 -0.00004 0.00002 -0.00002 2.03865 R4 2.04501 0.00002 -0.00006 0.00004 -0.00002 2.04499 R5 1.79627 0.00003 0.00006 0.00000 0.00007 1.79633 R6 2.53889 -0.00023 -0.00020 -0.00020 -0.00040 2.53848 R7 1.88468 -0.00005 -0.00005 -0.00004 -0.00009 1.88459 R8 2.74510 -0.00007 -0.00014 -0.00008 -0.00022 2.74488 R9 2.65840 -0.00012 0.00069 -0.00046 0.00022 2.65862 R10 2.52429 0.00031 -0.00044 0.00062 0.00018 2.52447 R11 2.62146 0.00001 -0.00024 0.00014 -0.00010 2.62136 R12 2.60806 -0.00004 -0.00009 0.00008 -0.00001 2.60804 R13 2.41756 -0.00001 0.00049 -0.00020 0.00028 2.41784 R14 2.58904 0.00006 -0.00082 0.00039 -0.00044 2.58861 R15 2.02499 -0.00002 0.00002 -0.00005 -0.00002 2.02496 R16 2.56992 -0.00011 0.00054 -0.00029 0.00025 2.57017 R17 2.50948 -0.00003 0.00009 -0.00014 -0.00005 2.50944 R18 2.48563 0.00029 -0.00033 0.00047 0.00014 2.48577 R19 2.49523 -0.00007 0.00029 -0.00028 0.00001 2.49524 R20 2.03187 -0.00002 -0.00003 -0.00001 -0.00004 2.03183 R21 2.88538 0.00003 0.00023 0.00007 0.00029 2.88568 R22 2.03721 0.00006 -0.00015 0.00014 -0.00000 2.03721 R23 2.05608 -0.00002 -0.00001 -0.00006 -0.00007 2.05600 R24 2.89004 0.00003 -0.00036 0.00017 -0.00020 2.88985 R25 2.05527 0.00001 0.00009 0.00001 0.00010 2.05537 R26 2.05877 -0.00001 0.00009 -0.00007 0.00001 2.05879 R27 2.88033 0.00001 -0.00004 0.00002 -0.00002 2.88031 R28 2.04929 0.00001 0.00009 -0.00001 0.00008 2.04937 R29 2.05927 -0.00001 0.00010 -0.00005 0.00005 2.05932 R30 2.65044 0.00004 -0.00014 0.00014 -0.00000 2.65044 R31 2.05881 -0.00000 0.00008 -0.00003 0.00004 2.05886 R32 2.04659 0.00001 0.00006 -0.00002 0.00004 2.04663 R33 1.78978 0.00003 0.00004 0.00001 0.00005 1.78983 A1 1.96161 0.00007 -0.00013 0.00021 0.00008 1.96169 A2 1.88120 0.00006 -0.00025 0.00026 0.00001 1.88122 A3 1.94386 -0.00008 0.00041 -0.00035 0.00006 1.94392 A4 1.88292 -0.00011 -0.00005 -0.00029 -0.00034 1.88257 A5 1.88480 0.00006 -0.00040 0.00038 -0.00002 1.88479 A6 1.90813 -0.00001 0.00043 -0.00024 0.00019 1.90832 A7 1.89767 0.00004 0.00012 -0.00010 0.00002 1.89769 A8 1.96852 0.00003 0.00054 0.00026 0.00076 1.96928 A9 2.21594 -0.00011 0.00239 -0.00047 0.00187 2.21782 A10 2.04679 0.00009 0.00015 0.00058 0.00068 2.04748 A11 2.20176 -0.00006 0.00032 -0.00003 0.00029 2.20205 A12 2.02596 0.00005 -0.00019 0.00009 -0.00010 2.02587 A13 2.05531 0.00001 -0.00013 -0.00006 -0.00018 2.05512 A14 2.35257 -0.00008 0.00010 -0.00019 -0.00009 2.35248 A15 2.01467 0.00004 -0.00025 0.00021 -0.00004 2.01463 A16 1.91593 0.00003 0.00015 -0.00002 0.00014 1.91607 A17 1.82388 -0.00003 -0.00013 0.00001 -0.00012 1.82376 A18 1.99126 -0.00002 0.00009 -0.00004 0.00005 1.99131 A19 2.18115 -0.00000 -0.00072 0.00030 -0.00042 2.18072 A20 2.11074 0.00002 0.00062 -0.00025 0.00037 2.11111 A21 2.26127 0.00008 -0.00024 0.00017 -0.00007 2.26120 A22 2.17694 -0.00010 0.00004 -0.00010 -0.00007 2.17687 A23 1.84399 0.00003 0.00008 0.00003 0.00010 1.84410 A24 1.84953 -0.00000 -0.00021 0.00004 -0.00017 1.84936 A25 2.22567 0.00004 0.00025 -0.00003 0.00022 2.22589 A26 2.20792 -0.00004 -0.00004 -0.00002 -0.00005 2.20786 A27 1.94117 -0.00001 -0.00006 -0.00005 -0.00011 1.94106 A28 2.23953 -0.00005 -0.00008 0.00003 -0.00004 2.23948 A29 2.02972 -0.00000 0.00009 -0.00019 -0.00010 2.02962 A30 2.01393 0.00005 -0.00002 0.00016 0.00014 2.01408 A31 2.08993 -0.00004 0.00026 -0.00010 0.00016 2.09009 A32 1.93522 0.00009 0.00063 0.00033 0.00096 1.93618 A33 1.89602 -0.00001 -0.00009 -0.00001 -0.00010 1.89592 A34 1.92364 -0.00007 -0.00073 -0.00034 -0.00107 1.92257 A35 1.92619 -0.00004 0.00013 -0.00011 0.00002 1.92621 A36 1.91009 0.00001 -0.00010 0.00013 0.00003 1.91011 A37 1.87162 0.00001 0.00014 -0.00001 0.00012 1.87175 A38 1.98902 -0.00003 -0.00036 -0.00003 -0.00038 1.98864 A39 1.87736 0.00001 0.00029 0.00011 0.00040 1.87776 A40 1.90903 -0.00000 -0.00013 -0.00011 -0.00024 1.90879 A41 1.91618 0.00000 0.00032 -0.00004 0.00027 1.91645 A42 1.91636 0.00001 0.00013 -0.00012 0.00001 1.91636 A43 1.85046 0.00001 -0.00024 0.00021 -0.00002 1.85043 A44 1.96405 -0.00000 0.00055 -0.00018 0.00037 1.96442 A45 1.92917 0.00000 -0.00023 -0.00003 -0.00026 1.92891 A46 1.90548 -0.00000 0.00004 0.00003 0.00007 1.90555 A47 1.89586 -0.00001 -0.00008 -0.00005 -0.00013 1.89573 A48 1.90516 0.00000 -0.00013 0.00005 -0.00008 1.90508 A49 1.86116 0.00001 -0.00018 0.00019 0.00001 1.86117 A50 1.96414 -0.00002 -0.00008 0.00000 -0.00008 1.96406 A51 1.92516 -0.00000 0.00005 -0.00004 0.00000 1.92516 A52 1.92345 0.00000 0.00004 -0.00003 0.00001 1.92346 A53 1.93066 0.00001 0.00005 0.00002 0.00007 1.93073 A54 1.84614 0.00001 0.00013 -0.00005 0.00008 1.84622 A55 1.87054 0.00000 -0.00018 0.00010 -0.00008 1.87046 A56 1.90968 -0.00000 0.00000 -0.00004 -0.00004 1.90964 D1 -1.19584 -0.00004 0.00076 -0.00136 -0.00061 -1.19645 D2 3.01481 0.00001 0.00106 -0.00131 -0.00025 3.01457 D3 0.92180 0.00003 0.00044 -0.00097 -0.00053 0.92127 D4 -1.96661 -0.00003 0.00179 -0.00138 0.00041 -1.96620 D5 1.12033 -0.00002 -0.00165 0.00114 -0.00051 1.11982 D6 0.10492 0.00001 0.00137 -0.00112 0.00026 0.10518 D7 -3.09132 0.00003 -0.00207 0.00141 -0.00067 -3.09199 D8 2.16550 -0.00002 0.00164 -0.00135 0.00029 2.16579 D9 -1.03074 -0.00000 -0.00180 0.00117 -0.00063 -1.03138 D10 3.03377 0.00001 0.00474 0.00015 0.00489 3.03867 D11 -0.12718 0.00002 0.00495 0.00031 0.00526 -0.12192 D12 0.24556 -0.00005 -0.00508 -0.00121 -0.00630 0.23926 D13 -2.91540 -0.00004 -0.00487 -0.00106 -0.00593 -2.92133 D14 -2.70520 0.00004 0.02425 0.00092 0.02517 -2.68003 D15 -0.58562 0.00004 0.02475 0.00098 0.02573 -0.55989 D16 1.46025 0.00001 0.02445 0.00077 0.02522 1.48547 D17 0.80354 -0.00001 0.01394 -0.00043 0.01351 0.81705 D18 2.92312 -0.00001 0.01444 -0.00037 0.01407 2.93719 D19 -1.31419 -0.00004 0.01414 -0.00058 0.01356 -1.30063 D20 -0.03529 0.00000 0.00077 0.00036 0.00113 -0.03416 D21 3.11204 0.00001 0.00016 0.00011 0.00027 3.11231 D22 3.12596 -0.00000 0.00056 0.00020 0.00075 3.12671 D23 -0.00990 0.00000 -0.00005 -0.00005 -0.00010 -0.01000 D24 -3.12168 -0.00001 -0.00036 -0.00021 -0.00057 -3.12225 D25 0.00224 -0.00000 -0.00016 -0.00007 -0.00023 0.00201 D26 -3.13305 -0.00002 -0.00026 -0.00008 -0.00033 -3.13338 D27 0.00304 -0.00003 0.00033 0.00016 0.00049 0.00353 D28 -3.13735 -0.00001 0.00060 -0.00062 -0.00002 -3.13737 D29 0.01680 0.00000 0.00028 0.00004 0.00032 0.01712 D30 0.00856 -0.00001 0.00014 -0.00080 -0.00066 0.00790 D31 -3.12047 0.00001 -0.00018 -0.00015 -0.00032 -3.12080 D32 -0.01404 0.00005 -0.00070 0.00057 -0.00013 -0.01417 D33 3.13684 -0.00001 -0.00001 -0.00017 -0.00018 3.13666 D34 3.11467 -0.00005 -0.00213 0.00106 -0.00107 3.11360 D35 0.01972 -0.00006 0.00080 -0.00108 -0.00028 0.01944 D36 -0.03580 0.00001 -0.00280 0.00178 -0.00103 -0.03682 D37 -3.13075 -0.00000 0.00014 -0.00037 -0.00023 -3.13098 D38 -3.11385 0.00002 0.00224 -0.00094 0.00130 -3.11255 D39 0.01535 0.00001 0.00256 -0.00159 0.00097 0.01632 D40 -0.01600 0.00004 -0.00053 0.00108 0.00056 -0.01545 D41 3.11320 0.00002 -0.00021 0.00044 0.00023 3.11342 D42 -0.01339 -0.00001 -0.00025 0.00009 -0.00016 -0.01355 D43 -3.13996 0.00001 -0.00063 0.00087 0.00024 -3.13972 D44 0.00392 0.00001 -0.00001 -0.00023 -0.00024 0.00368 D45 3.14080 -0.00001 0.00022 -0.00009 0.00013 3.14093 D46 0.00102 -0.00000 0.00021 0.00023 0.00044 0.00146 D47 -3.13589 0.00001 -0.00002 0.00009 0.00007 -3.13582 D48 1.14662 0.00001 0.00168 -0.00131 0.00037 1.14699 D49 -3.00800 0.00000 0.00206 -0.00130 0.00076 -3.00725 D50 -1.00567 0.00002 0.00187 -0.00105 0.00082 -1.00486 D51 -0.95514 -0.00001 0.00129 -0.00144 -0.00015 -0.95528 D52 1.17343 -0.00001 0.00167 -0.00143 0.00024 1.17367 D53 -3.10743 0.00000 0.00148 -0.00118 0.00030 -3.10713 D54 -3.01088 -0.00001 0.00110 -0.00143 -0.00033 -3.01121 D55 -0.88231 -0.00001 0.00148 -0.00142 0.00006 -0.88225 D56 1.12002 -0.00000 0.00129 -0.00117 0.00012 1.12014 D57 3.10842 0.00001 0.00128 -0.00024 0.00104 3.10946 D58 -1.05172 -0.00000 0.00139 -0.00044 0.00094 -1.05077 D59 0.99026 0.00001 0.00106 -0.00021 0.00085 0.99111 D60 1.00140 0.00001 0.00092 -0.00033 0.00059 1.00199 D61 3.12445 -0.00000 0.00103 -0.00053 0.00049 3.12494 D62 -1.11675 0.00001 0.00069 -0.00030 0.00040 -1.11636 D63 -1.02646 -0.00001 0.00095 -0.00050 0.00046 -1.02601 D64 1.09659 -0.00002 0.00106 -0.00070 0.00036 1.09694 D65 3.13857 -0.00001 0.00073 -0.00046 0.00026 3.13883 D66 3.09792 -0.00000 0.00054 -0.00041 0.00012 3.09805 D67 -1.02003 -0.00001 0.00057 -0.00041 0.00016 -1.01987 D68 1.04193 0.00000 0.00040 -0.00033 0.00007 1.04200 D69 0.95604 0.00001 0.00053 -0.00022 0.00030 0.95634 D70 3.12128 0.00000 0.00056 -0.00022 0.00034 3.12162 D71 -1.09996 0.00001 0.00039 -0.00014 0.00025 -1.09971 D72 -1.06693 -0.00000 0.00086 -0.00046 0.00041 -1.06652 D73 1.09831 -0.00001 0.00090 -0.00046 0.00044 1.09875 D74 -3.12292 -0.00000 0.00073 -0.00038 0.00035 -3.12257 D75 1.10711 0.00001 0.00141 0.00012 0.00153 1.10864 D76 -1.05508 0.00002 0.00137 0.00016 0.00153 -1.05355 D77 -3.07494 0.00000 0.00149 0.00005 0.00154 -3.07339 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.073255 0.001800 NO RMS Displacement 0.020689 0.001200 NO Predicted change in Energy=-1.475701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.702388 -5.216080 0.850722 2 8 0 7.306653 -5.296294 2.087586 3 7 0 2.765615 -0.671378 1.298324 4 6 0 3.958779 -1.288011 1.322823 5 6 0 4.192341 -2.654365 1.082324 6 7 0 3.387394 -3.748978 0.802839 7 6 0 4.203936 -4.728379 0.697648 8 7 0 5.518140 -4.381534 0.867962 9 6 0 5.514650 -3.046810 1.129309 10 7 0 6.574259 -2.290334 1.390819 11 6 0 6.225849 -1.039472 1.601233 12 7 0 5.015321 -0.512460 1.581369 13 1 0 6.401233 -6.212069 0.565881 14 1 0 2.816300 0.281240 1.589054 15 6 0 1.455602 -1.298829 1.296477 16 1 0 3.923918 -5.741095 0.487306 17 1 0 7.023888 -0.353521 1.821811 18 1 0 7.379801 -4.819684 0.105698 19 1 0 7.677699 -4.447702 2.301634 20 6 0 0.418787 -0.395283 0.632807 21 6 0 0.660293 -0.165657 -0.859684 22 6 0 -0.416546 0.702968 -1.499277 23 8 0 -0.165079 0.959532 -2.855038 24 1 0 1.524581 -2.238485 0.772575 25 1 0 1.144295 -1.519720 2.315309 26 1 0 -0.557656 -0.850460 0.782364 27 1 0 0.387443 0.561426 1.153052 28 1 0 1.624612 0.303577 -1.020931 29 1 0 0.692597 -1.128303 -1.369401 30 1 0 -1.396982 0.245553 -1.370716 31 1 0 -0.450330 1.672308 -1.017409 32 1 0 -0.184777 0.145300 -3.338470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378913 0.000000 3 N 6.029332 6.529457 0.000000 4 C 4.814561 5.278206 1.343308 0.000000 5 C 3.593933 4.205862 2.452436 1.406881 0.000000 6 N 3.625447 4.405150 3.178637 2.579384 1.387165 7 C 2.550205 3.446927 4.346128 3.505293 2.109417 8 N 1.448865 2.350116 4.639705 3.494051 2.187877 9 C 2.488788 3.031459 3.637092 2.356175 1.380117 10 N 2.977938 3.171385 4.139486 2.801787 2.429243 11 C 4.270176 4.418733 3.492917 2.297584 2.648074 12 N 5.050157 5.328370 2.273004 1.335892 2.348212 13 H 1.078806 1.993493 6.667342 5.548413 4.219380 14 H 6.772543 7.177790 0.997283 1.959256 3.281469 15 C 6.562950 7.130244 1.452526 2.503339 3.061549 16 H 2.850896 3.768506 5.263216 4.530923 3.154996 17 H 4.968990 4.957983 4.302088 3.243017 3.722685 18 H 1.082163 2.039703 6.318347 5.065323 3.975211 19 H 1.909654 0.950578 6.276609 4.977156 4.104935 20 C 7.922828 8.577819 2.454942 3.715457 4.420998 21 C 8.058485 8.898535 3.056981 4.111329 4.737133 22 C 9.551799 10.416551 4.454385 5.574201 6.259249 23 O 9.951530 10.926649 5.338469 6.285871 6.895665 24 H 5.973431 6.671717 2.066978 2.670486 2.717692 25 H 6.833776 7.231115 2.093471 2.993332 3.478255 26 H 8.471810 9.127781 3.367850 4.569653 5.089845 27 H 8.564433 9.113819 2.682650 4.025379 4.982326 28 H 7.730039 8.561952 2.762493 3.670786 4.445935 29 H 7.599767 8.548020 3.409244 4.235744 4.537404 30 H 10.018185 10.882333 5.029090 6.187984 6.757771 31 H 10.104513 10.879944 4.604105 5.803483 6.684563 32 H 9.681258 10.731940 5.556225 6.399303 6.822075 6 7 8 9 10 6 N 0.000000 7 C 1.279465 0.000000 8 N 2.223611 1.369832 0.000000 9 C 2.263811 2.175311 1.360074 0.000000 10 N 3.553796 3.470300 2.400393 1.327936 0.000000 11 C 4.004457 4.302630 3.493982 2.181266 1.315415 12 N 3.705577 4.383295 3.966297 2.622331 2.372221 13 H 3.899512 2.654584 2.054742 3.335018 4.011293 14 H 4.145713 5.274127 5.437036 4.309103 4.557909 15 C 3.158913 4.435510 5.117705 4.422585 5.214656 16 H 2.087092 1.071563 2.129518 3.194021 4.443917 17 H 5.078535 5.324965 4.404770 3.164043 2.034494 18 H 4.191864 3.231850 2.058835 2.769413 2.949245 19 H 4.597968 3.836480 2.592968 2.831187 2.588707 20 C 4.482054 5.753892 6.476796 5.765841 6.485031 21 C 4.800130 5.983403 6.660109 5.985142 6.674879 22 C 6.292021 7.461559 8.165567 7.493290 8.135347 23 O 6.940475 8.003886 8.642146 8.011562 8.602767 24 H 2.398454 3.658433 4.533241 4.086723 5.087648 25 H 3.505517 4.719504 5.423588 4.778976 5.561748 26 H 4.895431 6.141514 7.027881 6.466624 7.301210 27 H 5.263263 6.538734 7.130090 6.269624 6.816580 28 H 4.780872 5.909907 6.377910 5.566060 6.086371 29 H 4.341486 5.437163 6.234996 5.759898 6.600234 30 H 6.600824 7.770998 8.616294 8.053598 8.808943 31 H 6.887073 8.097679 8.707828 7.903130 8.417063 32 H 6.713884 7.700895 8.408897 7.914170 8.601340 11 12 13 14 15 11 C 0.000000 12 N 1.320422 0.000000 13 H 5.278112 5.952941 0.000000 14 H 3.656425 2.337885 7.487435 0.000000 15 C 4.787003 3.656657 7.009491 2.105640 0.000000 16 H 5.352100 5.452225 2.522911 6.221670 5.145976 17 H 1.075198 2.029142 6.023923 4.261559 5.672336 18 H 4.225900 5.130356 1.762980 7.003235 6.993605 19 H 3.770207 4.805535 2.784814 6.819373 7.045582 20 C 5.922397 4.694850 8.344407 2.668363 1.527035 21 C 6.147770 5.004526 8.458707 3.293084 2.562347 22 C 7.534631 6.361826 9.927977 4.490761 3.915146 23 O 8.043527 6.977465 10.307812 5.394317 4.996186 24 H 4.922014 3.977257 6.293952 2.946895 1.078046 25 H 5.153905 4.066704 7.260443 2.562519 1.087990 26 H 6.835365 5.640100 8.787483 3.648983 2.125689 27 H 6.070480 4.770109 9.076931 2.483536 2.149903 28 H 5.463598 4.351413 8.233330 2.869258 2.822525 29 H 6.280879 5.269939 7.885336 3.905046 2.778158 30 H 8.281988 7.099790 10.308416 5.149103 4.199556 31 H 7.666968 6.434299 10.564759 4.404497 4.220699 32 H 8.179271 7.188775 9.951664 5.771086 5.124362 16 17 18 19 20 16 H 0.000000 17 H 6.357411 0.000000 18 H 3.596908 4.797742 0.000000 19 H 4.365262 4.173730 2.247053 0.000000 20 C 6.394124 6.711395 8.264918 8.479320 0.000000 21 C 6.599329 6.908043 8.230657 8.807600 1.529242 22 C 8.019482 8.216195 9.688068 10.319551 2.539630 23 O 8.531680 8.676305 9.954421 10.832295 3.787016 24 H 4.255171 5.907315 6.433577 6.714129 2.153997 25 H 5.374747 6.014414 7.392812 7.159514 2.149774 26 H 6.640021 7.668586 8.900328 9.114242 1.087656 27 H 7.257524 6.732516 8.885177 8.919554 1.089463 28 H 6.640757 6.137193 7.787123 8.381763 2.162699 29 H 5.930148 7.132277 7.779519 8.560757 2.149681 30 H 8.222176 9.025640 10.240524 10.856456 2.778812 31 H 8.738236 8.247975 10.233195 10.702122 2.784513 32 H 8.134346 8.879311 9.681745 10.710974 4.053093 21 22 23 24 25 21 C 0.000000 22 C 1.524195 0.000000 23 O 2.434898 1.402551 0.000000 24 H 2.776306 4.193022 5.122679 0.000000 25 H 3.485444 4.682695 5.881636 1.743923 0.000000 26 H 2.156079 2.763863 4.081775 2.502483 2.386308 27 H 2.157359 2.775118 4.065532 3.045873 2.500967 28 H 1.084478 2.134164 2.645226 3.112675 3.832181 29 H 1.089744 2.144906 2.702180 2.552012 3.732871 30 H 2.159312 1.089501 2.056834 4.393139 4.812593 31 H 2.153248 1.083032 1.991557 4.732718 4.882507 32 H 2.637275 1.935806 0.947137 5.050250 6.041849 26 27 28 29 30 26 H 0.000000 27 H 1.738977 0.000000 28 H 3.057118 2.514612 0.000000 29 H 2.504082 3.051405 1.743664 0.000000 30 H 2.557629 3.106984 3.042326 2.500764 0.000000 31 H 3.100817 2.578143 2.485724 3.045259 1.748316 32 H 4.255802 4.546907 2.944474 2.503813 2.313342 31 32 31 H 0.000000 32 H 2.790985 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.238721 -1.162996 -0.687572 2 8 0 5.127582 -0.479190 0.114761 3 7 0 -1.198737 1.001364 0.762408 4 6 0 0.073076 1.025731 0.330697 5 6 0 0.943144 -0.076760 0.248174 6 7 0 0.848922 -1.422367 0.571734 7 6 0 1.993495 -1.905985 0.266617 8 7 0 2.864766 -0.990275 -0.261401 9 6 0 2.196095 0.194073 -0.263183 10 7 0 2.670085 1.368192 -0.663423 11 6 0 1.766832 2.315561 -0.533259 12 7 0 0.533136 2.212830 -0.073960 13 1 0 4.476079 -2.213304 -0.621721 14 1 0 -1.603124 1.910724 0.826503 15 6 0 -1.858441 -0.073681 1.482757 16 1 0 2.279278 -2.931341 0.389993 17 1 0 2.066093 3.303438 -0.834244 18 1 0 4.311521 -0.843118 -1.718812 19 1 0 5.004820 0.453775 -0.019797 20 6 0 -3.365545 -0.050072 1.237978 21 6 0 -3.764141 -0.348565 -0.207914 22 6 0 -5.275219 -0.361054 -0.407062 23 8 0 -5.639376 -0.579439 -1.743792 24 1 0 -1.440365 -1.012903 1.158321 25 1 0 -1.663384 0.014854 2.549451 26 1 0 -3.818099 -0.781669 1.903527 27 1 0 -3.765260 0.917782 1.538673 28 1 0 -3.332364 0.384590 -0.880332 29 1 0 -3.357150 -1.316666 -0.498915 30 1 0 -5.736020 -1.104476 0.242552 31 1 0 -5.695609 0.600848 -0.140651 32 1 0 -5.347371 -1.439216 -2.013208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0306689 0.1937938 0.1809673 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1198.5313156540 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.60D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999964 0.008486 0.000529 0.000197 Ang= 0.97 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) = -809.388090351 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0013 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 -0.000167486 0.000126989 0.000014628 2 8 0.000098268 0.000061990 0.000047663 3 7 0.000152422 -0.000084513 0.000161933 4 6 -0.000439117 -0.000181583 -0.000144927 5 6 0.000127735 0.000150264 -0.000035007 6 7 0.000092769 -0.000144554 0.000122985 7 6 -0.000287988 0.000059449 -0.000165785 8 7 0.000179581 0.000036096 0.000093781 9 6 -0.000102362 -0.000160935 -0.000008436 10 7 0.000066817 -0.000222446 -0.000009683 11 6 -0.000156125 0.000251248 -0.000031792 12 7 0.000307803 0.000138848 0.000064645 13 1 -0.000034661 0.000014199 -0.000067175 14 1 0.000033864 -0.000015875 -0.000019898 15 6 0.000035941 -0.000008750 -0.000096344 16 1 0.000032520 0.000004581 0.000011480 17 1 -0.000003212 -0.000007265 0.000018518 18 1 0.000057370 -0.000035941 0.000000580 19 1 -0.000004635 -0.000009048 0.000022140 20 6 -0.000066908 0.000045464 0.000099425 21 6 0.000086729 -0.000047962 -0.000108722 22 6 -0.000059726 0.000020074 0.000097164 23 8 0.000014590 0.000003743 -0.000045343 24 1 0.000002100 0.000008693 0.000001780 25 1 0.000007657 0.000021957 0.000009069 26 1 0.000026540 -0.000031204 -0.000015453 27 1 0.000016074 -0.000007076 -0.000023717 28 1 -0.000022352 0.000012337 0.000013274 29 1 -0.000015256 0.000011869 0.000020030 30 1 0.000016057 -0.000006077 -0.000017181 31 1 0.000009056 -0.000005202 -0.000010464 32 1 -0.000004065 0.000000631 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439117 RMS 0.000101379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267897 RMS 0.000049291 Search for a local minimum. Step number 30 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 DE= -2.10D-06 DEPred=-1.48D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 4.2426D+00 1.5461D-01 Trust test= 1.43D+00 RLast= 5.15D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00159 0.00250 0.00268 0.00319 Eigenvalues --- 0.00320 0.00598 0.00856 0.01332 0.01472 Eigenvalues --- 0.01806 0.02079 0.02207 0.02276 0.02432 Eigenvalues --- 0.02815 0.03393 0.03482 0.03710 0.04414 Eigenvalues --- 0.04722 0.04779 0.04864 0.05436 0.05733 Eigenvalues --- 0.06001 0.06644 0.07162 0.08214 0.08312 Eigenvalues --- 0.08526 0.09305 0.11741 0.12022 0.12206 Eigenvalues --- 0.12432 0.12894 0.14004 0.15135 0.15674 Eigenvalues --- 0.15847 0.16067 0.16937 0.17553 0.19716 Eigenvalues --- 0.20976 0.21930 0.22089 0.22252 0.22832 Eigenvalues --- 0.23205 0.23790 0.24968 0.25825 0.27640 Eigenvalues --- 0.28026 0.28886 0.29042 0.29547 0.30863 Eigenvalues --- 0.33656 0.33725 0.33745 0.33765 0.33827 Eigenvalues --- 0.33877 0.33923 0.34019 0.34145 0.34911 Eigenvalues --- 0.35932 0.37842 0.38194 0.38387 0.38853 Eigenvalues --- 0.39732 0.41248 0.42182 0.42811 0.45810 Eigenvalues --- 0.46644 0.49320 0.49873 0.49946 0.51620 Eigenvalues --- 0.60537 0.62267 0.64604 0.70204 0.84734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.69219749D-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. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99750 -0.12058 -1.34513 0.28740 0.18080 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04095767 RMS(Int)= 0.00022552 Iteration 2 RMS(Cart)= 0.00060638 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60577 0.00010 -0.00032 0.00022 -0.00010 2.60567 R2 2.73796 -0.00013 0.00080 -0.00056 0.00023 2.73819 R3 2.03865 0.00001 -0.00002 0.00004 0.00002 2.03867 R4 2.04499 0.00002 0.00002 0.00000 0.00002 2.04501 R5 1.79633 -0.00000 0.00013 -0.00007 0.00007 1.79640 R6 2.53848 -0.00025 -0.00061 -0.00015 -0.00076 2.53773 R7 1.88459 -0.00002 -0.00006 0.00002 -0.00004 1.88455 R8 2.74488 -0.00005 -0.00040 0.00008 -0.00032 2.74456 R9 2.65862 -0.00008 0.00065 -0.00023 0.00042 2.65904 R10 2.52447 0.00027 0.00016 0.00020 0.00037 2.52484 R11 2.62136 0.00006 -0.00018 0.00017 -0.00001 2.62136 R12 2.60804 -0.00008 -0.00007 -0.00010 -0.00017 2.60787 R13 2.41784 -0.00013 0.00054 -0.00032 0.00021 2.41805 R14 2.58861 0.00014 -0.00089 0.00052 -0.00038 2.58823 R15 2.02496 -0.00002 -0.00002 -0.00000 -0.00002 2.02494 R16 2.57017 -0.00018 0.00043 -0.00030 0.00013 2.57030 R17 2.50944 0.00000 -0.00001 0.00005 0.00005 2.50948 R18 2.48577 0.00020 0.00009 0.00008 0.00017 2.48594 R19 2.49524 -0.00013 -0.00002 -0.00011 -0.00013 2.49511 R20 2.03183 -0.00000 -0.00007 0.00004 -0.00003 2.03180 R21 2.88568 -0.00001 0.00045 -0.00006 0.00039 2.88607 R22 2.03721 -0.00001 -0.00029 0.00003 -0.00026 2.03695 R23 2.05600 0.00000 0.00008 -0.00009 -0.00001 2.05599 R24 2.88985 0.00005 -0.00039 0.00021 -0.00018 2.88967 R25 2.05537 -0.00001 0.00016 -0.00004 0.00012 2.05549 R26 2.05879 -0.00002 0.00007 -0.00009 -0.00002 2.05877 R27 2.88031 0.00001 -0.00003 0.00003 -0.00000 2.88031 R28 2.04937 -0.00002 0.00008 -0.00007 0.00001 2.04937 R29 2.05932 -0.00002 0.00010 -0.00008 0.00002 2.05934 R30 2.65044 0.00005 -0.00003 0.00011 0.00007 2.65051 R31 2.05886 -0.00001 0.00008 -0.00007 0.00001 2.05887 R32 2.04663 -0.00001 0.00007 -0.00005 0.00002 2.04665 R33 1.78983 -0.00000 0.00008 -0.00004 0.00003 1.78986 A1 1.96169 0.00002 -0.00010 0.00005 -0.00005 1.96164 A2 1.88122 0.00007 0.00001 0.00019 0.00020 1.88142 A3 1.94392 -0.00006 0.00019 -0.00022 -0.00003 1.94389 A4 1.88257 -0.00006 -0.00037 0.00011 -0.00025 1.88232 A5 1.88479 0.00006 -0.00002 0.00007 0.00006 1.88484 A6 1.90832 -0.00002 0.00028 -0.00020 0.00008 1.90840 A7 1.89769 0.00004 0.00007 0.00005 0.00013 1.89782 A8 1.96928 -0.00002 0.00063 0.00001 0.00057 1.96985 A9 2.21782 -0.00003 0.00375 -0.00025 0.00342 2.22124 A10 2.04748 0.00005 0.00031 0.00032 0.00056 2.04804 A11 2.20205 0.00004 0.00101 0.00002 0.00103 2.20308 A12 2.02587 -0.00004 -0.00062 -0.00005 -0.00067 2.02519 A13 2.05512 0.00000 -0.00039 0.00004 -0.00035 2.05477 A14 2.35248 -0.00001 0.00012 -0.00004 0.00008 2.35256 A15 2.01463 0.00003 -0.00018 0.00016 -0.00002 2.01461 A16 1.91607 -0.00002 0.00007 -0.00013 -0.00005 1.91601 A17 1.82376 0.00002 -0.00009 0.00016 0.00007 1.82383 A18 1.99131 -0.00005 0.00004 -0.00016 -0.00012 1.99119 A19 2.18072 0.00006 -0.00079 0.00051 -0.00028 2.18045 A20 2.11111 -0.00000 0.00075 -0.00034 0.00041 2.11152 A21 2.26120 0.00009 0.00005 0.00009 0.00014 2.26134 A22 2.17687 -0.00010 -0.00024 -0.00002 -0.00025 2.17662 A23 1.84410 0.00002 0.00015 -0.00002 0.00013 1.84423 A24 1.84936 0.00004 -0.00017 0.00016 -0.00002 1.84934 A25 2.22589 0.00002 0.00046 -0.00013 0.00033 2.22622 A26 2.20786 -0.00006 -0.00029 -0.00002 -0.00031 2.20756 A27 1.94106 -0.00000 -0.00020 -0.00001 -0.00021 1.94085 A28 2.23948 -0.00002 -0.00011 0.00012 0.00001 2.23949 A29 2.02962 0.00001 -0.00004 -0.00002 -0.00006 2.02956 A30 2.01408 0.00001 0.00015 -0.00010 0.00005 2.01413 A31 2.09009 -0.00004 0.00042 -0.00018 0.00025 2.09033 A32 1.93618 0.00006 0.00145 0.00035 0.00180 1.93798 A33 1.89592 -0.00002 -0.00049 0.00021 -0.00029 1.89564 A34 1.92257 -0.00003 -0.00141 -0.00038 -0.00179 1.92078 A35 1.92621 -0.00002 0.00025 -0.00017 0.00009 1.92630 A36 1.91011 -0.00001 -0.00021 -0.00009 -0.00030 1.90981 A37 1.87175 0.00002 0.00036 0.00007 0.00043 1.87217 A38 1.98864 0.00001 -0.00069 0.00012 -0.00057 1.98807 A39 1.87776 -0.00002 0.00048 -0.00030 0.00018 1.87794 A40 1.90879 0.00001 -0.00018 0.00014 -0.00004 1.90875 A41 1.91645 -0.00000 0.00057 -0.00027 0.00030 1.91675 A42 1.91636 -0.00001 -0.00002 -0.00000 -0.00002 1.91634 A43 1.85043 0.00002 -0.00011 0.00032 0.00021 1.85065 A44 1.96442 -0.00005 0.00063 -0.00037 0.00026 1.96469 A45 1.92891 0.00001 -0.00059 0.00007 -0.00052 1.92840 A46 1.90555 0.00001 0.00009 0.00001 0.00010 1.90566 A47 1.89573 0.00001 -0.00006 -0.00001 -0.00007 1.89566 A48 1.90508 0.00002 -0.00017 0.00013 -0.00005 1.90503 A49 1.86117 0.00000 0.00007 0.00019 0.00027 1.86144 A50 1.96406 -0.00001 -0.00014 0.00003 -0.00011 1.96395 A51 1.92516 0.00000 0.00007 -0.00002 0.00005 1.92521 A52 1.92346 0.00000 0.00004 0.00003 0.00007 1.92353 A53 1.93073 -0.00000 0.00003 -0.00012 -0.00009 1.93064 A54 1.84622 0.00000 0.00013 -0.00006 0.00007 1.84629 A55 1.87046 0.00001 -0.00013 0.00015 0.00002 1.87048 A56 1.90964 -0.00000 -0.00007 -0.00002 -0.00009 1.90955 D1 -1.19645 -0.00001 0.00123 -0.00005 0.00119 -1.19526 D2 3.01457 0.00000 0.00174 -0.00034 0.00140 3.01597 D3 0.92127 0.00003 0.00127 -0.00008 0.00120 0.92247 D4 -1.96620 -0.00004 -0.00263 -0.00042 -0.00305 -1.96925 D5 1.11982 -0.00002 -0.00322 0.00075 -0.00247 1.11735 D6 0.10518 0.00002 -0.00291 -0.00009 -0.00300 0.10217 D7 -3.09199 0.00003 -0.00350 0.00108 -0.00242 -3.09441 D8 2.16579 -0.00001 -0.00278 -0.00023 -0.00302 2.16277 D9 -1.03138 0.00000 -0.00337 0.00094 -0.00243 -1.03381 D10 3.03867 -0.00000 0.00718 0.00012 0.00731 3.04598 D11 -0.12192 0.00000 0.00746 0.00010 0.00756 -0.11436 D12 0.23926 -0.00004 -0.00839 -0.00021 -0.00860 0.23065 D13 -2.92133 -0.00003 -0.00811 -0.00024 -0.00836 -2.92969 D14 -2.68003 0.00002 0.04733 0.00011 0.04744 -2.63259 D15 -0.55989 0.00002 0.04824 0.00026 0.04850 -0.51139 D16 1.48547 0.00001 0.04758 0.00025 0.04783 1.53330 D17 0.81705 -0.00001 0.03106 -0.00018 0.03087 0.84793 D18 2.93719 -0.00000 0.03197 -0.00003 0.03193 2.96913 D19 -1.30063 -0.00001 0.03131 -0.00004 0.03126 -1.26937 D20 -0.03416 -0.00001 0.00148 -0.00049 0.00099 -0.03317 D21 3.11231 0.00001 0.00036 0.00036 0.00072 3.11303 D22 3.12671 -0.00002 0.00120 -0.00046 0.00074 3.12746 D23 -0.01000 0.00001 0.00009 0.00039 0.00048 -0.00953 D24 -3.12225 -0.00001 -0.00061 -0.00007 -0.00068 -3.12293 D25 0.00201 0.00000 -0.00034 -0.00010 -0.00044 0.00157 D26 -3.13338 -0.00002 -0.00090 0.00021 -0.00069 -3.13408 D27 0.00353 -0.00005 0.00016 -0.00060 -0.00044 0.00309 D28 -3.13737 0.00000 0.00054 -0.00016 0.00038 -3.13699 D29 0.01712 -0.00000 0.00020 -0.00035 -0.00015 0.01697 D30 0.00790 0.00002 -0.00031 0.00048 0.00018 0.00808 D31 -3.12080 0.00002 -0.00064 0.00029 -0.00035 -3.12115 D32 -0.01417 0.00005 0.00004 0.00051 0.00054 -0.01362 D33 3.13666 0.00001 -0.00004 0.00001 -0.00003 3.13663 D34 3.11360 -0.00003 -0.00074 0.00078 0.00004 3.11364 D35 0.01944 -0.00004 -0.00023 -0.00022 -0.00045 0.01899 D36 -0.03682 0.00001 -0.00067 0.00125 0.00059 -0.03624 D37 -3.13098 0.00001 -0.00016 0.00026 0.00010 -3.13089 D38 -3.11255 -0.00000 0.00078 -0.00111 -0.00034 -3.11288 D39 0.01632 0.00000 0.00112 -0.00093 0.00019 0.01651 D40 -0.01545 0.00001 0.00031 -0.00017 0.00013 -0.01531 D41 3.11342 0.00002 0.00065 0.00001 0.00066 3.11408 D42 -0.01355 -0.00001 -0.00019 -0.00002 -0.00021 -0.01376 D43 -3.13972 -0.00002 -0.00060 -0.00024 -0.00084 -3.14056 D44 0.00368 0.00002 -0.00011 0.00038 0.00027 0.00395 D45 3.14093 -0.00002 0.00017 -0.00006 0.00011 3.14104 D46 0.00146 -0.00002 0.00038 -0.00033 0.00005 0.00151 D47 -3.13582 0.00002 0.00010 0.00011 0.00021 -3.13561 D48 1.14699 0.00001 0.00115 0.00053 0.00169 1.14867 D49 -3.00725 -0.00001 0.00177 0.00005 0.00183 -3.00542 D50 -1.00486 0.00001 0.00181 0.00034 0.00215 -1.00271 D51 -0.95528 -0.00000 0.00066 0.00015 0.00080 -0.95448 D52 1.17367 -0.00001 0.00127 -0.00033 0.00094 1.17461 D53 -3.10713 0.00000 0.00131 -0.00004 0.00127 -3.10586 D54 -3.01121 -0.00000 0.00019 0.00022 0.00041 -3.01079 D55 -0.88225 -0.00001 0.00081 -0.00026 0.00055 -0.88170 D56 1.12014 0.00000 0.00084 0.00003 0.00087 1.12101 D57 3.10946 -0.00001 0.00190 -0.00102 0.00087 3.11033 D58 -1.05077 -0.00002 0.00183 -0.00124 0.00060 -1.05018 D59 0.99111 -0.00000 0.00163 -0.00095 0.00068 0.99179 D60 1.00199 0.00001 0.00133 -0.00052 0.00081 1.00280 D61 3.12494 0.00000 0.00127 -0.00074 0.00054 3.12548 D62 -1.11636 0.00002 0.00107 -0.00045 0.00062 -1.11574 D63 -1.02601 -0.00000 0.00115 -0.00076 0.00039 -1.02561 D64 1.09694 -0.00001 0.00109 -0.00097 0.00012 1.09706 D65 3.13883 0.00000 0.00089 -0.00069 0.00020 3.13903 D66 3.09805 0.00000 0.00046 -0.00016 0.00031 3.09835 D67 -1.01987 -0.00001 0.00045 -0.00031 0.00015 -1.01972 D68 1.04200 0.00000 0.00036 -0.00012 0.00024 1.04224 D69 0.95634 0.00001 0.00083 0.00000 0.00084 0.95718 D70 3.12162 0.00000 0.00082 -0.00015 0.00067 3.12229 D71 -1.09971 0.00001 0.00073 0.00004 0.00077 -1.09894 D72 -1.06652 -0.00001 0.00088 -0.00029 0.00058 -1.06594 D73 1.09875 -0.00002 0.00087 -0.00045 0.00042 1.09917 D74 -3.12257 -0.00000 0.00078 -0.00026 0.00052 -3.12205 D75 1.10864 0.00000 0.00180 -0.00038 0.00142 1.11006 D76 -1.05355 0.00001 0.00178 -0.00028 0.00151 -1.05204 D77 -3.07339 -0.00000 0.00185 -0.00036 0.00148 -3.07191 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.151111 0.001800 NO RMS Displacement 0.041167 0.001200 NO Predicted change in Energy=-1.793236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.683694 -5.200926 0.805127 2 8 0 7.300339 -5.296372 2.034718 3 7 0 2.756692 -0.658033 1.350791 4 6 0 3.948419 -1.277039 1.355532 5 6 0 4.178364 -2.640425 1.094292 6 7 0 3.369893 -3.730265 0.806470 7 6 0 4.184502 -4.708932 0.680192 8 7 0 5.500240 -4.365786 0.844431 9 6 0 5.500490 -3.034805 1.124567 10 7 0 6.563451 -2.283373 1.387137 11 6 0 6.218447 -1.034951 1.617277 12 7 0 5.008522 -0.506357 1.615064 13 1 0 6.378621 -6.193126 0.511334 14 1 0 2.812543 0.292389 1.647626 15 6 0 1.443495 -1.278353 1.342785 16 1 0 3.901272 -5.718217 0.458045 17 1 0 7.019265 -0.353006 1.840120 18 1 0 7.353887 -4.796065 0.058112 19 1 0 7.673331 -4.450391 2.255757 20 6 0 0.419647 -0.385557 0.644845 21 6 0 0.682441 -0.191924 -0.849055 22 6 0 -0.380518 0.667448 -1.523418 23 8 0 -0.109187 0.890527 -2.881312 24 1 0 1.515474 -2.229722 0.841182 25 1 0 1.117358 -1.474512 2.362033 26 1 0 -0.560989 -0.832601 0.791941 27 1 0 0.386444 0.583135 1.142280 28 1 0 1.651490 0.268456 -1.007470 29 1 0 0.716248 -1.166259 -1.335980 30 1 0 -1.365303 0.218662 -1.397652 31 1 0 -0.415111 1.648044 -1.064928 32 1 0 -0.128460 0.065335 -3.345842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378860 0.000000 3 N 6.029673 6.528910 0.000000 4 C 4.814723 5.277471 1.342908 0.000000 5 C 3.593947 4.205375 2.452921 1.407104 0.000000 6 N 3.625482 4.405642 3.179765 2.579627 1.387162 7 C 2.550221 3.447936 4.347197 3.505668 2.109559 8 N 1.448988 2.350134 4.640139 3.494243 2.187843 9 C 2.488793 3.030267 3.637121 2.356271 1.380025 10 N 2.977467 3.168679 4.139379 2.802160 2.429379 11 C 4.269823 4.416385 3.492396 2.297857 2.648206 12 N 5.049868 5.326610 2.272352 1.336086 2.348320 13 H 1.078816 1.993597 6.667856 5.548555 4.219319 14 H 6.772896 7.178050 0.997263 1.959244 3.282232 15 C 6.567749 7.136236 1.452359 2.504956 3.065370 16 H 2.851302 3.770610 5.264268 4.531199 3.155058 17 H 4.968515 4.955172 4.301397 3.243264 3.722803 18 H 1.082175 2.039643 6.318902 5.065970 3.975474 19 H 1.909715 0.950613 6.274893 4.975494 4.103629 20 C 7.902641 8.566899 2.456498 3.708375 4.406176 21 C 7.990084 8.841272 3.059264 4.087087 4.689694 22 C 9.474335 10.354856 4.456463 5.550592 6.211105 23 O 9.840673 10.832642 5.340599 6.254066 6.830529 24 H 5.961531 6.655339 2.066526 2.662965 2.706238 25 H 6.877078 7.276194 2.092048 3.011137 3.512304 26 H 8.459779 9.125252 3.368946 4.566171 5.081448 27 H 8.557125 9.119594 2.683664 4.024101 4.977178 28 H 7.650015 8.493039 2.764281 3.639809 4.389087 29 H 7.514871 8.471700 3.411810 4.207545 4.479468 30 H 9.950402 10.830055 5.031240 6.168693 6.716874 31 H 10.039847 10.833323 4.605869 5.784041 6.644788 32 H 9.558738 10.624753 5.559292 6.365989 6.751641 6 7 8 9 10 6 N 0.000000 7 C 1.279579 0.000000 8 N 2.223444 1.369631 0.000000 9 C 2.263690 2.175314 1.360142 0.000000 10 N 3.553798 3.470231 2.400290 1.327961 0.000000 11 C 4.004545 4.302696 3.493934 2.181202 1.315504 12 N 3.705740 4.383449 3.966214 2.622149 2.372244 13 H 3.899388 2.654336 2.054672 3.334990 4.010905 14 H 4.147280 5.275549 5.437595 4.309161 4.557600 15 C 3.163940 4.440835 5.122282 4.426279 5.217852 16 H 2.087035 1.071552 2.129568 3.194127 4.443935 17 H 5.078604 5.324979 4.404683 3.163975 2.034521 18 H 4.191440 3.231033 2.058991 2.770279 2.950376 19 H 4.597672 3.836818 2.592551 2.829260 2.585015 20 C 4.462863 5.732970 6.457126 5.750096 6.472946 21 C 4.741626 5.916619 6.595468 5.932179 6.630308 22 C 6.231681 7.389233 8.094657 7.436716 8.086864 23 O 6.859698 7.904050 8.542579 7.932450 8.533310 24 H 2.385730 3.646383 4.521188 4.075392 5.077698 25 H 3.547127 4.764182 5.465550 4.814320 5.591476 26 H 4.883493 6.128467 7.016028 6.457698 7.294974 27 H 5.255394 6.530295 7.122601 6.264445 6.814121 28 H 4.715195 5.834273 6.302271 5.501992 6.031031 29 H 4.266856 5.352034 6.154490 5.695150 6.546228 30 H 6.547844 7.707071 8.554518 8.005357 8.768145 31 H 6.837734 8.038223 8.648883 7.856036 8.376693 32 H 6.624708 7.589744 8.299125 7.828186 8.526382 11 12 13 14 15 11 C 0.000000 12 N 1.320354 0.000000 13 H 5.277834 5.952707 0.000000 14 H 3.655535 2.336959 7.487988 0.000000 15 C 4.789024 3.657803 7.014397 2.105814 0.000000 16 H 5.352205 5.452355 2.523021 6.223168 5.151293 17 H 1.075183 2.029103 6.023544 4.260294 5.673872 18 H 4.226843 5.130929 1.763046 7.003051 6.996957 19 H 3.766905 4.802822 2.785033 6.818434 7.050262 20 C 5.915523 4.691874 8.321961 2.681629 1.527242 21 C 6.118892 4.988559 8.385197 3.317425 2.561971 22 C 7.503896 6.345836 9.843457 4.515731 3.915135 23 O 7.998982 6.954108 10.187238 5.422688 4.995784 24 H 4.914037 3.971179 6.282322 2.948522 1.077910 25 H 5.173875 4.078779 7.305565 2.550681 1.087984 26 H 6.832487 5.639452 8.773377 3.657666 2.126049 27 H 6.070921 4.772224 9.067634 2.495168 2.150046 28 H 5.426349 4.329859 8.148900 2.897956 2.821273 29 H 6.246052 5.250500 7.793871 3.927342 2.777992 30 H 8.256791 7.087154 10.233455 5.170450 4.200047 31 H 7.641778 6.421806 10.493967 4.428713 4.220818 32 H 8.131814 7.164216 9.817751 5.799635 5.124428 16 17 18 19 20 16 H 0.000000 17 H 6.357475 0.000000 18 H 3.595950 4.798780 0.000000 19 H 4.366643 4.170026 2.247483 0.000000 20 C 6.371331 6.707064 8.238963 8.469583 0.000000 21 C 6.527579 6.885706 8.156546 8.754823 1.529147 22 C 7.939562 8.192161 9.600637 10.263475 2.539773 23 O 8.420842 8.640204 9.832345 10.746276 3.787062 24 H 4.243633 5.900140 6.425448 6.697134 2.154142 25 H 5.420736 6.030148 7.432029 7.200551 2.149734 26 H 6.625142 7.667396 8.882163 9.112365 1.087719 27 H 7.247706 6.734810 8.868849 8.926082 1.089454 28 H 6.561213 6.108027 7.700790 8.317376 2.162247 29 H 5.838085 7.104718 7.692674 8.490413 2.149683 30 H 8.150273 9.006162 10.163218 10.809456 2.779015 31 H 8.672509 8.228819 10.156037 10.660242 2.784903 32 H 8.009855 8.840768 9.550164 10.613088 4.053308 21 22 23 24 25 21 C 0.000000 22 C 1.524194 0.000000 23 O 2.434840 1.402591 0.000000 24 H 2.775511 4.192816 5.121761 0.000000 25 H 3.485006 4.682772 5.881368 1.744083 0.000000 26 H 2.156259 2.764707 4.082411 2.503212 2.386229 27 H 2.157255 2.775119 4.065641 3.045905 2.501189 28 H 1.084482 2.134116 2.645418 3.110772 3.831029 29 H 1.089755 2.144880 2.701807 2.551421 3.732454 30 H 2.159351 1.089508 2.056812 4.393840 4.813073 31 H 2.153301 1.083041 1.991651 4.732598 4.882918 32 H 2.637743 1.935795 0.947154 5.049848 6.041773 26 27 28 29 30 26 H 0.000000 27 H 1.739160 0.000000 28 H 3.057003 2.514118 0.000000 29 H 2.504138 3.051381 1.743848 0.000000 30 H 2.558592 3.106882 3.042328 2.500932 0.000000 31 H 3.102071 2.578428 2.485438 3.045282 1.748343 32 H 4.256127 4.547140 2.945753 2.503976 2.312732 31 32 31 H 0.000000 32 H 2.791004 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.203736 -1.209102 -0.665268 2 8 0 5.107550 -0.505228 0.102154 3 7 0 -1.195792 1.061690 0.764964 4 6 0 0.071156 1.056531 0.319746 5 6 0 0.929324 -0.057313 0.266433 6 7 0 0.824901 -1.390091 0.636590 7 6 0 1.961220 -1.895941 0.336231 8 7 0 2.836088 -1.007825 -0.230995 9 6 0 2.179524 0.182832 -0.266296 10 7 0 2.661477 1.337388 -0.711494 11 6 0 1.769072 2.298063 -0.605361 12 7 0 0.539244 2.224091 -0.130610 13 1 0 4.431844 -2.258628 -0.563757 14 1 0 -1.592163 1.976300 0.795177 15 6 0 -1.866602 0.018608 1.520836 16 1 0 2.237537 -2.919524 0.491642 17 1 0 2.075211 3.271772 -0.943277 18 1 0 4.268194 -0.927519 -1.708177 19 1 0 4.991267 0.423490 -0.064060 20 6 0 -3.367583 0.016152 1.238840 21 6 0 -3.727396 -0.359864 -0.199019 22 6 0 -5.232770 -0.395207 -0.435170 23 8 0 -5.560999 -0.685761 -1.767501 24 1 0 -1.433321 -0.931848 1.254775 25 1 0 -1.698811 0.163176 2.586038 26 1 0 -3.830933 -0.684183 1.930194 27 1 0 -3.781845 0.994723 1.479038 28 1 0 -3.283877 0.341578 -0.897139 29 1 0 -3.306323 -1.338222 -0.429409 30 1 0 -5.704846 -1.107790 0.240403 31 1 0 -5.666599 0.575682 -0.229879 32 1 0 -5.257252 -1.556421 -1.983809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0081175 0.1961793 0.1831780 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1199.6961820263 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.60D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999823 0.018773 0.001109 0.000455 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) = -809.388092914 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0013 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 -0.000200560 0.000156424 -0.000003864 2 8 0.000077482 0.000045427 0.000066904 3 7 0.000120984 -0.000078606 0.000072404 4 6 -0.000320859 -0.000160740 -0.000090834 5 6 0.000090670 0.000187586 0.000007471 6 7 0.000150970 -0.000193430 0.000023395 7 6 -0.000436859 0.000124321 -0.000065120 8 7 0.000289123 0.000059646 0.000121882 9 6 -0.000104027 -0.000221843 -0.000073080 10 7 0.000053192 -0.000096729 -0.000005141 11 6 -0.000141811 0.000111262 -0.000005220 12 7 0.000270088 0.000114744 0.000042561 13 1 -0.000000537 0.000008482 -0.000058769 14 1 0.000029271 -0.000010965 -0.000004811 15 6 -0.000015057 -0.000006298 -0.000027897 16 1 0.000064283 -0.000008370 0.000004968 17 1 0.000002039 0.000009914 0.000011574 18 1 0.000052728 -0.000038130 -0.000004229 19 1 -0.000017657 -0.000019905 -0.000009112 20 6 -0.000058373 0.000034931 0.000103898 21 6 0.000077205 -0.000039356 -0.000106078 22 6 -0.000054319 0.000010402 0.000093534 23 8 -0.000004888 -0.000004584 -0.000058407 24 1 0.000007599 0.000008297 -0.000000410 25 1 0.000014797 0.000023169 -0.000005387 26 1 0.000025265 -0.000031237 -0.000019916 27 1 0.000014737 -0.000017847 -0.000030903 28 1 -0.000017758 0.000009255 0.000008224 29 1 -0.000010610 0.000018650 0.000024161 30 1 0.000018537 -0.000000980 -0.000011161 31 1 0.000015646 -0.000013132 -0.000015608 32 1 0.000008697 0.000019643 0.000014969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436859 RMS 0.000098288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211575 RMS 0.000046067 Search for a local minimum. Step number 31 out of a maximum of 176 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= -2.56D-06 DEPred=-1.79D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.2426D+00 3.0305D-01 Trust test= 1.43D+00 RLast= 1.01D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00152 0.00251 0.00276 0.00316 Eigenvalues --- 0.00328 0.00616 0.00856 0.01334 0.01469 Eigenvalues --- 0.01811 0.02085 0.02209 0.02292 0.02446 Eigenvalues --- 0.02818 0.03401 0.03481 0.03744 0.04425 Eigenvalues --- 0.04723 0.04785 0.04857 0.05439 0.05732 Eigenvalues --- 0.05998 0.06658 0.07169 0.08195 0.08313 Eigenvalues --- 0.08528 0.09318 0.11754 0.12072 0.12236 Eigenvalues --- 0.12447 0.12893 0.14005 0.15016 0.15755 Eigenvalues --- 0.16037 0.16170 0.17099 0.17484 0.19715 Eigenvalues --- 0.21006 0.21960 0.22101 0.22251 0.22693 Eigenvalues --- 0.23255 0.23795 0.25020 0.25812 0.27652 Eigenvalues --- 0.28072 0.28891 0.29111 0.29530 0.30583 Eigenvalues --- 0.33645 0.33725 0.33746 0.33761 0.33821 Eigenvalues --- 0.33877 0.33935 0.34024 0.34146 0.34921 Eigenvalues --- 0.36094 0.37998 0.38233 0.38394 0.39074 Eigenvalues --- 0.39858 0.41286 0.42180 0.42946 0.45241 Eigenvalues --- 0.47319 0.49415 0.49844 0.49898 0.51798 Eigenvalues --- 0.58896 0.61989 0.64409 0.70162 0.84053 Eigenvalue 1 is 4.09D-05 Eigenvector: D15 D16 D14 D18 D19 1 0.46145 0.45570 0.45276 0.35087 0.34512 D17 D10 D11 D13 D12 1 0.34218 0.06383 0.06323 -0.04261 -0.04201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.23637370D-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. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90811 1.54498 -0.66618 -1.54558 0.75868 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04303272 RMS(Int)= 0.00024574 Iteration 2 RMS(Cart)= 0.00065004 RMS(Int)= 0.00001808 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60567 0.00008 -0.00026 0.00019 -0.00007 2.60560 R2 2.73819 -0.00016 0.00070 -0.00057 0.00013 2.73832 R3 2.03867 0.00001 -0.00002 0.00003 0.00002 2.03869 R4 2.04501 0.00002 0.00003 0.00000 0.00003 2.04504 R5 1.79640 -0.00003 0.00013 -0.00008 0.00005 1.79645 R6 2.53773 -0.00019 -0.00062 -0.00010 -0.00073 2.53700 R7 1.88455 -0.00001 -0.00006 0.00003 -0.00003 1.88453 R8 2.74456 -0.00002 -0.00042 0.00013 -0.00029 2.74427 R9 2.65904 -0.00010 0.00052 -0.00015 0.00037 2.65941 R10 2.52484 0.00021 0.00035 0.00006 0.00041 2.52524 R11 2.62136 0.00007 -0.00014 0.00018 0.00004 2.62140 R12 2.60787 -0.00006 -0.00004 -0.00012 -0.00017 2.60770 R13 2.41805 -0.00021 0.00047 -0.00035 0.00013 2.41818 R14 2.58823 0.00020 -0.00078 0.00052 -0.00026 2.58796 R15 2.02494 -0.00001 -0.00004 0.00002 -0.00002 2.02492 R16 2.57030 -0.00021 0.00035 -0.00030 0.00005 2.57035 R17 2.50948 0.00002 -0.00005 0.00011 0.00006 2.50954 R18 2.48594 0.00010 0.00022 -0.00006 0.00016 2.48610 R19 2.49511 -0.00012 -0.00010 -0.00005 -0.00015 2.49496 R20 2.03180 0.00001 -0.00007 0.00005 -0.00002 2.03179 R21 2.88607 -0.00002 0.00049 -0.00010 0.00038 2.88645 R22 2.03695 -0.00001 -0.00027 -0.00001 -0.00027 2.03668 R23 2.05599 -0.00001 0.00008 -0.00010 -0.00002 2.05597 R24 2.88967 0.00005 -0.00036 0.00020 -0.00015 2.88952 R25 2.05549 -0.00001 0.00017 -0.00005 0.00012 2.05562 R26 2.05877 -0.00003 0.00005 -0.00009 -0.00004 2.05873 R27 2.88031 0.00001 -0.00003 0.00002 -0.00001 2.88030 R28 2.04937 -0.00001 0.00007 -0.00007 0.00000 2.04938 R29 2.05934 -0.00003 0.00009 -0.00008 0.00001 2.05934 R30 2.65051 0.00005 0.00002 0.00008 0.00010 2.65061 R31 2.05887 -0.00002 0.00007 -0.00007 0.00000 2.05888 R32 2.04665 -0.00002 0.00006 -0.00006 0.00000 2.04666 R33 1.78986 -0.00002 0.00008 -0.00006 0.00002 1.78988 A1 1.96164 -0.00001 -0.00002 -0.00003 -0.00005 1.96159 A2 1.88142 0.00005 0.00008 0.00009 0.00017 1.88159 A3 1.94389 -0.00005 0.00008 -0.00014 -0.00006 1.94383 A4 1.88232 -0.00002 -0.00045 0.00027 -0.00018 1.88214 A5 1.88484 0.00006 0.00011 0.00001 0.00011 1.88496 A6 1.90840 -0.00003 0.00020 -0.00020 0.00000 1.90840 A7 1.89782 -0.00001 0.00003 -0.00001 0.00002 1.89784 A8 1.96985 -0.00001 0.00060 -0.00004 0.00042 1.97026 A9 2.22124 -0.00003 0.00363 -0.00016 0.00334 2.22458 A10 2.04804 0.00004 0.00033 0.00021 0.00040 2.04844 A11 2.20308 0.00000 0.00104 0.00000 0.00104 2.20412 A12 2.02519 -0.00001 -0.00062 -0.00006 -0.00068 2.02451 A13 2.05477 0.00001 -0.00042 0.00006 -0.00036 2.05441 A14 2.35256 -0.00000 0.00007 0.00002 0.00008 2.35264 A15 2.01461 0.00003 -0.00012 0.00014 0.00002 2.01463 A16 1.91601 -0.00003 0.00006 -0.00016 -0.00010 1.91591 A17 1.82383 0.00002 -0.00009 0.00019 0.00010 1.82393 A18 1.99119 -0.00004 0.00004 -0.00017 -0.00014 1.99105 A19 2.18045 0.00008 -0.00069 0.00056 -0.00013 2.18031 A20 2.11152 -0.00005 0.00066 -0.00039 0.00027 2.11179 A21 2.26134 0.00008 0.00009 0.00008 0.00017 2.26151 A22 2.17662 -0.00008 -0.00026 -0.00000 -0.00025 2.17637 A23 1.84423 -0.00000 0.00015 -0.00004 0.00011 1.84434 A24 1.84934 0.00005 -0.00015 0.00018 0.00003 1.84937 A25 2.22622 -0.00000 0.00046 -0.00017 0.00029 2.22651 A26 2.20756 -0.00005 -0.00031 -0.00001 -0.00032 2.20724 A27 1.94085 0.00000 -0.00022 0.00002 -0.00020 1.94065 A28 2.23949 0.00000 -0.00011 0.00013 0.00002 2.23951 A29 2.02956 0.00001 -0.00009 0.00003 -0.00006 2.02950 A30 2.01413 -0.00001 0.00020 -0.00017 0.00003 2.01416 A31 2.09033 -0.00004 0.00041 -0.00018 0.00023 2.09057 A32 1.93798 0.00005 0.00158 0.00031 0.00188 1.93987 A33 1.89564 -0.00002 -0.00056 0.00018 -0.00038 1.89526 A34 1.92078 -0.00002 -0.00152 -0.00032 -0.00184 1.91894 A35 1.92630 -0.00001 0.00025 -0.00018 0.00007 1.92636 A36 1.90981 -0.00001 -0.00018 -0.00009 -0.00027 1.90954 A37 1.87217 0.00001 0.00039 0.00009 0.00048 1.87265 A38 1.98807 0.00001 -0.00071 0.00014 -0.00057 1.98750 A39 1.87794 -0.00002 0.00054 -0.00036 0.00018 1.87812 A40 1.90875 0.00001 -0.00022 0.00019 -0.00003 1.90872 A41 1.91675 -0.00000 0.00059 -0.00028 0.00030 1.91706 A42 1.91634 -0.00002 -0.00008 0.00000 -0.00008 1.91626 A43 1.85065 0.00002 -0.00006 0.00032 0.00027 1.85091 A44 1.96469 -0.00006 0.00058 -0.00038 0.00020 1.96489 A45 1.92840 0.00002 -0.00064 0.00010 -0.00053 1.92786 A46 1.90566 0.00001 0.00011 0.00000 0.00011 1.90576 A47 1.89566 0.00001 -0.00005 0.00001 -0.00004 1.89562 A48 1.90503 0.00002 -0.00016 0.00015 -0.00001 1.90502 A49 1.86144 -0.00000 0.00014 0.00015 0.00029 1.86173 A50 1.96395 0.00001 -0.00013 0.00006 -0.00007 1.96388 A51 1.92521 -0.00000 0.00006 -0.00002 0.00004 1.92525 A52 1.92353 -0.00000 0.00002 0.00002 0.00004 1.92357 A53 1.93064 -0.00000 0.00004 -0.00013 -0.00009 1.93055 A54 1.84629 -0.00001 0.00011 -0.00007 0.00004 1.84632 A55 1.87048 0.00001 -0.00010 0.00014 0.00004 1.87052 A56 1.90955 -0.00000 -0.00009 -0.00001 -0.00010 1.90945 D1 -1.19526 -0.00001 0.00060 0.00044 0.00104 -1.19423 D2 3.01597 -0.00001 0.00112 0.00007 0.00118 3.01715 D3 0.92247 0.00003 0.00078 0.00033 0.00111 0.92358 D4 -1.96925 -0.00003 -0.00270 -0.00013 -0.00283 -1.97208 D5 1.11735 -0.00001 -0.00267 0.00077 -0.00190 1.11545 D6 0.10217 0.00001 -0.00291 0.00014 -0.00277 0.09941 D7 -3.09441 0.00003 -0.00288 0.00104 -0.00184 -3.09625 D8 2.16277 -0.00000 -0.00286 0.00006 -0.00280 2.15997 D9 -1.03381 0.00001 -0.00283 0.00095 -0.00187 -1.03568 D10 3.04598 -0.00000 0.00720 0.00024 0.00745 3.05343 D11 -0.11436 0.00000 0.00744 0.00021 0.00766 -0.10670 D12 0.23065 -0.00002 -0.00808 0.00018 -0.00791 0.22274 D13 -2.92969 -0.00001 -0.00784 0.00015 -0.00770 -2.93739 D14 -2.63259 0.00002 0.04909 0.00001 0.04911 -2.58348 D15 -0.51139 0.00001 0.05003 0.00010 0.05013 -0.46126 D16 1.53330 0.00001 0.04930 0.00013 0.04944 1.58274 D17 0.84793 0.00001 0.03314 -0.00001 0.03312 0.88105 D18 2.96913 0.00000 0.03407 0.00008 0.03415 3.00327 D19 -1.26937 -0.00000 0.03335 0.00011 0.03346 -1.23591 D20 -0.03317 -0.00000 0.00156 -0.00053 0.00103 -0.03214 D21 3.11303 0.00001 0.00029 0.00042 0.00071 3.11374 D22 3.12746 -0.00001 0.00132 -0.00050 0.00082 3.12827 D23 -0.00953 0.00001 0.00005 0.00045 0.00050 -0.00903 D24 -3.12293 -0.00001 -0.00061 -0.00008 -0.00069 -3.12362 D25 0.00157 -0.00000 -0.00037 -0.00011 -0.00048 0.00109 D26 -3.13408 0.00000 -0.00093 0.00037 -0.00056 -3.13464 D27 0.00309 -0.00001 0.00029 -0.00054 -0.00026 0.00284 D28 -3.13699 -0.00001 0.00035 -0.00013 0.00022 -3.13677 D29 0.01697 -0.00000 0.00025 -0.00041 -0.00016 0.01681 D30 0.00808 0.00000 -0.00061 0.00059 -0.00002 0.00805 D31 -3.12115 0.00001 -0.00071 0.00030 -0.00040 -3.12155 D32 -0.01362 0.00002 0.00015 0.00030 0.00045 -0.01317 D33 3.13663 0.00000 -0.00009 0.00005 -0.00003 3.13660 D34 3.11364 -0.00001 -0.00051 0.00081 0.00031 3.11394 D35 0.01899 -0.00002 -0.00053 0.00005 -0.00048 0.01851 D36 -0.03624 0.00001 -0.00029 0.00106 0.00077 -0.03547 D37 -3.13089 -0.00000 -0.00031 0.00029 -0.00002 -3.13090 D38 -3.11288 -0.00000 0.00063 -0.00110 -0.00048 -3.11336 D39 0.01651 -0.00001 0.00074 -0.00083 -0.00009 0.01642 D40 -0.01531 0.00001 0.00066 -0.00038 0.00027 -0.01504 D41 3.11408 0.00000 0.00076 -0.00011 0.00066 3.11474 D42 -0.01376 -0.00000 -0.00018 -0.00001 -0.00019 -0.01395 D43 -3.14056 0.00000 -0.00030 -0.00035 -0.00065 -3.14121 D44 0.00395 0.00001 -0.00021 0.00045 0.00023 0.00419 D45 3.14104 -0.00001 0.00015 -0.00004 0.00011 3.14115 D46 0.00151 -0.00000 0.00050 -0.00040 0.00010 0.00161 D47 -3.13561 0.00001 0.00013 0.00009 0.00023 -3.13538 D48 1.14867 -0.00001 0.00059 0.00031 0.00090 1.14957 D49 -3.00542 -0.00002 0.00126 -0.00022 0.00104 -3.00438 D50 -1.00271 0.00000 0.00138 0.00006 0.00143 -1.00127 D51 -0.95448 -0.00000 0.00010 -0.00000 0.00009 -0.95439 D52 1.17461 -0.00001 0.00077 -0.00053 0.00024 1.17485 D53 -3.10586 0.00001 0.00088 -0.00025 0.00063 -3.10523 D54 -3.01079 -0.00001 -0.00041 0.00004 -0.00037 -3.01116 D55 -0.88170 -0.00001 0.00027 -0.00049 -0.00022 -0.88193 D56 1.12101 0.00000 0.00038 -0.00021 0.00017 1.12118 D57 3.11033 -0.00001 0.00195 -0.00113 0.00082 3.11115 D58 -1.05018 -0.00002 0.00183 -0.00131 0.00052 -1.04966 D59 0.99179 -0.00000 0.00170 -0.00107 0.00063 0.99242 D60 1.00280 0.00001 0.00131 -0.00055 0.00076 1.00356 D61 3.12548 -0.00000 0.00119 -0.00073 0.00045 3.12593 D62 -1.11574 0.00001 0.00105 -0.00049 0.00057 -1.11517 D63 -1.02561 0.00000 0.00108 -0.00078 0.00031 -1.02531 D64 1.09706 -0.00001 0.00096 -0.00096 0.00000 1.09707 D65 3.13903 0.00000 0.00083 -0.00071 0.00012 3.13915 D66 3.09835 -0.00000 0.00035 -0.00012 0.00023 3.09858 D67 -1.01972 -0.00000 0.00035 -0.00025 0.00010 -1.01962 D68 1.04224 0.00000 0.00028 -0.00008 0.00020 1.04244 D69 0.95718 0.00001 0.00080 0.00000 0.00081 0.95798 D70 3.12229 0.00000 0.00081 -0.00013 0.00067 3.12296 D71 -1.09894 0.00001 0.00074 0.00004 0.00078 -1.09816 D72 -1.06594 -0.00001 0.00075 -0.00026 0.00049 -1.06545 D73 1.09917 -0.00001 0.00076 -0.00040 0.00036 1.09953 D74 -3.12205 -0.00001 0.00068 -0.00023 0.00046 -3.12159 D75 1.11006 -0.00000 0.00165 -0.00064 0.00102 1.11108 D76 -1.05204 -0.00000 0.00164 -0.00056 0.00108 -1.05096 D77 -3.07191 -0.00001 0.00168 -0.00062 0.00105 -3.07086 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.159782 0.001800 NO RMS Displacement 0.043260 0.001200 NO Predicted change in Energy=-2.014032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.662993 -5.184142 0.757662 2 8 0 7.291554 -5.296207 1.979751 3 7 0 2.747787 -0.643894 1.404044 4 6 0 3.937729 -1.265320 1.388711 5 6 0 4.163554 -2.625268 1.105795 6 7 0 3.351239 -3.709780 0.808724 7 6 0 4.163418 -4.687544 0.660946 8 7 0 5.480766 -4.348516 0.819576 9 6 0 5.485231 -3.021772 1.119220 10 7 0 6.551714 -2.275884 1.383465 11 6 0 6.210590 -1.030274 1.634179 12 7 0 5.001586 -0.500000 1.649848 13 1 0 6.353865 -6.172067 0.453835 14 1 0 2.809160 0.304064 1.707548 15 6 0 1.431204 -1.256524 1.390290 16 1 0 3.876763 -5.693010 0.426286 17 1 0 7.014359 -0.352754 1.859833 18 1 0 7.326310 -4.770172 0.009480 19 1 0 7.666759 -4.453263 2.208623 20 6 0 0.421311 -0.375910 0.656992 21 6 0 0.706209 -0.219925 -0.837179 22 6 0 -0.341955 0.628700 -1.547353 23 8 0 -0.050077 0.816921 -2.906319 24 1 0 1.505461 -2.219839 0.912702 25 1 0 1.090108 -1.426185 2.409384 26 1 0 -0.563604 -0.814570 0.801197 27 1 0 0.386499 0.604733 1.130268 28 1 0 1.680022 0.231442 -0.992288 29 1 0 0.741365 -1.205885 -1.300017 30 1 0 -1.331095 0.188663 -1.424862 31 1 0 -0.377176 1.620399 -1.113447 32 1 0 -0.068648 -0.019218 -3.350895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378822 0.000000 3 N 6.029967 6.528497 0.000000 4 C 4.814816 5.276885 1.342523 0.000000 5 C 3.593915 4.205008 2.453404 1.407301 0.000000 6 N 3.625474 4.406148 3.180915 2.579872 1.387183 7 C 2.550262 3.448906 4.348254 3.506022 2.109709 8 N 1.449056 2.350123 4.640582 3.494420 2.187819 9 C 2.488713 3.029253 3.637173 2.356376 1.379936 10 N 2.976907 3.166270 4.139285 2.802532 2.429501 11 C 4.269375 4.414304 3.491884 2.298129 2.648310 12 N 5.049501 5.325072 2.271726 1.336301 2.348415 13 H 1.078826 1.993693 6.668387 5.548681 4.219277 14 H 6.773088 7.178369 0.997249 1.959156 3.282906 15 C 6.572519 7.142142 1.452203 2.506541 3.069223 16 H 2.851637 3.772467 5.265375 4.531492 3.155159 17 H 4.967952 4.952670 4.300715 3.243515 3.722900 18 H 1.082190 2.039581 6.319323 5.066432 3.975618 19 H 1.909717 0.950640 6.273350 4.974022 4.102467 20 C 7.879582 8.553318 2.458127 3.700224 4.389239 21 C 7.916454 8.778981 3.061187 4.060807 4.638325 22 C 9.389969 10.286664 4.458334 5.524806 6.158500 23 O 9.721256 10.730497 5.342402 6.219776 6.760208 24 H 5.950737 6.639390 2.066008 2.655864 2.695759 25 H 6.921523 7.322539 2.090595 3.029290 3.547283 26 H 8.445044 9.120174 3.370143 4.561836 5.071236 27 H 8.546595 9.122637 2.685089 4.021832 4.969875 28 H 7.564448 8.418860 2.765636 3.606479 4.327895 29 H 7.424705 8.390029 3.413723 4.177263 4.417460 30 H 9.876026 10.771502 5.033203 6.147419 6.671851 31 H 9.968290 10.780387 4.607622 5.762515 6.600679 32 H 9.427178 10.508805 5.561652 6.329904 6.675712 6 7 8 9 10 6 N 0.000000 7 C 1.279646 0.000000 8 N 2.223283 1.369492 0.000000 9 C 2.263556 2.175316 1.360168 0.000000 10 N 3.553790 3.470172 2.400147 1.327991 0.000000 11 C 4.004624 4.302756 3.493844 2.181144 1.315586 12 N 3.705918 4.383603 3.966112 2.621986 2.372261 13 H 3.899303 2.654197 2.054606 3.334909 4.010436 14 H 4.148817 5.276887 5.438058 4.309138 4.557178 15 C 3.169104 4.446215 5.126897 4.429978 5.220992 16 H 2.087016 1.071541 2.129593 3.194189 4.443907 17 H 5.078672 5.324998 4.404561 3.163921 2.034551 18 H 4.190991 3.230343 2.059145 2.770920 2.951153 19 H 4.597412 3.837133 2.592101 2.827548 2.581702 20 C 4.440967 5.709078 6.434758 5.732148 6.459063 21 C 4.678063 5.844338 6.525833 5.875108 6.582413 22 C 6.165484 7.310090 8.017426 7.375138 8.034238 23 O 6.772114 7.796028 8.435299 7.847303 8.458803 24 H 2.374370 3.635614 4.510320 4.065011 5.068474 25 H 3.590214 4.810274 5.508665 4.850518 5.621711 26 H 4.869117 6.112638 7.001680 6.446804 7.287128 27 H 5.244817 6.518710 7.112157 6.256895 6.809695 28 H 4.644334 5.752987 6.221296 5.433367 5.971957 29 H 4.186612 5.260966 6.068832 5.626225 6.488923 30 H 6.489300 7.636600 8.486751 7.952455 8.723495 31 H 6.782819 7.972177 8.583706 7.803997 8.332173 32 H 6.528270 7.469841 8.181177 7.735815 8.446059 11 12 13 14 15 11 C 0.000000 12 N 1.320275 0.000000 13 H 5.277477 5.952432 0.000000 14 H 3.654527 2.335932 7.488458 0.000000 15 C 4.790949 3.658870 7.019408 2.105909 0.000000 16 H 5.352276 5.452494 2.523150 6.224654 5.156789 17 H 1.075174 2.029047 6.023079 4.258909 5.675288 18 H 4.227447 5.131229 1.763068 7.002567 7.000330 19 H 3.763943 4.800382 2.785185 6.817587 7.054853 20 C 5.907523 4.688291 8.296499 2.695896 1.527446 21 C 6.087896 4.971318 8.306066 3.342545 2.561596 22 C 7.470621 6.328466 9.751369 4.541949 3.915087 23 O 7.951365 6.929086 10.057190 5.452159 4.995420 24 H 4.906508 3.965365 6.271976 2.949830 1.077766 25 H 5.193941 4.090768 7.352190 2.538007 1.087973 26 H 6.828623 5.638307 8.756416 3.667200 2.126409 27 H 6.070190 4.773828 9.054946 2.508574 2.150186 28 H 5.386677 4.306817 8.058598 2.927344 2.820041 29 H 6.209087 5.229671 7.696695 3.949832 2.777803 30 H 8.229249 7.073255 10.151206 5.192978 4.200469 31 H 7.614077 6.408040 10.415652 4.454603 4.220856 32 H 8.080967 7.137636 9.673789 5.828734 5.124385 16 17 18 19 20 16 H 0.000000 17 H 6.357508 0.000000 18 H 3.595098 4.799448 0.000000 19 H 4.367810 4.166707 2.247791 0.000000 20 C 6.345465 6.701914 8.210226 8.457474 0.000000 21 C 6.450072 6.861799 8.077581 8.697546 1.529067 22 C 7.852188 8.166244 9.506515 10.201627 2.539873 23 O 8.300936 8.601780 9.701988 10.653029 3.787115 24 H 4.233509 5.893303 6.418901 6.680508 2.154261 25 H 5.468448 6.045744 7.472081 7.242641 2.149708 26 H 6.607314 7.665476 8.861396 9.108227 1.087785 27 H 7.234578 6.736289 8.849110 8.930194 1.089432 28 H 6.475890 6.077091 7.609221 8.248230 2.161794 29 H 5.739785 7.075517 7.601343 8.415289 2.149693 30 H 8.071097 8.984930 10.079585 10.756907 2.779170 31 H 8.599578 8.207833 10.071944 10.612747 2.785191 32 H 7.875614 8.799542 9.410053 10.507403 4.053449 21 22 23 24 25 21 C 0.000000 22 C 1.524191 0.000000 23 O 2.434822 1.402644 0.000000 24 H 2.774985 4.192731 5.121185 0.000000 25 H 3.484625 4.682854 5.881178 1.744265 0.000000 26 H 2.156457 2.765474 4.083032 2.503646 2.386441 27 H 2.157110 2.775045 4.065668 3.045918 2.501167 28 H 1.084483 2.134082 2.645666 3.109378 3.829765 29 H 1.089758 2.144869 2.701543 2.551091 3.732266 30 H 2.159380 1.089511 2.056801 4.394444 4.813668 31 H 2.153332 1.083043 1.991724 4.732550 4.883128 32 H 2.638078 1.935784 0.947165 5.049635 6.041779 26 27 28 29 30 26 H 0.000000 27 H 1.739369 0.000000 28 H 3.056892 2.513522 0.000000 29 H 2.504231 3.051320 1.744042 0.000000 30 H 2.559464 3.106756 3.042331 2.501088 0.000000 31 H 3.103175 2.578572 2.485146 3.045296 1.748374 32 H 4.256458 4.547229 2.946813 2.504077 2.312269 31 32 31 H 0.000000 32 H 2.791005 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 4.166182 -1.257824 -0.636043 2 8 0 5.085133 -0.534551 0.094406 3 7 0 -1.193070 1.127416 0.760221 4 6 0 0.068836 1.089807 0.303550 5 6 0 0.914175 -0.035137 0.283584 6 7 0 0.798567 -1.352177 0.703484 7 6 0 1.926132 -1.881905 0.411115 8 7 0 2.805243 -1.025223 -0.196148 9 6 0 2.161674 0.170830 -0.269180 10 7 0 2.652362 1.302367 -0.761530 11 6 0 1.771612 2.276491 -0.683227 12 7 0 0.545744 2.234333 -0.194766 13 1 0 4.384271 -2.305082 -0.496208 14 1 0 -1.580788 2.046184 0.753413 15 6 0 -1.875563 0.120700 1.553708 16 1 0 2.192319 -2.902241 0.601533 17 1 0 2.085297 3.233352 -1.060079 18 1 0 4.222762 -1.017475 -1.689688 19 1 0 4.976104 0.388350 -0.105802 20 6 0 -3.368988 0.087012 1.234905 21 6 0 -3.687777 -0.371673 -0.188481 22 6 0 -5.186031 -0.434982 -0.461217 23 8 0 -5.476393 -0.802531 -1.783340 24 1 0 -1.427057 -0.838253 1.351646 25 1 0 -1.736556 0.326020 2.613050 26 1 0 -3.843679 -0.578743 1.952342 27 1 0 -3.797908 1.073117 1.409510 28 1 0 -3.232048 0.294798 -0.912518 29 1 0 -3.252474 -1.357028 -0.353287 30 1 0 -5.669802 -1.113561 0.240588 31 1 0 -5.633339 0.541477 -0.321843 32 1 0 -5.160455 -1.681189 -1.942289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9851953 0.1988681 0.1855694 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1200.9977096243 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.59D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999790 0.020461 0.001262 0.000434 Ang= 2.35 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) = -809.388095592 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0013 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 -0.000205703 0.000152346 -0.000020862 2 8 0.000054721 0.000034980 0.000075761 3 7 0.000082548 -0.000052544 0.000068693 4 6 -0.000171386 -0.000127495 -0.000053334 5 6 0.000046392 0.000196614 0.000031275 6 7 0.000163784 -0.000196962 -0.000053158 7 6 -0.000502758 0.000159573 0.000026123 8 7 0.000345642 0.000074360 0.000115325 9 6 -0.000089719 -0.000243914 -0.000098018 10 7 0.000033598 0.000013171 0.000005168 11 6 -0.000112726 -0.000013825 0.000009527 12 7 0.000203098 0.000081438 0.000015650 13 1 0.000023749 0.000003000 -0.000048824 14 1 0.000028102 -0.000009460 -0.000000280 15 6 -0.000051729 0.000000672 0.000001858 16 1 0.000080230 -0.000017742 -0.000001356 17 1 0.000004829 0.000022271 0.000004586 18 1 0.000041122 -0.000033418 -0.000006440 19 1 -0.000023616 -0.000026561 -0.000027257 20 6 -0.000063028 0.000021708 0.000095252 21 6 0.000053768 -0.000043268 -0.000095472 22 6 -0.000040073 0.000008102 0.000080724 23 8 -0.000022777 -0.000013549 -0.000059618 24 1 -0.000001923 -0.000014306 -0.000008624 25 1 0.000043191 0.000033310 -0.000027127 26 1 0.000020430 -0.000029917 -0.000026027 27 1 0.000016845 -0.000028218 -0.000029215 28 1 -0.000013369 0.000008446 -0.000001607 29 1 -0.000000349 0.000023355 0.000026211 30 1 0.000019005 0.000002727 -0.000006411 31 1 0.000018387 -0.000017312 -0.000016682 32 1 0.000019711 0.000032418 0.000024157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502758 RMS 0.000095578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239429 RMS 0.000045602 Search for a local minimum. Step number 32 out of a maximum of 176 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 24 25 26 27 28 29 30 31 32 DE= -2.68D-06 DEPred=-2.01D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 4.2426D+00 3.1562D-01 Trust test= 1.33D+00 RLast= 1.05D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00009 0.00122 0.00222 0.00270 0.00318 Eigenvalues --- 0.00398 0.00622 0.00844 0.01340 0.01469 Eigenvalues --- 0.01814 0.02087 0.02205 0.02312 0.02466 Eigenvalues --- 0.02814 0.03405 0.03479 0.03732 0.04398 Eigenvalues --- 0.04614 0.04756 0.04819 0.05438 0.05706 Eigenvalues --- 0.05995 0.06808 0.07125 0.07975 0.08298 Eigenvalues --- 0.08537 0.09305 0.11603 0.11843 0.12167 Eigenvalues --- 0.12360 0.12818 0.13693 0.14008 0.15791 Eigenvalues --- 0.16053 0.16396 0.16473 0.18056 0.19575 Eigenvalues --- 0.20201 0.21761 0.22117 0.22195 0.22391 Eigenvalues --- 0.23766 0.24346 0.25682 0.26350 0.27024 Eigenvalues --- 0.27709 0.28247 0.29079 0.29378 0.30071 Eigenvalues --- 0.33598 0.33725 0.33745 0.33748 0.33805 Eigenvalues --- 0.33873 0.33970 0.34001 0.34058 0.35084 Eigenvalues --- 0.35782 0.37200 0.38285 0.38387 0.38580 Eigenvalues --- 0.39461 0.40980 0.41408 0.42731 0.43672 Eigenvalues --- 0.48567 0.49330 0.49865 0.50016 0.51364 Eigenvalues --- 0.52905 0.62208 0.65590 0.70075 0.90129 Eigenvalue 1 is -8.67D-05 should be greater than 0.000000 Eigenvector: D15 D16 D14 D18 D19 1 0.47475 0.46790 0.46425 0.33010 0.32325 D17 D11 D10 D12 D13 1 0.31960 0.07212 0.07193 -0.06684 -0.06665 Use linear search instead of GDIIS. RFO step: Lambda=-1.06648898D-04 EMin=-1.00000000D-04 I= 1 Eig= -1.00D-04 Dot1= 1.57D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.57D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.07D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.19552984 RMS(Int)= 0.01156820 Iteration 2 RMS(Cart)= 0.06281829 RMS(Int)= 0.00045772 Iteration 3 RMS(Cart)= 0.00098987 RMS(Int)= 0.00014183 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00014183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60560 0.00006 0.00000 -0.00060 -0.00060 2.60499 R2 2.73832 -0.00016 0.00000 0.00145 0.00145 2.73977 R3 2.03869 0.00000 0.00000 -0.00001 -0.00001 2.03867 R4 2.04504 0.00002 0.00000 -0.00018 -0.00018 2.04487 R5 1.79645 -0.00004 0.00000 0.00021 0.00021 1.79666 R6 2.53700 -0.00013 0.00000 -0.00279 -0.00279 2.53421 R7 1.88453 -0.00001 0.00000 -0.00008 -0.00008 1.88445 R8 2.74427 0.00001 0.00000 -0.00129 -0.00129 2.74298 R9 2.65941 -0.00013 0.00000 0.00302 0.00302 2.66243 R10 2.52524 0.00013 0.00000 0.00030 0.00030 2.52554 R11 2.62140 0.00006 0.00000 -0.00036 -0.00036 2.62103 R12 2.60770 -0.00005 0.00000 -0.00110 -0.00110 2.60660 R13 2.41818 -0.00024 0.00000 0.00145 0.00145 2.41963 R14 2.58796 0.00022 0.00000 -0.00256 -0.00256 2.58540 R15 2.02492 -0.00000 0.00000 -0.00004 -0.00004 2.02488 R16 2.57035 -0.00021 0.00000 0.00143 0.00144 2.57178 R17 2.50954 0.00003 0.00000 0.00060 0.00060 2.51014 R18 2.48610 0.00001 0.00000 -0.00046 -0.00046 2.48564 R19 2.49496 -0.00009 0.00000 0.00037 0.00037 2.49533 R20 2.03179 0.00002 0.00000 -0.00011 -0.00011 2.03167 R21 2.88645 -0.00002 0.00000 0.00236 0.00236 2.88881 R22 2.03668 0.00002 0.00000 -0.00128 -0.00128 2.03541 R23 2.05597 -0.00004 0.00000 -0.00034 -0.00034 2.05564 R24 2.88952 0.00005 0.00000 -0.00136 -0.00136 2.88816 R25 2.05562 -0.00001 0.00000 0.00080 0.00080 2.05642 R26 2.05873 -0.00004 0.00000 -0.00005 -0.00005 2.05868 R27 2.88030 0.00000 0.00000 -0.00017 -0.00017 2.88014 R28 2.04938 -0.00001 0.00000 0.00009 0.00009 2.04947 R29 2.05934 -0.00003 0.00000 0.00020 0.00020 2.05954 R30 2.65061 0.00004 0.00000 0.00020 0.00020 2.65081 R31 2.05888 -0.00002 0.00000 0.00015 0.00015 2.05903 R32 2.04666 -0.00002 0.00000 0.00013 0.00013 2.04678 R33 1.78988 -0.00004 0.00000 0.00012 0.00012 1.79001 A1 1.96159 -0.00004 0.00000 -0.00008 -0.00008 1.96151 A2 1.88159 0.00003 0.00000 0.00006 0.00006 1.88165 A3 1.94383 -0.00003 0.00000 0.00058 0.00058 1.94441 A4 1.88214 0.00002 0.00000 -0.00088 -0.00088 1.88126 A5 1.88496 0.00005 0.00000 -0.00074 -0.00074 1.88422 A6 1.90840 -0.00004 0.00000 0.00105 0.00105 1.90945 A7 1.89784 -0.00004 0.00000 0.00079 0.00079 1.89863 A8 1.97026 0.00002 0.00000 0.00224 0.00119 1.97145 A9 2.22458 -0.00008 0.00000 0.01838 0.01734 2.24191 A10 2.04844 0.00006 0.00000 0.00139 0.00033 2.04878 A11 2.20412 -0.00008 0.00000 0.00429 0.00429 2.20842 A12 2.02451 0.00006 0.00000 -0.00259 -0.00259 2.02192 A13 2.05441 0.00002 0.00000 -0.00170 -0.00170 2.05271 A14 2.35264 -0.00001 0.00000 0.00029 0.00029 2.35292 A15 2.01463 0.00003 0.00000 -0.00030 -0.00030 2.01433 A16 1.91591 -0.00002 0.00000 0.00002 0.00002 1.91593 A17 1.82393 0.00001 0.00000 0.00011 0.00011 1.82403 A18 1.99105 -0.00002 0.00000 -0.00035 -0.00035 1.99070 A19 2.18031 0.00009 0.00000 -0.00181 -0.00181 2.17850 A20 2.11179 -0.00007 0.00000 0.00216 0.00216 2.11396 A21 2.26151 0.00007 0.00000 -0.00030 -0.00030 2.26121 A22 2.17637 -0.00005 0.00000 -0.00042 -0.00042 2.17595 A23 1.84434 -0.00002 0.00000 0.00049 0.00049 1.84484 A24 1.84937 0.00004 0.00000 -0.00028 -0.00028 1.84909 A25 2.22651 -0.00002 0.00000 0.00152 0.00152 2.22803 A26 2.20724 -0.00001 0.00000 -0.00120 -0.00120 2.20603 A27 1.94065 0.00000 0.00000 -0.00091 -0.00091 1.93974 A28 2.23951 0.00002 0.00000 0.00006 0.00006 2.23957 A29 2.02950 0.00000 0.00000 0.00013 0.00013 2.02963 A30 2.01416 -0.00002 0.00000 -0.00019 -0.00019 2.01398 A31 2.09057 -0.00005 0.00000 0.00133 0.00133 2.09189 A32 1.93987 0.00007 0.00000 0.01100 0.01100 1.95087 A33 1.89526 -0.00002 0.00000 -0.00132 -0.00135 1.89390 A34 1.91894 -0.00005 0.00000 -0.01134 -0.01133 1.90760 A35 1.92636 -0.00003 0.00000 0.00017 0.00016 1.92652 A36 1.90954 0.00001 0.00000 -0.00144 -0.00141 1.90814 A37 1.87265 0.00002 0.00000 0.00253 0.00251 1.87517 A38 1.98750 0.00002 0.00000 -0.00328 -0.00328 1.98422 A39 1.87812 -0.00001 0.00000 0.00153 0.00153 1.87965 A40 1.90872 0.00000 0.00000 -0.00055 -0.00055 1.90816 A41 1.91706 -0.00001 0.00000 0.00167 0.00167 1.91873 A42 1.91626 -0.00002 0.00000 0.00010 0.00010 1.91636 A43 1.85091 0.00002 0.00000 0.00083 0.00083 1.85175 A44 1.96489 -0.00006 0.00000 0.00190 0.00190 1.96679 A45 1.92786 0.00002 0.00000 -0.00299 -0.00299 1.92488 A46 1.90576 0.00001 0.00000 0.00064 0.00064 1.90640 A47 1.89562 0.00001 0.00000 -0.00038 -0.00037 1.89524 A48 1.90502 0.00003 0.00000 -0.00018 -0.00018 1.90483 A49 1.86173 -0.00001 0.00000 0.00097 0.00097 1.86271 A50 1.96388 0.00002 0.00000 -0.00040 -0.00040 1.96347 A51 1.92525 -0.00001 0.00000 0.00020 0.00020 1.92545 A52 1.92357 -0.00000 0.00000 0.00034 0.00034 1.92391 A53 1.93055 -0.00001 0.00000 -0.00038 -0.00038 1.93017 A54 1.84632 -0.00001 0.00000 0.00041 0.00041 1.84674 A55 1.87052 0.00001 0.00000 -0.00015 -0.00015 1.87037 A56 1.90945 -0.00000 0.00000 -0.00052 -0.00052 1.90893 D1 -1.19423 -0.00000 0.00000 -0.00017 -0.00017 -1.19439 D2 3.01715 -0.00002 0.00000 0.00092 0.00092 3.01807 D3 0.92358 0.00002 0.00000 -0.00076 -0.00076 0.92282 D4 -1.97208 -0.00002 0.00000 0.00010 0.00010 -1.97198 D5 1.11545 -0.00001 0.00000 -0.00602 -0.00602 1.10943 D6 0.09941 0.00001 0.00000 -0.00044 -0.00044 0.09897 D7 -3.09625 0.00002 0.00000 -0.00656 -0.00656 -3.10281 D8 2.15997 0.00000 0.00000 -0.00007 -0.00007 2.15990 D9 -1.03568 0.00001 0.00000 -0.00619 -0.00619 -1.04187 D10 3.05343 0.00001 0.00000 0.04316 0.04322 3.09665 D11 -0.10670 0.00001 0.00000 0.04327 0.04334 -0.06337 D12 0.22274 -0.00001 0.00000 -0.04010 -0.04017 0.18258 D13 -2.93739 -0.00001 0.00000 -0.03999 -0.04005 -2.97744 D14 -2.58348 0.00003 0.00000 0.27855 0.27856 -2.30492 D15 -0.46126 0.00002 0.00000 0.28485 0.28487 -0.17639 D16 1.58274 0.00000 0.00000 0.28074 0.28078 1.86353 D17 0.88105 0.00002 0.00000 0.19176 0.19172 1.07278 D18 3.00327 0.00001 0.00000 0.19806 0.19803 -3.08188 D19 -1.23591 -0.00000 0.00000 0.19395 0.19395 -1.04196 D20 -0.03214 0.00000 0.00000 0.00466 0.00467 -0.02748 D21 3.11374 0.00001 0.00000 0.00250 0.00250 3.11624 D22 3.12827 0.00000 0.00000 0.00455 0.00456 3.13283 D23 -0.00903 0.00000 0.00000 0.00239 0.00239 -0.00664 D24 -3.12362 -0.00001 0.00000 -0.00309 -0.00309 -3.12671 D25 0.00109 -0.00001 0.00000 -0.00292 -0.00292 -0.00182 D26 -3.13464 0.00001 0.00000 -0.00297 -0.00297 -3.13761 D27 0.00284 0.00001 0.00000 -0.00089 -0.00089 0.00195 D28 -3.13677 -0.00001 0.00000 0.00295 0.00295 -3.13382 D29 0.01681 -0.00000 0.00000 -0.00003 -0.00003 0.01678 D30 0.00805 -0.00001 0.00000 0.00132 0.00132 0.00937 D31 -3.12155 0.00000 0.00000 -0.00166 -0.00166 -3.12322 D32 -0.01317 -0.00001 0.00000 0.00009 0.00009 -0.01308 D33 3.13660 0.00000 0.00000 0.00017 0.00017 3.13676 D34 3.11394 0.00001 0.00000 -0.00452 -0.00452 3.10942 D35 0.01851 0.00000 0.00000 0.00072 0.00072 0.01923 D36 -0.03547 0.00000 0.00000 -0.00461 -0.00461 -0.04008 D37 -3.13090 -0.00000 0.00000 0.00063 0.00063 -3.13027 D38 -3.11336 -0.00001 0.00000 0.00370 0.00370 -3.10966 D39 0.01642 -0.00001 0.00000 0.00666 0.00666 0.02308 D40 -0.01504 0.00000 0.00000 -0.00122 -0.00122 -0.01625 D41 3.11474 -0.00001 0.00000 0.00175 0.00174 3.11648 D42 -0.01395 0.00000 0.00000 -0.00168 -0.00167 -0.01563 D43 -3.14121 0.00001 0.00000 -0.00525 -0.00525 3.13672 D44 0.00419 -0.00000 0.00000 0.00116 0.00116 0.00535 D45 3.14115 0.00000 0.00000 0.00133 0.00133 -3.14071 D46 0.00161 0.00001 0.00000 0.00112 0.00112 0.00273 D47 -3.13538 0.00000 0.00000 0.00096 0.00096 -3.13443 D48 1.14957 -0.00001 0.00000 0.01018 0.01018 1.15975 D49 -3.00438 -0.00001 0.00000 0.01127 0.01127 -2.99311 D50 -1.00127 0.00000 0.00000 0.01279 0.01279 -0.98848 D51 -0.95439 -0.00001 0.00000 0.00447 0.00446 -0.94992 D52 1.17485 -0.00001 0.00000 0.00556 0.00556 1.18041 D53 -3.10523 0.00000 0.00000 0.00708 0.00707 -3.09816 D54 -3.01116 -0.00001 0.00000 0.00215 0.00215 -3.00901 D55 -0.88193 -0.00002 0.00000 0.00325 0.00325 -0.87868 D56 1.12118 -0.00000 0.00000 0.00476 0.00476 1.12595 D57 3.11115 -0.00000 0.00000 0.00471 0.00471 3.11586 D58 -1.04966 -0.00002 0.00000 0.00340 0.00340 -1.04626 D59 0.99242 -0.00000 0.00000 0.00323 0.00323 0.99565 D60 1.00356 0.00001 0.00000 0.00376 0.00376 1.00731 D61 3.12593 -0.00000 0.00000 0.00245 0.00245 3.12838 D62 -1.11517 0.00001 0.00000 0.00228 0.00228 -1.11289 D63 -1.02531 0.00000 0.00000 0.00172 0.00172 -1.02359 D64 1.09707 -0.00001 0.00000 0.00042 0.00042 1.09748 D65 3.13915 0.00000 0.00000 0.00025 0.00025 3.13939 D66 3.09858 -0.00000 0.00000 0.00223 0.00223 3.10082 D67 -1.01962 0.00000 0.00000 0.00160 0.00160 -1.01802 D68 1.04244 0.00000 0.00000 0.00175 0.00175 1.04419 D69 0.95798 0.00000 0.00000 0.00503 0.00503 0.96302 D70 3.12296 0.00000 0.00000 0.00440 0.00440 3.12736 D71 -1.09816 0.00001 0.00000 0.00454 0.00454 -1.09361 D72 -1.06545 -0.00001 0.00000 0.00418 0.00418 -1.06127 D73 1.09953 -0.00001 0.00000 0.00355 0.00355 1.10308 D74 -3.12159 -0.00001 0.00000 0.00369 0.00369 -3.11790 D75 1.11108 -0.00001 0.00000 0.00519 0.00519 1.11627 D76 -1.05096 -0.00001 0.00000 0.00550 0.00550 -1.04546 D77 -3.07086 -0.00001 0.00000 0.00564 0.00564 -3.06522 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.969120 0.001800 NO RMS Displacement 0.254996 0.001200 NO Predicted change in Energy=-3.083704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.526298 -5.069735 0.484966 2 8 0 7.200371 -5.292159 1.666671 3 7 0 2.702594 -0.562545 1.691792 4 6 0 3.878946 -1.194646 1.569141 5 6 0 4.075804 -2.528020 1.158838 6 7 0 3.238732 -3.573970 0.799616 7 6 0 4.032315 -4.542327 0.531335 8 7 0 5.357738 -4.230731 0.665334 9 6 0 5.391269 -2.936031 1.083366 10 7 0 6.478264 -2.227417 1.367462 11 6 0 6.164209 -1.005033 1.737971 12 7 0 4.963842 -0.466136 1.849137 13 1 0 6.191774 -6.024806 0.111091 14 1 0 2.795440 0.368418 2.036916 15 6 0 1.365716 -1.125675 1.641268 16 1 0 3.721871 -5.519353 0.219561 17 1 0 6.985258 -0.357295 1.987346 18 1 0 7.164557 -4.599026 -0.251234 19 1 0 7.595583 -4.475870 1.951994 20 6 0 0.447986 -0.325835 0.716642 21 6 0 0.849253 -0.394832 -0.756476 22 6 0 -0.100843 0.380481 -1.661516 23 8 0 0.300121 0.358115 -3.005553 24 1 0 1.437265 -2.147049 1.306903 25 1 0 0.943390 -1.139616 2.643638 26 1 0 -0.563353 -0.706870 0.843946 27 1 0 0.422842 0.712923 1.043986 28 1 0 1.851791 -0.003930 -0.891837 29 1 0 0.873645 -1.437312 -1.073400 30 1 0 -1.116624 0.000032 -1.558282 31 1 0 -0.120366 1.425302 -1.376739 32 1 0 0.269312 -0.532054 -3.327882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378504 0.000000 3 N 6.032570 6.526858 0.000000 4 C 4.816661 5.275509 1.341044 0.000000 5 C 3.594348 4.202532 2.456184 1.408896 0.000000 6 N 3.625522 4.404378 3.186236 2.581323 1.386990 7 C 2.549561 3.447871 4.353560 3.508209 2.110233 8 N 1.449825 2.350447 4.643167 3.495927 2.187722 9 C 2.489792 3.027282 3.637663 2.357015 1.379354 10 N 2.976554 3.162848 4.139164 2.804237 2.430165 11 C 4.268832 4.411141 3.490086 2.299322 2.648834 12 N 5.049292 5.322204 2.268765 1.336459 2.348721 13 H 1.078819 1.993456 6.671528 5.550273 4.219314 14 H 6.775054 7.182105 0.997207 1.958563 3.286291 15 C 6.597291 7.169619 1.451520 2.515211 3.089318 16 H 2.852614 3.774348 5.270326 4.533115 3.155246 17 H 4.967381 4.949949 4.297754 3.244260 3.723358 18 H 1.082096 2.039626 6.322787 5.069399 3.977155 19 H 1.910030 0.950752 6.270818 4.972564 4.100251 20 C 7.713893 8.435736 2.467835 3.640477 4.266875 21 C 7.458199 8.378076 3.075227 3.902209 4.316197 22 C 8.844843 9.826668 4.471380 5.362546 5.818777 23 O 8.967193 10.068203 5.355795 6.012227 6.318838 24 H 5.925869 6.575297 2.063941 2.633942 2.670009 25 H 7.160626 7.572839 2.081784 3.126510 3.734209 26 H 8.332263 9.054124 3.377289 4.527456 4.993748 27 H 8.426376 9.076544 2.691420 3.982369 4.884776 28 H 7.029152 7.944724 2.776879 3.403465 3.939865 29 H 6.897499 7.899069 3.428784 4.009207 4.052944 30 H 9.396364 10.372079 5.046375 6.013630 6.382405 31 H 9.477848 10.391334 4.619147 5.615766 6.298075 32 H 8.618482 9.779762 5.578433 6.119585 6.213205 6 7 8 9 10 6 N 0.000000 7 C 1.280416 0.000000 8 N 2.222511 1.368135 0.000000 9 C 2.262940 2.175243 1.360928 0.000000 10 N 3.553902 3.469954 2.400381 1.328308 0.000000 11 C 4.004792 4.302718 3.493719 2.180526 1.315344 12 N 3.706229 4.384025 3.965945 2.620969 2.372256 13 H 3.898861 2.652850 2.054630 3.335665 4.010075 14 H 4.155700 5.283185 5.440476 4.308940 4.555187 15 C 3.195421 4.473948 5.150734 4.449013 5.237075 16 H 2.086720 1.071521 2.129629 3.194777 4.444347 17 H 5.078795 5.324878 4.404548 3.163520 2.034369 18 H 4.191316 3.229020 2.059207 2.773312 2.952236 19 H 4.596036 3.836608 2.592978 2.825707 2.577909 20 C 4.283168 5.537198 6.273477 5.602112 6.356402 21 C 4.270591 5.384427 6.087865 5.520201 6.289297 22 C 5.731284 6.791586 7.514893 6.978318 7.698084 23 O 6.210961 7.103040 7.753219 7.313716 7.998606 24 H 2.353449 3.615680 4.485916 4.038144 5.042003 25 H 3.820352 5.057838 5.740658 5.044322 5.783319 26 H 4.762151 5.994049 6.892664 6.362704 7.222915 27 H 5.134823 6.395995 6.995448 6.164550 6.739316 28 H 4.186861 5.232318 5.708090 5.002654 5.608261 29 H 3.696908 4.710997 5.561787 5.225584 6.163914 30 H 6.107561 7.177123 8.047434 7.612584 8.438237 31 H 6.404122 7.516522 8.134519 7.446574 8.025891 32 H 5.925111 6.718336 7.451045 7.174445 7.966907 11 12 13 14 15 11 C 0.000000 12 N 1.320473 0.000000 13 H 5.276895 5.952095 0.000000 14 H 3.650252 2.331032 7.491141 0.000000 15 C 4.800983 3.663975 7.045123 2.105460 0.000000 16 H 5.352538 5.452798 2.523424 6.231123 5.184314 17 H 1.075116 2.029056 6.022510 4.252493 5.682379 18 H 4.227814 5.131811 1.763643 7.000022 7.019422 19 H 3.760498 4.797354 2.785463 6.820243 7.080367 20 C 5.846334 4.657809 8.113943 2.781303 1.528695 21 C 5.902827 4.870744 7.809725 3.489016 2.559305 22 C 7.261339 6.220329 9.152424 4.697553 3.915059 23 O 7.664640 6.782160 9.228582 5.626119 4.993002 24 H 4.882009 3.944139 6.250785 2.950446 1.077091 25 H 5.300500 4.153173 7.604236 2.464218 1.087795 26 H 6.793251 5.623010 8.628398 3.723024 2.128950 27 H 6.032933 4.760161 8.918961 2.594959 2.150860 28 H 5.149276 4.172702 7.489477 3.099469 2.812686 29 H 6.006724 5.119972 7.122543 4.077746 2.776450 30 H 8.055182 6.985692 9.617596 5.325918 4.203136 31 H 7.423195 6.311338 9.877290 4.612154 4.221882 32 H 7.786936 6.988883 8.779090 5.997768 5.123177 16 17 18 19 20 16 H 0.000000 17 H 6.357798 0.000000 18 H 3.594543 4.799549 0.000000 19 H 4.369877 4.163701 2.248369 0.000000 20 C 6.159386 6.659700 8.019306 8.356855 0.000000 21 C 5.955274 6.721646 7.603524 8.336885 1.528349 22 C 7.277337 8.004458 8.920226 9.791659 2.540813 23 O 7.526909 8.374480 8.903932 10.058253 3.787398 24 H 4.215941 5.869109 6.421982 6.615468 2.154972 25 H 5.725224 6.127554 7.684447 7.473997 2.149646 26 H 6.474024 7.642715 8.721748 9.055460 1.088210 27 H 7.099614 6.715698 8.680156 8.899228 1.089405 28 H 5.928937 5.896359 7.053422 7.815163 2.159049 29 H 5.142684 6.920001 7.088580 7.973098 2.149608 30 H 7.552176 8.850969 9.562305 10.404724 2.780193 31 H 8.095628 8.061303 9.519947 10.268406 2.787785 32 H 7.026924 8.566570 8.576155 9.854188 4.053717 21 22 23 24 25 21 C 0.000000 22 C 1.524104 0.000000 23 O 2.434506 1.402749 0.000000 24 H 2.770118 4.191146 5.115292 0.000000 25 H 3.482002 4.683532 5.879655 1.745192 0.000000 26 H 2.157353 2.770124 4.086370 2.508171 2.386720 27 H 2.156528 2.775700 4.066905 3.045919 2.502350 28 H 1.084532 2.133766 2.646989 3.098265 3.822899 29 H 1.089862 2.144733 2.699204 2.547005 3.729592 30 H 2.159510 1.089592 2.056692 4.397908 4.816491 31 H 2.153550 1.083112 1.992168 4.731791 4.886083 32 H 2.639562 1.935590 0.947230 5.045151 6.040079 26 27 28 29 30 26 H 0.000000 27 H 1.740232 0.000000 28 H 3.056139 2.510615 0.000000 29 H 2.504939 3.051238 1.744797 0.000000 30 H 2.564472 3.106440 3.042310 2.502447 0.000000 31 H 3.110279 2.581176 2.483392 3.045428 1.748395 32 H 4.257703 4.548271 2.952536 2.503478 2.309853 31 32 31 H 0.000000 32 H 2.791067 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.933822 -1.511516 -0.403883 2 8 0 4.928017 -0.729630 0.144299 3 7 0 -1.182424 1.511421 0.634278 4 6 0 0.051429 1.282730 0.161302 5 6 0 0.815598 0.113012 0.342391 6 7 0 0.625367 -1.084398 1.016011 7 6 0 1.700027 -1.746908 0.802354 8 7 0 2.609778 -1.095299 0.015239 9 6 0 2.049961 0.111154 -0.273207 10 7 0 2.599045 1.082836 -0.993446 11 6 0 1.791917 2.117091 -1.088268 12 7 0 0.586800 2.265445 -0.569295 13 1 0 4.084425 -2.523873 -0.062853 14 1 0 -1.518040 2.425563 0.419501 15 6 0 -1.939471 0.731082 1.595975 16 1 0 1.899576 -2.728445 1.183043 17 1 0 2.155284 2.954119 -1.656795 18 1 0 3.964153 -1.488206 -1.485303 19 1 0 4.875214 0.141573 -0.232726 20 6 0 -3.365962 0.466461 1.114305 21 6 0 -3.440835 -0.435969 -0.116900 22 6 0 -4.873659 -0.713765 -0.555919 23 8 0 -4.936770 -1.499095 -1.716514 24 1 0 -1.422188 -0.198390 1.765167 25 1 0 -1.972514 1.263082 2.544227 26 1 0 -3.915171 0.015791 1.938602 27 1 0 -3.858332 1.415774 0.906505 28 1 0 -2.906271 0.014261 -0.946203 29 1 0 -2.943996 -1.381372 0.100268 30 1 0 -5.433667 -1.180789 0.253703 31 1 0 -5.377288 0.213697 -0.799442 32 1 0 -4.568098 -2.353256 -1.538371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8664445 0.2187840 0.2005305 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1209.9983450725 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.59D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.993349 0.114745 0.009487 0.001352 Ang= 13.22 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) = -809.388157189 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0013 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 -0.000619899 0.000487002 -0.000046642 2 8 0.000150850 0.000035361 0.000232963 3 7 0.000039754 0.000402410 0.001010564 4 6 0.000088992 -0.000653399 -0.000509481 5 6 -0.000201708 0.000708720 0.000424238 6 7 0.000204952 -0.000362796 -0.000373576 7 6 -0.001650460 0.000609064 0.000235174 8 7 0.001176771 0.000202893 0.000581187 9 6 0.000017196 -0.000737469 -0.000547207 10 7 -0.000042014 0.000085906 -0.000027807 11 6 -0.000334700 -0.000094433 0.000122400 12 7 0.000494576 0.000176491 -0.000019823 13 1 0.000113690 0.000009298 -0.000127619 14 1 0.000121781 -0.000107534 -0.000093005 15 6 -0.000179971 0.000119774 -0.000203642 16 1 0.000269938 -0.000079309 -0.000007706 17 1 0.000028717 0.000072038 0.000017182 18 1 0.000112874 -0.000101253 -0.000050324 19 1 -0.000112401 -0.000071658 -0.000131952 20 6 -0.000451929 -0.000032181 0.000226373 21 6 -0.000004528 -0.000400670 -0.000292356 22 6 -0.000056113 0.000124475 0.000239420 23 8 -0.000088237 -0.000051461 -0.000195271 24 1 -0.000154135 -0.000420879 -0.000121808 25 1 0.000557124 0.000127610 -0.000251311 26 1 0.000031017 -0.000147708 -0.000157852 27 1 0.000134201 -0.000204894 0.000000828 28 1 0.000041766 0.000065283 -0.000130108 29 1 0.000114261 0.000188450 0.000146466 30 1 0.000063809 -0.000001746 0.000014521 31 1 0.000046825 -0.000055698 -0.000053057 32 1 0.000087002 0.000108311 0.000089230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650460 RMS 0.000347139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001514058 RMS 0.000273610 Search for a local minimum. Step number 33 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 33 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00101 0.00063 0.00173 0.00268 0.00318 Eigenvalues --- 0.00363 0.00623 0.00842 0.01333 0.01463 Eigenvalues --- 0.01805 0.02084 0.02201 0.02310 0.02465 Eigenvalues --- 0.02813 0.03420 0.03468 0.03726 0.04346 Eigenvalues --- 0.04564 0.04752 0.04820 0.05411 0.05699 Eigenvalues --- 0.05988 0.06691 0.07113 0.07957 0.08312 Eigenvalues --- 0.08503 0.09317 0.11295 0.11794 0.12040 Eigenvalues --- 0.12344 0.12480 0.13615 0.14003 0.15913 Eigenvalues --- 0.16050 0.16313 0.16427 0.17911 0.19078 Eigenvalues --- 0.19700 0.21738 0.21847 0.22160 0.22390 Eigenvalues --- 0.23588 0.23939 0.25577 0.25955 0.26921 Eigenvalues --- 0.27702 0.28242 0.29028 0.29322 0.29857 Eigenvalues --- 0.33166 0.33711 0.33733 0.33746 0.33785 Eigenvalues --- 0.33873 0.33960 0.33985 0.34017 0.34306 Eigenvalues --- 0.35390 0.36981 0.38282 0.38350 0.38581 Eigenvalues --- 0.39410 0.40381 0.41213 0.42387 0.43134 Eigenvalues --- 0.48257 0.48930 0.49859 0.49965 0.51210 Eigenvalues --- 0.52901 0.62116 0.65586 0.69975 0.88735 RFO step: Lambda=-1.28740259D-03 EMin=-1.01413616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.19293479 RMS(Int)= 0.03356728 Iteration 2 RMS(Cart)= 0.16233350 RMS(Int)= 0.00414698 Iteration 3 RMS(Cart)= 0.01217725 RMS(Int)= 0.00258251 Iteration 4 RMS(Cart)= 0.00006684 RMS(Int)= 0.00258244 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00258244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60499 0.00011 0.00000 0.00728 0.00728 2.61228 R2 2.73977 -0.00048 0.00000 -0.01920 -0.01920 2.72057 R3 2.03867 0.00000 0.00000 0.00172 0.00172 2.04039 R4 2.04487 0.00006 0.00000 0.00465 0.00465 2.04952 R5 1.79666 -0.00015 0.00000 -0.00062 -0.00062 1.79604 R6 2.53421 -0.00038 0.00000 -0.02541 -0.02541 2.50880 R7 1.88445 -0.00012 0.00000 -0.00507 -0.00507 1.87938 R8 2.74298 0.00012 0.00000 -0.00328 -0.00328 2.73969 R9 2.66243 -0.00099 0.00000 -0.01965 -0.01964 2.64279 R10 2.52554 0.00022 0.00000 0.02929 0.02926 2.55480 R11 2.62103 0.00008 0.00000 0.00952 0.00901 2.63004 R12 2.60660 -0.00014 0.00000 -0.00235 -0.00247 2.60413 R13 2.41963 -0.00073 0.00000 -0.01442 -0.01456 2.40507 R14 2.58540 0.00088 0.00000 0.02675 0.02714 2.61254 R15 2.02488 -0.00000 0.00000 -0.00115 -0.00115 2.02373 R16 2.57178 -0.00068 0.00000 -0.01941 -0.01899 2.55279 R17 2.51014 0.00005 0.00000 -0.00137 -0.00134 2.50880 R18 2.48564 0.00012 0.00000 0.01925 0.01924 2.50488 R19 2.49533 -0.00021 0.00000 -0.01502 -0.01505 2.48028 R20 2.03167 0.00007 0.00000 0.00118 0.00118 2.03285 R21 2.88881 -0.00010 0.00000 0.00069 0.00069 2.88950 R22 2.03541 0.00043 0.00000 0.00627 0.00627 2.04168 R23 2.05564 -0.00045 0.00000 -0.01213 -0.01213 2.04351 R24 2.88816 0.00023 0.00000 0.01288 0.01288 2.90104 R25 2.05642 0.00000 0.00000 -0.00044 -0.00044 2.05598 R26 2.05868 -0.00020 0.00000 -0.00660 -0.00660 2.05208 R27 2.88014 -0.00003 0.00000 0.00154 0.00154 2.88168 R28 2.04947 0.00008 0.00000 0.00159 0.00159 2.05106 R29 2.05954 -0.00022 0.00000 -0.00727 -0.00727 2.05227 R30 2.65081 0.00010 0.00000 0.00720 0.00720 2.65802 R31 2.05903 -0.00006 0.00000 -0.00260 -0.00260 2.05643 R32 2.04678 -0.00007 0.00000 -0.00222 -0.00222 2.04456 R33 1.79001 -0.00013 0.00000 -0.00044 -0.00044 1.78957 A1 1.96151 -0.00014 0.00000 0.00258 0.00256 1.96408 A2 1.88165 0.00005 0.00000 0.00494 0.00490 1.88655 A3 1.94441 -0.00005 0.00000 -0.01479 -0.01486 1.92955 A4 1.88126 0.00012 0.00000 0.00240 0.00238 1.88364 A5 1.88422 0.00015 0.00000 0.02257 0.02257 1.90679 A6 1.90945 -0.00013 0.00000 -0.01816 -0.01822 1.89123 A7 1.89863 -0.00021 0.00000 -0.01244 -0.01244 1.88618 A8 1.97145 0.00064 0.00000 0.03220 0.01355 1.98500 A9 2.24191 -0.00151 0.00000 -0.01716 -0.03585 2.20607 A10 2.04878 0.00087 0.00000 0.05370 0.03468 2.08345 A11 2.20842 -0.00135 0.00000 -0.00909 -0.00934 2.19907 A12 2.02192 0.00096 0.00000 0.00883 0.00857 2.03049 A13 2.05271 0.00039 0.00000 0.00088 0.00069 2.05340 A14 2.35292 -0.00035 0.00000 -0.00796 -0.00796 2.34496 A15 2.01433 0.00013 0.00000 0.01196 0.01212 2.02644 A16 1.91593 0.00022 0.00000 -0.00402 -0.00424 1.91170 A17 1.82403 -0.00017 0.00000 0.00346 0.00322 1.82725 A18 1.99070 0.00005 0.00000 -0.00488 -0.00440 1.98630 A19 2.17850 0.00026 0.00000 0.02358 0.02311 2.20162 A20 2.11396 -0.00031 0.00000 -0.01847 -0.01893 2.09502 A21 2.26121 0.00016 0.00000 0.01630 0.01286 2.27407 A22 2.17595 -0.00007 0.00000 -0.00870 -0.01190 2.16405 A23 1.84484 -0.00009 0.00000 -0.00135 -0.00287 1.84196 A24 1.84909 -0.00002 0.00000 0.00761 0.00822 1.85731 A25 2.22803 -0.00021 0.00000 -0.00688 -0.00712 2.22090 A26 2.20603 0.00023 0.00000 -0.00080 -0.00120 2.20483 A27 1.93974 0.00004 0.00000 -0.00049 -0.00038 1.93935 A28 2.23957 0.00005 0.00000 0.00618 0.00617 2.24574 A29 2.02963 0.00002 0.00000 -0.00772 -0.00777 2.02186 A30 2.01398 -0.00006 0.00000 0.00149 0.00144 2.01542 A31 2.09189 -0.00039 0.00000 -0.01148 -0.01147 2.08042 A32 1.95087 0.00065 0.00000 0.04534 0.04537 1.99624 A33 1.89390 -0.00005 0.00000 -0.00264 -0.00265 1.89125 A34 1.90760 -0.00052 0.00000 -0.04190 -0.04232 1.86529 A35 1.92652 -0.00039 0.00000 -0.02070 -0.02069 1.90583 A36 1.90814 0.00019 0.00000 0.01657 0.01698 1.92512 A37 1.87517 0.00009 0.00000 0.00108 0.00091 1.87607 A38 1.98422 0.00001 0.00000 -0.00545 -0.00551 1.97871 A39 1.87965 0.00002 0.00000 -0.00678 -0.00687 1.87278 A40 1.90816 -0.00006 0.00000 0.00142 0.00142 1.90958 A41 1.91873 -0.00006 0.00000 -0.00734 -0.00741 1.91131 A42 1.91636 0.00001 0.00000 -0.00243 -0.00242 1.91394 A43 1.85175 0.00008 0.00000 0.02256 0.02258 1.87433 A44 1.96679 -0.00023 0.00000 -0.01513 -0.01516 1.95163 A45 1.92488 0.00016 0.00000 0.00642 0.00628 1.93116 A46 1.90640 0.00000 0.00000 0.00124 0.00128 1.90769 A47 1.89524 -0.00003 0.00000 -0.00937 -0.00938 1.88586 A48 1.90483 0.00018 0.00000 0.01271 0.01274 1.91757 A49 1.86271 -0.00006 0.00000 0.00531 0.00532 1.86802 A50 1.96347 0.00007 0.00000 0.00047 0.00047 1.96394 A51 1.92545 -0.00007 0.00000 -0.00290 -0.00290 1.92255 A52 1.92391 0.00002 0.00000 0.00083 0.00083 1.92474 A53 1.93017 0.00001 0.00000 -0.00036 -0.00036 1.92981 A54 1.84674 -0.00006 0.00000 -0.00449 -0.00449 1.84225 A55 1.87037 0.00003 0.00000 0.00679 0.00679 1.87715 A56 1.90893 -0.00003 0.00000 -0.00324 -0.00324 1.90570 D1 -1.19439 0.00002 0.00000 0.04296 0.04300 -1.15139 D2 3.01807 -0.00008 0.00000 0.03530 0.03534 3.05341 D3 0.92282 0.00008 0.00000 0.06332 0.06324 0.98606 D4 -1.97198 -0.00005 0.00000 -0.14073 -0.14078 -2.11276 D5 1.10943 0.00001 0.00000 0.01661 0.01670 1.12613 D6 0.09897 0.00001 0.00000 -0.13157 -0.13165 -0.03268 D7 -3.10281 0.00006 0.00000 0.02576 0.02584 -3.07697 D8 2.15990 -0.00000 0.00000 -0.13961 -0.13970 2.02020 D9 -1.04187 0.00005 0.00000 0.01773 0.01778 -1.02409 D10 3.09665 0.00001 0.00000 0.08644 0.08456 -3.10198 D11 -0.06337 0.00007 0.00000 0.12799 0.12616 0.06279 D12 0.18258 -0.00011 0.00000 -0.28789 -0.28606 -0.10348 D13 -2.97744 -0.00006 0.00000 -0.24635 -0.24446 3.06128 D14 -2.30492 0.00027 0.00000 0.44442 0.44450 -1.86042 D15 -0.17639 0.00016 0.00000 0.44584 0.44624 0.26984 D16 1.86353 -0.00004 0.00000 0.42249 0.42337 2.28690 D17 1.07278 0.00018 0.00000 0.05885 0.05802 1.13080 D18 -3.08188 0.00007 0.00000 0.06027 0.05976 -3.02212 D19 -1.04196 -0.00013 0.00000 0.03692 0.03689 -1.00507 D20 -0.02748 0.00008 0.00000 0.04768 0.04743 0.01995 D21 3.11624 0.00006 0.00000 0.06114 0.06109 -3.10585 D22 3.13283 0.00002 0.00000 0.00541 0.00527 3.13810 D23 -0.00664 -0.00000 0.00000 0.01887 0.01894 0.01230 D24 -3.12671 -0.00005 0.00000 -0.04739 -0.04766 3.10881 D25 -0.00182 -0.00002 0.00000 -0.00984 -0.00979 -0.01161 D26 -3.13761 0.00007 0.00000 0.00440 0.00414 -3.13347 D27 0.00195 0.00010 0.00000 -0.00850 -0.00887 -0.00692 D28 -3.13382 -0.00007 0.00000 -0.02636 -0.02649 3.12287 D29 0.01678 0.00000 0.00000 -0.01838 -0.01835 -0.00157 D30 0.00937 -0.00008 0.00000 -0.01620 -0.01611 -0.00674 D31 -3.12322 -0.00002 0.00000 -0.00822 -0.00797 -3.13118 D32 -0.01308 -0.00006 0.00000 0.03147 0.03143 0.01835 D33 3.13676 -0.00002 0.00000 -0.00060 -0.00077 3.13599 D34 3.10942 0.00006 0.00000 0.09172 0.09287 -3.08090 D35 0.01923 0.00002 0.00000 -0.04234 -0.04224 -0.02300 D36 -0.04008 0.00002 0.00000 0.12269 0.12312 0.08304 D37 -3.13027 -0.00003 0.00000 -0.01136 -0.01198 3.14093 D38 -3.10966 -0.00000 0.00000 -0.09349 -0.09226 3.08126 D39 0.02308 -0.00007 0.00000 -0.10138 -0.10035 -0.07727 D40 -0.01625 0.00005 0.00000 0.03310 0.03291 0.01665 D41 3.11648 -0.00002 0.00000 0.02522 0.02482 3.14130 D42 -0.01563 0.00002 0.00000 0.00646 0.00633 -0.00930 D43 3.13672 0.00010 0.00000 0.01596 0.01599 -3.13047 D44 0.00535 -0.00003 0.00000 0.00536 0.00539 0.01074 D45 -3.14071 0.00001 0.00000 -0.01070 -0.01067 3.13180 D46 0.00273 0.00004 0.00000 -0.00326 -0.00329 -0.00056 D47 -3.13443 -0.00000 0.00000 0.01270 0.01274 -3.12169 D48 1.15975 0.00002 0.00000 -0.09494 -0.09520 1.06455 D49 -2.99311 -0.00003 0.00000 -0.11269 -0.11292 -3.10602 D50 -0.98848 0.00005 0.00000 -0.08901 -0.08926 -1.07774 D51 -0.94992 -0.00008 0.00000 -0.10781 -0.10780 -1.05772 D52 1.18041 -0.00014 0.00000 -0.12556 -0.12552 1.05489 D53 -3.09816 -0.00006 0.00000 -0.10188 -0.10186 3.08317 D54 -3.00901 -0.00007 0.00000 -0.10689 -0.10668 -3.11569 D55 -0.87868 -0.00013 0.00000 -0.12463 -0.12440 -1.00308 D56 1.12595 -0.00005 0.00000 -0.10096 -0.10074 1.02520 D57 3.11586 0.00005 0.00000 -0.04821 -0.04818 3.06768 D58 -1.04626 -0.00003 0.00000 -0.06608 -0.06609 -1.11235 D59 0.99565 -0.00001 0.00000 -0.05518 -0.05516 0.94049 D60 1.00731 0.00006 0.00000 -0.03040 -0.03040 0.97691 D61 3.12838 -0.00003 0.00000 -0.04827 -0.04832 3.08007 D62 -1.11289 -0.00001 0.00000 -0.03737 -0.03739 -1.15028 D63 -1.02359 -0.00001 0.00000 -0.05207 -0.05204 -1.07562 D64 1.09748 -0.00010 0.00000 -0.06994 -0.06995 1.02753 D65 3.13939 -0.00008 0.00000 -0.05903 -0.05902 3.08037 D66 3.10082 0.00001 0.00000 -0.01659 -0.01653 3.08429 D67 -1.01802 0.00002 0.00000 -0.01889 -0.01883 -1.03685 D68 1.04419 0.00002 0.00000 -0.01180 -0.01174 1.03244 D69 0.96302 -0.00002 0.00000 -0.00805 -0.00810 0.95492 D70 3.12736 -0.00001 0.00000 -0.01035 -0.01040 3.11697 D71 -1.09361 -0.00000 0.00000 -0.00326 -0.00331 -1.09693 D72 -1.06127 -0.00002 0.00000 -0.01612 -0.01612 -1.07739 D73 1.10308 -0.00001 0.00000 -0.01842 -0.01842 1.08465 D74 -3.11790 -0.00001 0.00000 -0.01133 -0.01134 -3.12924 D75 1.11627 -0.00007 0.00000 0.01008 0.01008 1.12635 D76 -1.04546 -0.00004 0.00000 0.01379 0.01379 -1.03167 D77 -3.06522 -0.00005 0.00000 0.00846 0.00846 -3.05675 Item Value Threshold Converged? Maximum Force 0.001514 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 1.448200 0.001800 NO RMS Displacement 0.346847 0.001200 NO Predicted change in Energy=-1.035256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.232453 -4.894766 0.170686 2 8 0 7.126502 -5.140076 1.196069 3 7 0 2.627237 -0.510386 2.084306 4 6 0 3.768822 -1.102656 1.754879 5 6 0 3.908018 -2.406705 1.269185 6 7 0 3.017482 -3.432622 0.966806 7 6 0 3.753231 -4.392154 0.569612 8 7 0 5.105700 -4.106966 0.597811 9 6 0 5.197514 -2.831307 1.032707 10 7 0 6.316796 -2.140522 1.213105 11 6 0 6.057878 -0.920314 1.661519 12 7 0 4.894908 -0.376283 1.933930 13 1 0 5.859168 -5.844179 -0.182989 14 1 0 2.736025 0.434035 2.376390 15 6 0 1.293805 -1.047358 1.895911 16 1 0 3.415552 -5.358045 0.253570 17 1 0 6.914778 -0.295990 1.843610 18 1 0 6.727155 -4.393514 -0.654107 19 1 0 7.513823 -4.311381 1.454055 20 6 0 0.501882 -0.388286 0.766085 21 6 0 1.162191 -0.542960 -0.611155 22 6 0 0.294496 0.035220 -1.723894 23 8 0 0.917531 -0.032086 -2.983145 24 1 0 1.377991 -2.106487 1.699841 25 1 0 0.772937 -0.931330 2.836447 26 1 0 -0.483680 -0.848840 0.750308 27 1 0 0.364154 0.665551 0.988950 28 1 0 2.121500 -0.035807 -0.634778 29 1 0 1.353773 -1.594894 -0.801313 30 1 0 -0.670035 -0.468119 -1.747132 31 1 0 0.109745 1.086564 -1.547454 32 1 0 1.035667 -0.940340 -3.223816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.382358 0.000000 3 N 5.990185 6.516624 0.000000 4 C 4.791581 5.280819 1.327600 0.000000 5 C 3.577730 4.223187 2.429166 1.398506 0.000000 6 N 3.620457 4.455559 3.152866 2.571831 1.391759 7 C 2.560919 3.511523 4.316281 3.496556 2.110775 8 N 1.439666 2.347099 4.613874 3.485962 2.185423 9 C 2.464151 3.012988 3.619235 2.356041 1.378046 10 N 2.946118 3.106967 4.126643 2.804079 2.424090 11 C 4.248450 4.377784 3.480818 2.298205 2.642950 12 N 5.031377 5.312079 2.276605 1.351943 2.353392 13 H 1.079728 2.000924 6.635914 5.532352 4.210941 14 H 6.744351 7.193064 0.994525 1.953040 3.266386 15 C 6.493781 7.159642 1.449783 2.479648 3.012427 16 H 2.855946 3.834966 5.241453 4.526263 3.159810 17 H 4.940950 4.891759 4.299640 3.248942 3.718291 18 H 1.084558 2.034695 6.275900 5.038323 3.948924 19 H 1.905068 0.950426 6.222821 4.940794 4.082132 20 C 7.314527 8.163944 2.503947 3.487253 3.991100 21 C 6.727335 7.744194 3.068050 3.564534 3.814287 22 C 7.946919 9.054622 4.499084 5.046540 5.289523 23 O 7.863886 9.061387 5.369444 5.632482 5.715255 24 H 5.803328 6.519342 2.062999 2.593603 2.583917 25 H 7.254063 7.795651 2.044832 3.189744 3.802864 26 H 7.862056 8.748044 3.401750 4.376911 4.688622 27 H 8.125492 8.915019 2.775640 3.912156 4.698538 28 H 6.415465 7.379405 2.806138 3.092296 3.526737 29 H 5.969544 7.062737 3.335366 3.550898 3.386763 30 H 8.421257 9.553827 5.055068 5.689479 5.815054 31 H 8.730170 9.774091 4.698691 5.393230 5.879052 32 H 7.359804 8.618088 5.558248 5.681891 5.530613 6 7 8 9 10 6 N 0.000000 7 C 1.272710 0.000000 8 N 2.225208 1.382498 0.000000 9 C 2.262402 2.176386 1.350877 0.000000 10 N 3.551853 3.472146 2.390030 1.327599 0.000000 11 C 4.004788 4.307823 3.491829 2.188042 1.325526 12 N 3.715006 4.392268 3.968330 2.632664 2.377792 13 H 3.900361 2.666412 2.048236 3.315584 3.984417 14 H 4.125189 5.252738 5.422121 4.304286 4.561085 15 C 3.086063 4.358383 5.057352 4.377961 5.185717 16 H 2.091511 1.070912 2.130798 3.188549 4.437384 17 H 5.078992 5.328885 4.398672 3.167711 2.038974 18 H 4.160811 3.215854 2.068460 2.761455 2.954801 19 H 4.607245 3.864041 2.563980 2.780906 2.490695 20 C 3.954303 5.161475 5.920476 5.299849 6.089612 21 C 3.779181 4.787900 5.451146 4.921650 5.696497 22 C 5.165312 6.068333 6.759859 6.313114 7.044708 23 O 5.619213 6.298689 6.853368 6.502382 7.155842 24 H 2.232466 3.484746 4.371750 3.944514 4.962848 25 H 3.845777 5.098823 5.819707 5.142011 5.901843 26 H 4.356711 5.526223 6.471461 6.023777 6.937513 27 H 4.882178 6.102628 6.738855 5.965845 6.584697 28 H 3.860856 4.805295 5.196062 4.478525 5.044304 29 H 3.044900 3.932111 4.727051 4.434715 5.383975 30 H 5.454495 6.350641 7.217969 6.909436 7.770183 31 H 5.932915 6.911824 7.518941 6.920429 7.520788 32 H 5.263114 5.804332 6.418529 6.246176 7.001216 11 12 13 14 15 11 C 0.000000 12 N 1.312508 0.000000 13 H 5.261762 5.942140 0.000000 14 H 3.657870 2.348013 7.464611 0.000000 15 C 4.771527 3.663295 6.940738 2.122589 0.000000 16 H 5.353285 5.461690 2.529460 6.206151 5.077510 17 H 1.075739 2.023481 6.000317 4.275368 5.671210 18 H 4.227668 5.117931 1.754931 6.958324 6.871728 19 H 3.696235 4.751210 2.786981 6.796840 7.038303 20 C 5.652783 4.545623 7.705064 2.874142 1.529059 21 C 5.410656 4.520887 7.095620 3.515238 2.560687 22 C 6.752084 5.891758 8.240588 4.788784 3.908143 23 O 6.984628 6.333691 8.126566 5.678804 4.997754 24 H 4.828024 3.926463 6.131584 2.959092 1.080410 25 H 5.413980 4.255968 7.689137 2.435074 1.081377 26 H 6.605104 5.527520 8.127495 3.828369 2.123974 27 H 5.948598 4.744064 8.599140 2.757601 2.149625 28 H 4.642241 3.795521 6.921810 3.108943 2.848280 29 H 5.352496 4.637479 6.223932 4.015591 2.752890 30 H 7.555674 6.672874 8.601108 5.423888 4.178988 31 H 7.050203 6.095715 9.107844 4.766518 4.220472 32 H 7.006391 6.466394 7.520667 6.011858 5.127347 16 17 18 19 20 16 H 0.000000 17 H 6.355879 0.000000 18 H 3.566639 4.802447 0.000000 19 H 4.396873 4.078477 2.251653 0.000000 20 C 5.783653 6.503446 7.537428 8.064198 0.000000 21 C 5.386132 6.259322 6.767380 7.668723 1.535163 22 C 6.537481 7.527610 7.882717 9.006164 2.534238 23 O 6.714334 7.702868 7.628775 9.028410 3.788980 24 H 4.100729 5.827055 6.275756 6.524599 2.142821 25 H 5.766322 6.253926 7.721619 7.666505 2.157491 26 H 5.981946 7.499208 8.156791 8.743254 1.087975 27 H 6.792313 6.675753 8.293465 8.723758 1.085915 28 H 5.548869 5.402371 6.340508 7.191724 2.170213 29 H 4.418712 6.293452 6.060296 7.100155 2.153685 30 H 6.678788 8.393595 8.445227 9.591340 2.774171 31 H 7.463580 7.727822 8.638254 9.641952 2.771538 32 H 6.105095 7.788321 7.135885 8.672537 4.063127 21 22 23 24 25 21 C 0.000000 22 C 1.524918 0.000000 23 O 2.438686 1.406561 0.000000 24 H 2.798551 4.181248 5.142521 0.000000 25 H 3.491176 4.686132 5.890433 1.743261 0.000000 26 H 2.157785 2.740218 4.070522 2.439079 2.436774 27 H 2.158170 2.785981 4.070683 3.036022 2.475960 28 H 1.085374 2.128183 2.639012 3.207954 3.830142 29 H 1.086015 2.151859 2.719020 2.553054 3.743125 30 H 2.157104 1.088215 2.058694 4.331314 4.827621 31 H 2.153985 1.081937 1.991256 4.727468 4.871377 32 H 2.645735 1.936703 0.946998 5.071438 6.065962 26 27 28 29 30 26 H 0.000000 27 H 1.751899 0.000000 28 H 3.060466 2.493323 0.000000 29 H 2.518006 3.048606 1.745822 0.000000 30 H 2.533157 3.137020 3.035934 2.501998 0.000000 31 H 3.062296 2.583664 2.477873 3.048696 1.750705 32 H 4.255637 4.558203 2.949633 2.529457 2.304996 31 32 31 H 0.000000 32 H 2.788523 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.595479 -1.651705 -0.161900 2 8 0 4.703588 -0.856227 0.062203 3 7 0 -1.191998 1.872497 0.574562 4 6 0 -0.042639 1.459008 0.054444 5 6 0 0.660277 0.308064 0.424652 6 7 0 0.438033 -0.714984 1.341698 7 6 0 1.448933 -1.479206 1.224062 8 7 0 2.375486 -1.040177 0.296671 9 6 0 1.858968 0.095597 -0.221109 10 7 0 2.416108 0.859532 -1.153052 11 6 0 1.654469 1.908835 -1.428534 12 7 0 0.500022 2.245044 -0.902329 13 1 0 3.729616 -2.574537 0.382344 14 1 0 -1.549565 2.697720 0.150023 15 6 0 -2.006045 1.158881 1.538902 16 1 0 1.630068 -2.376947 1.779134 17 1 0 2.039802 2.586236 -2.170060 18 1 0 3.502914 -1.887408 -1.216481 19 1 0 4.622470 -0.078657 -0.478272 20 6 0 -3.286876 0.556357 0.960579 21 6 0 -3.028586 -0.477611 -0.144375 22 6 0 -4.320900 -1.130390 -0.623102 23 8 0 -4.110100 -2.026679 -1.686420 24 1 0 -1.407404 0.371173 1.972987 25 1 0 -2.243785 1.858896 2.328101 26 1 0 -3.822022 0.084434 1.781918 27 1 0 -3.918359 1.351794 0.576236 28 1 0 -2.549994 -0.011910 -1.000008 29 1 0 -2.346945 -1.237155 0.226955 30 1 0 -4.817719 -1.630630 0.205838 31 1 0 -5.000289 -0.380514 -1.006122 32 1 0 -3.578723 -2.749617 -1.383428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7567300 0.2561069 0.2302800 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1230.8695433458 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.34D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996235 0.084885 0.013753 -0.010985 Ang= 9.95 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) = -809.386175100 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0012 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 0.006802670 -0.007371270 -0.002731135 2 8 -0.003496766 0.000199807 -0.001305905 3 7 -0.005736261 0.002239999 -0.003738883 4 6 0.016461235 0.004909349 0.002163887 5 6 -0.002602933 -0.005983121 -0.001483824 6 7 -0.001351754 0.003456569 -0.001239934 7 6 0.014288141 -0.005575508 0.001868221 8 7 -0.010577093 -0.000584999 -0.005497970 9 6 0.004081123 0.007598994 0.004280990 10 7 -0.001701356 0.005953391 0.001882279 11 6 0.006014862 -0.007673437 -0.000950175 12 7 -0.011957765 -0.004719826 -0.001407300 13 1 0.000306888 -0.000445404 0.001390686 14 1 -0.001463567 0.002156199 0.001432843 15 6 -0.001724103 -0.003551064 0.001844816 16 1 -0.001982548 0.000147729 -0.000132050 17 1 -0.000240809 0.000160889 -0.001036813 18 1 -0.002128365 0.001642595 0.001082772 19 1 0.001014247 0.000385937 0.000552706 20 6 0.005815603 -0.000826859 -0.002207413 21 6 -0.003179986 0.003738755 0.001999052 22 6 0.002799163 -0.001364242 -0.002486581 23 8 -0.001277571 -0.000259832 0.001923405 24 1 -0.000187131 0.003472776 0.002475877 25 1 -0.004390454 0.000394419 0.000998993 26 1 -0.000507279 0.001426432 0.000745657 27 1 -0.001788311 0.001659312 -0.000231157 28 1 -0.000087219 -0.000469084 0.000657584 29 1 -0.000061211 -0.001244772 -0.000941251 30 1 -0.000838427 0.000235305 -0.000287684 31 1 -0.000524961 0.000381099 0.000522117 32 1 0.000221939 -0.000090138 -0.000143808 ------------------------------------------------------------------- Cartesian Forces: Max 0.016461235 RMS 0.003951277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015277841 RMS 0.002925742 Search for a local minimum. Step number 34 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 34 33 DE= 1.98D-03 DEPred=-1.04D-03 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.01D+00 DXMaxT set to 1.26D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00173 0.00254 0.00277 0.00319 Eigenvalues --- 0.00508 0.00744 0.00871 0.01332 0.01476 Eigenvalues --- 0.01823 0.02092 0.02209 0.02327 0.02470 Eigenvalues --- 0.02816 0.03491 0.03562 0.03714 0.04185 Eigenvalues --- 0.04748 0.04793 0.04837 0.05336 0.05715 Eigenvalues --- 0.05997 0.06920 0.07223 0.07994 0.08163 Eigenvalues --- 0.08407 0.09862 0.11748 0.11972 0.12208 Eigenvalues --- 0.12316 0.13243 0.13999 0.14421 0.16050 Eigenvalues --- 0.16102 0.16424 0.16768 0.18106 0.19616 Eigenvalues --- 0.21256 0.21795 0.22145 0.22265 0.22651 Eigenvalues --- 0.23731 0.24247 0.25623 0.26465 0.27010 Eigenvalues --- 0.27740 0.28289 0.29115 0.29520 0.30401 Eigenvalues --- 0.33653 0.33725 0.33743 0.33768 0.33828 Eigenvalues --- 0.33884 0.33969 0.34007 0.34080 0.35305 Eigenvalues --- 0.35902 0.37930 0.38358 0.38481 0.38913 Eigenvalues --- 0.39432 0.40723 0.41482 0.42621 0.45503 Eigenvalues --- 0.48457 0.49857 0.49944 0.50568 0.52630 Eigenvalues --- 0.58280 0.64140 0.68018 0.71006 0.89743 RFO step: Lambda=-1.75788000D-04 EMin= 4.55447265D-04 Quartic linear search produced a step of -0.85303. Iteration 1 RMS(Cart)= 0.16037998 RMS(Int)= 0.00721616 Iteration 2 RMS(Cart)= 0.01041341 RMS(Int)= 0.00110198 Iteration 3 RMS(Cart)= 0.00005605 RMS(Int)= 0.00110155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 -0.00227 -0.00621 0.00017 -0.00604 2.60624 R2 2.72057 0.00531 0.01638 0.00093 0.01730 2.73788 R3 2.04039 -0.00017 -0.00146 -0.00011 -0.00157 2.03882 R4 2.04952 -0.00104 -0.00397 -0.00060 -0.00457 2.04495 R5 1.79604 0.00090 0.00053 -0.00011 0.00042 1.79646 R6 2.50880 0.01528 0.02167 0.00093 0.02260 2.53140 R7 1.87938 0.00231 0.00432 -0.00021 0.00411 1.88349 R8 2.73969 0.00334 0.00280 0.00048 0.00328 2.74298 R9 2.64279 0.00899 0.01675 0.00185 0.01859 2.66139 R10 2.55480 -0.00906 -0.02496 -0.00182 -0.02679 2.52801 R11 2.63004 -0.00043 -0.00769 -0.00039 -0.00818 2.62187 R12 2.60413 0.00392 0.00211 -0.00076 0.00132 2.60545 R13 2.40507 0.00603 0.01242 0.00137 0.01376 2.41884 R14 2.61254 -0.00798 -0.02315 -0.00189 -0.02496 2.58758 R15 2.02373 0.00053 0.00098 0.00009 0.00108 2.02481 R16 2.55279 0.00788 0.01620 0.00213 0.01841 2.57120 R17 2.50880 -0.00106 0.00114 0.00021 0.00137 2.51017 R18 2.50488 -0.00775 -0.01641 -0.00138 -0.01779 2.48709 R19 2.48028 0.00396 0.01284 0.00136 0.01419 2.49447 R20 2.03285 -0.00027 -0.00100 -0.00011 -0.00111 2.03174 R21 2.88950 0.00141 -0.00059 0.00227 0.00168 2.89118 R22 2.04168 -0.00387 -0.00535 0.00010 -0.00525 2.03643 R23 2.04351 0.00303 0.01035 -0.00175 0.00859 2.05210 R24 2.90104 -0.00248 -0.01098 -0.00088 -0.01186 2.88918 R25 2.05598 -0.00016 0.00038 0.00060 0.00098 2.05696 R26 2.05208 0.00179 0.00563 -0.00013 0.00549 2.05757 R27 2.88168 -0.00029 -0.00131 -0.00032 -0.00164 2.88004 R28 2.05106 -0.00031 -0.00136 0.00053 -0.00083 2.05023 R29 2.05227 0.00136 0.00620 -0.00049 0.00571 2.05798 R30 2.65802 -0.00204 -0.00614 -0.00019 -0.00634 2.65168 R31 2.05643 0.00064 0.00222 0.00021 0.00243 2.05886 R32 2.04456 0.00055 0.00189 0.00018 0.00207 2.04663 R33 1.78957 0.00015 0.00037 -0.00001 0.00037 1.78993 A1 1.96408 -0.00111 -0.00219 0.00037 -0.00181 1.96227 A2 1.88655 -0.00067 -0.00418 -0.00023 -0.00441 1.88213 A3 1.92955 0.00211 0.01267 0.00102 0.01369 1.94325 A4 1.88364 0.00094 -0.00203 -0.00025 -0.00229 1.88136 A5 1.90679 -0.00233 -0.01926 -0.00248 -0.02173 1.88506 A6 1.89123 0.00116 0.01554 0.00164 0.01718 1.90841 A7 1.88618 0.00136 0.01061 0.00186 0.01248 1.89866 A8 1.98500 -0.00502 -0.01156 -0.00416 -0.00753 1.97747 A9 2.20607 0.01343 0.03058 -0.00014 0.03856 2.24463 A10 2.08345 -0.00826 -0.02958 -0.00477 -0.02624 2.05721 A11 2.19907 0.01175 0.00797 -0.00061 0.00743 2.20650 A12 2.03049 -0.00824 -0.00731 0.00071 -0.00653 2.02396 A13 2.05340 -0.00351 -0.00059 -0.00016 -0.00070 2.05269 A14 2.34496 0.00462 0.00679 -0.00049 0.00631 2.35127 A15 2.02644 -0.00231 -0.01034 -0.00052 -0.01083 2.01561 A16 1.91170 -0.00231 0.00361 0.00102 0.00460 1.91630 A17 1.82725 0.00161 -0.00274 -0.00050 -0.00328 1.82397 A18 1.98630 0.00073 0.00375 0.00012 0.00399 1.99029 A19 2.20162 -0.00228 -0.01972 -0.00164 -0.02144 2.18018 A20 2.09502 0.00157 0.01615 0.00160 0.01767 2.11269 A21 2.27407 -0.00267 -0.01097 -0.00112 -0.01271 2.26136 A22 2.16405 0.00229 0.01015 0.00231 0.01181 2.17586 A23 1.84196 0.00044 0.00245 0.00050 0.00268 1.84464 A24 1.85731 -0.00044 -0.00701 -0.00102 -0.00791 1.84940 A25 2.22090 0.00127 0.00607 0.00053 0.00656 2.22746 A26 2.20483 -0.00083 0.00102 0.00052 0.00146 2.20629 A27 1.93935 -0.00037 0.00033 -0.00019 0.00017 1.93953 A28 2.24574 0.00007 -0.00526 0.00003 -0.00523 2.24051 A29 2.02186 -0.00007 0.00663 0.00041 0.00703 2.02889 A30 2.01542 0.00003 -0.00123 -0.00041 -0.00165 2.01377 A31 2.08042 0.00485 0.00979 0.00026 0.01002 2.09044 A32 1.99624 -0.00420 -0.03870 0.01283 -0.02590 1.97034 A33 1.89125 0.00077 0.00226 0.00208 0.00441 1.89566 A34 1.86529 0.00352 0.03610 -0.01456 0.02165 1.88693 A35 1.90583 0.00292 0.01765 -0.00147 0.01626 1.92209 A36 1.92512 -0.00199 -0.01448 -0.00008 -0.01482 1.91029 A37 1.87607 -0.00085 -0.00077 0.00045 -0.00021 1.87586 A38 1.97871 0.00219 0.00470 -0.00146 0.00326 1.98197 A39 1.87278 -0.00077 0.00586 0.00093 0.00680 1.87958 A40 1.90958 -0.00003 -0.00121 -0.00106 -0.00226 1.90732 A41 1.91131 -0.00025 0.00632 0.00011 0.00645 1.91776 A42 1.91394 -0.00077 0.00206 0.00078 0.00284 1.91679 A43 1.87433 -0.00051 -0.01926 0.00082 -0.01844 1.85589 A44 1.95163 0.00172 0.01293 0.00143 0.01437 1.96600 A45 1.93116 -0.00099 -0.00536 -0.00124 -0.00656 1.92459 A46 1.90769 -0.00001 -0.00109 0.00069 -0.00041 1.90727 A47 1.88586 0.00014 0.00800 -0.00167 0.00634 1.89220 A48 1.91757 -0.00120 -0.01087 0.00118 -0.00971 1.90787 A49 1.86802 0.00026 -0.00454 -0.00048 -0.00503 1.86299 A50 1.96394 -0.00011 -0.00040 -0.00041 -0.00080 1.96314 A51 1.92255 0.00057 0.00247 -0.00019 0.00228 1.92483 A52 1.92474 -0.00025 -0.00071 0.00085 0.00014 1.92488 A53 1.92981 -0.00029 0.00031 -0.00043 -0.00012 1.92970 A54 1.84225 0.00043 0.00383 0.00064 0.00447 1.84672 A55 1.87715 -0.00038 -0.00579 -0.00042 -0.00621 1.87094 A56 1.90570 0.00034 0.00276 -0.00057 0.00219 1.90789 D1 -1.15139 0.00059 -0.03668 -0.01162 -0.04831 -1.19970 D2 3.05341 0.00054 -0.03014 -0.01138 -0.04152 3.01189 D3 0.98606 -0.00167 -0.05395 -0.01382 -0.06777 0.91830 D4 -2.11276 0.00088 0.12009 0.03443 0.15451 -1.95825 D5 1.12613 -0.00017 -0.01425 0.00804 -0.00619 1.11994 D6 -0.03268 -0.00001 0.11230 0.03420 0.14648 0.11380 D7 -3.07697 -0.00106 -0.02204 0.00781 -0.01422 -3.09119 D8 2.02020 0.00063 0.11917 0.03466 0.15382 2.17402 D9 -1.02409 -0.00042 -0.01516 0.00827 -0.00688 -1.03098 D10 -3.10198 -0.00002 -0.07213 0.02981 -0.04205 3.13915 D11 0.06279 -0.00035 -0.10761 0.03344 -0.07390 -0.01111 D12 -0.10348 0.00035 0.24402 -0.04508 0.19867 0.09518 D13 3.06128 0.00002 0.20853 -0.04145 0.16682 -3.05508 D14 -1.86042 -0.00167 -0.37917 0.22227 -0.15708 -2.01749 D15 0.26984 -0.00017 -0.38065 0.23060 -0.15043 0.11942 D16 2.28690 0.00103 -0.36115 0.22469 -0.13704 2.14985 D17 1.13080 -0.00091 -0.04950 0.14365 0.09474 1.22554 D18 -3.02212 0.00059 -0.05098 0.15198 0.10139 -2.92074 D19 -1.00507 0.00179 -0.03147 0.14607 0.11477 -0.89030 D20 0.01995 -0.00004 -0.04046 0.00646 -0.03400 -0.01404 D21 -3.10585 -0.00041 -0.05212 0.00504 -0.04704 3.13030 D22 3.13810 0.00024 -0.00449 0.00279 -0.00175 3.13635 D23 0.01230 -0.00013 -0.01615 0.00137 -0.01479 -0.00250 D24 3.10881 0.00032 0.04066 -0.00620 0.03450 -3.13988 D25 -0.01161 -0.00021 0.00835 -0.00287 0.00545 -0.00616 D26 -3.13347 0.00040 -0.00353 -0.00053 -0.00407 -3.13753 D27 -0.00692 0.00075 0.00756 0.00081 0.00834 0.00142 D28 3.12287 0.00048 0.02260 0.00341 0.02600 -3.13431 D29 -0.00157 0.00014 0.01565 0.00146 0.01714 0.01557 D30 -0.00674 0.00014 0.01374 0.00234 0.01609 0.00935 D31 -3.13118 -0.00021 0.00680 0.00039 0.00723 -3.12395 D32 0.01835 -0.00128 -0.02681 -0.00372 -0.03052 -0.01217 D33 3.13599 0.00003 0.00066 -0.00014 0.00057 3.13656 D34 -3.08090 0.00041 -0.07922 -0.01754 -0.09657 3.10572 D35 -0.02300 0.00143 0.03603 0.00526 0.04129 0.01829 D36 0.08304 -0.00076 -0.10502 -0.02083 -0.12574 -0.04270 D37 3.14093 0.00027 0.01022 0.00197 0.01212 -3.13013 D38 3.08126 -0.00018 0.07870 0.01648 0.09537 -3.10656 D39 -0.07727 0.00019 0.08560 0.01840 0.10415 0.02688 D40 0.01665 -0.00083 -0.02807 -0.00429 -0.03238 -0.01572 D41 3.14130 -0.00045 -0.02117 -0.00237 -0.02359 3.11772 D42 -0.00930 0.00014 -0.00540 -0.00247 -0.00789 -0.01719 D43 -3.13047 -0.00028 -0.01364 -0.00478 -0.01841 3.13430 D44 0.01074 -0.00050 -0.00460 0.00077 -0.00382 0.00692 D45 3.13180 0.00100 0.00910 0.00260 0.01172 -3.13967 D46 -0.00056 0.00058 0.00280 0.00188 0.00470 0.00414 D47 -3.12169 -0.00091 -0.01087 0.00004 -0.01081 -3.13249 D48 1.06455 0.00026 0.08121 0.01237 0.09366 1.15822 D49 -3.10602 0.00078 0.09632 0.01224 0.10865 -2.99738 D50 -1.07774 -0.00026 0.07614 0.01317 0.08939 -0.98835 D51 -1.05772 -0.00003 0.09196 0.00194 0.09389 -0.96383 D52 1.05489 0.00049 0.10707 0.00181 0.10887 1.16376 D53 3.08317 -0.00055 0.08689 0.00274 0.08962 -3.11040 D54 -3.11569 0.00043 0.09100 0.00232 0.09325 -3.02244 D55 -1.00308 0.00095 0.10612 0.00219 0.10823 -0.89484 D56 1.02520 -0.00009 0.08594 0.00312 0.08898 1.11418 D57 3.06768 -0.00051 0.04109 0.00146 0.04255 3.11024 D58 -1.11235 0.00014 0.05638 -0.00055 0.05582 -1.05653 D59 0.94049 -0.00013 0.04705 -0.00145 0.04559 0.98609 D60 0.97691 -0.00079 0.02593 0.00116 0.02710 1.00401 D61 3.08007 -0.00014 0.04121 -0.00085 0.04037 3.12044 D62 -1.15028 -0.00041 0.03189 -0.00175 0.03014 -1.12014 D63 -1.07562 0.00042 0.04439 -0.00036 0.04403 -1.03160 D64 1.02753 0.00108 0.05967 -0.00237 0.05730 1.08483 D65 3.08037 0.00081 0.05035 -0.00328 0.04707 3.12744 D66 3.08429 0.00000 0.01410 0.00332 0.01742 3.10170 D67 -1.03685 -0.00003 0.01606 0.00233 0.01838 -1.01846 D68 1.03244 -0.00030 0.01002 0.00222 0.01223 1.04467 D69 0.95492 0.00005 0.00691 0.00509 0.01201 0.96693 D70 3.11697 0.00002 0.00887 0.00410 0.01298 3.12995 D71 -1.09693 -0.00025 0.00283 0.00399 0.00682 -1.09010 D72 -1.07739 0.00032 0.01375 0.00598 0.01973 -1.05767 D73 1.08465 0.00028 0.01572 0.00498 0.02070 1.10535 D74 -3.12924 0.00002 0.00967 0.00487 0.01454 -3.11470 D75 1.12635 0.00010 -0.00860 0.00056 -0.00804 1.11830 D76 -1.03167 -0.00034 -0.01177 0.00142 -0.01034 -1.04201 D77 -3.05675 0.00001 -0.00722 0.00178 -0.00545 -3.06220 Item Value Threshold Converged? Maximum Force 0.015278 0.000450 NO RMS Force 0.002926 0.000300 NO Maximum Displacement 0.760275 0.001800 NO RMS Displacement 0.161027 0.001200 NO Predicted change in Energy=-3.108261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.362290 -4.928317 0.229405 2 8 0 7.072955 -5.261997 1.363291 3 7 0 2.662695 -0.492957 1.956496 4 6 0 3.823829 -1.118084 1.721113 5 6 0 3.983746 -2.416962 1.200752 6 7 0 3.115092 -3.421616 0.799406 7 6 0 3.880623 -4.375484 0.421935 8 7 0 5.216384 -4.091279 0.521556 9 6 0 5.287640 -2.833695 1.036039 10 7 0 6.396393 -2.161687 1.325034 11 6 0 6.116571 -0.966492 1.799758 12 7 0 4.931168 -0.423160 2.004836 13 1 0 5.998541 -5.842351 -0.213587 14 1 0 2.777244 0.424193 2.329493 15 6 0 1.313359 -1.015885 1.843572 16 1 0 3.543249 -5.321896 0.049702 17 1 0 6.957631 -0.349389 2.060050 18 1 0 6.984314 -4.406152 -0.485755 19 1 0 7.496122 -4.480342 1.700445 20 6 0 0.492775 -0.316116 0.758351 21 6 0 1.010530 -0.569119 -0.657774 22 6 0 0.153015 0.101259 -1.724543 23 8 0 0.659921 -0.090289 -3.018895 24 1 0 1.369896 -2.072983 1.641977 25 1 0 0.822111 -0.892854 2.804181 26 1 0 -0.534888 -0.664416 0.844462 27 1 0 0.471141 0.754045 0.957898 28 1 0 2.027664 -0.204809 -0.756804 29 1 0 1.042134 -1.641866 -0.842753 30 1 0 -0.875338 -0.252775 -1.660017 31 1 0 0.132846 1.173192 -1.571205 32 1 0 0.633346 -1.012719 -3.232417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379160 0.000000 3 N 6.028455 6.522732 0.000000 4 C 4.815273 5.277961 1.339560 0.000000 5 C 3.592755 4.202838 2.453187 1.408345 0.000000 6 N 3.624823 4.401096 3.181284 2.580332 1.387432 7 C 2.549778 3.444276 4.348821 3.507384 2.110213 8 N 1.448822 2.350735 4.639860 3.495430 2.187245 9 C 2.488568 3.031682 3.635469 2.356987 1.378744 10 N 2.975871 3.173504 4.138104 2.804295 2.429295 11 C 4.268775 4.422278 3.489708 2.299094 2.647945 12 N 5.049426 5.330401 2.270062 1.337766 2.349342 13 H 1.078895 1.994422 6.667319 5.548976 4.218179 14 H 6.775861 7.191622 0.996701 1.960634 3.286620 15 C 6.588199 7.171686 1.451521 2.515532 3.083375 16 H 2.852051 3.766686 5.265918 4.532590 3.155565 17 H 4.967119 4.963113 4.298583 3.244455 3.722532 18 H 1.082139 2.039436 6.320924 5.066589 3.975498 19 H 1.910553 0.950646 6.271110 4.979050 4.104145 20 C 7.483542 8.253875 2.485030 3.558930 4.098311 21 C 6.959241 7.928480 3.093518 3.724931 3.963415 22 C 8.226157 9.283577 4.494622 5.180175 5.438133 23 O 8.153219 9.331512 5.378453 5.790885 5.853772 24 H 5.922186 6.540057 2.065607 2.634365 2.673053 25 H 7.321749 7.761354 2.065487 3.199074 3.858734 26 H 8.132048 8.904280 3.389771 4.469087 4.859672 27 H 8.217395 8.940976 2.712032 3.915084 4.738424 28 H 6.486380 7.451504 2.801479 3.193799 3.542867 29 H 6.344632 7.371756 3.432492 3.819108 3.664665 30 H 8.821217 9.869551 5.065029 5.853457 6.039735 31 H 8.903740 9.908988 4.649823 5.450931 5.949990 32 H 7.754800 8.980281 5.595821 5.893024 5.731497 6 7 8 9 10 6 N 0.000000 7 C 1.279994 0.000000 8 N 2.222853 1.369290 0.000000 9 C 2.263098 2.175761 1.360620 0.000000 10 N 3.553962 3.470675 2.400276 1.328325 0.000000 11 C 4.004649 4.303381 3.494056 2.181018 1.316113 12 N 3.707012 4.385213 3.966934 2.622274 2.373076 13 H 3.898767 2.653519 2.053888 3.334510 4.009106 14 H 4.152777 5.281394 5.441280 4.311490 4.560038 15 C 3.181834 4.460807 5.141924 4.444260 5.236313 16 H 2.087208 1.071482 2.129893 3.194825 4.444528 17 H 5.078672 5.325490 4.404616 3.163739 2.034616 18 H 4.194261 3.233843 2.058979 2.768967 2.943167 19 H 4.596324 3.836328 2.595834 2.833774 2.593550 20 C 4.064771 5.298034 6.051480 5.422734 6.211277 21 C 3.832662 4.887905 5.611206 5.127472 5.956116 22 C 5.249273 6.208354 6.946945 6.526802 7.307572 23 O 5.630722 6.369861 7.021686 6.736806 7.487825 24 H 2.361026 3.618530 4.486015 4.036652 5.037260 25 H 3.958727 5.211362 5.894907 5.180167 5.905119 26 H 4.574553 5.783363 6.702595 6.216454 7.107420 27 H 4.944871 6.182548 6.795947 6.006384 6.613992 28 H 3.735256 4.713535 5.187175 4.555521 5.220078 29 H 3.187688 4.138735 5.028452 4.793187 5.799793 30 H 5.658078 6.629511 7.523460 7.205009 8.089038 31 H 5.968739 6.986147 7.611613 7.030275 7.664309 32 H 5.312009 5.933573 6.676382 6.572527 7.436611 11 12 13 14 15 11 C 0.000000 12 N 1.320018 0.000000 13 H 5.276503 5.952169 0.000000 14 H 3.655917 2.337263 7.490900 0.000000 15 C 4.803666 3.669588 7.034032 2.110191 0.000000 16 H 5.352964 5.454034 2.523619 6.229105 5.170310 17 H 1.075151 2.028557 6.021786 4.259890 5.687608 18 H 4.219930 5.126663 1.763092 6.996949 7.005669 19 H 3.776263 4.809612 2.785917 6.835054 7.088688 20 C 5.756266 4.611346 7.861132 2.869729 1.529948 21 C 5.680583 4.741539 7.272175 3.609947 2.558913 22 C 7.008908 6.083916 8.472288 4.840049 3.914825 23 O 7.332270 6.602441 8.334077 5.775207 4.992724 24 H 4.876488 3.941604 6.251048 2.947744 1.077633 25 H 5.389396 4.212353 7.771735 2.404680 1.085924 26 H 6.726496 5.593071 8.403343 3.789539 2.130204 27 H 5.961531 4.730088 8.685446 2.703366 2.150908 28 H 4.882144 4.013062 6.916996 3.237707 2.816031 29 H 5.760981 4.971780 6.527319 4.164416 2.771599 30 H 7.833659 6.868456 8.976955 5.451223 4.200936 31 H 7.193511 6.193569 9.244855 4.771717 4.224496 32 H 7.442491 6.800564 7.824576 6.131546 5.121337 16 17 18 19 20 16 H 0.000000 17 H 6.358092 0.000000 18 H 3.600865 4.789485 0.000000 19 H 4.365589 4.181395 2.246536 0.000000 20 C 5.904694 6.594687 7.772791 8.202145 0.000000 21 C 5.431766 6.542389 7.102007 7.932323 1.528886 22 C 6.637187 7.799297 8.277560 9.308213 2.540551 23 O 6.715622 8.094688 8.064826 9.395657 3.787681 24 H 4.220691 5.862452 6.441475 6.582509 2.153304 25 H 5.882870 6.204328 7.819187 7.657070 2.150932 26 H 6.241391 7.597021 8.503438 8.932587 1.088494 27 H 6.868750 6.671346 8.434049 8.792072 1.088821 28 H 5.397410 5.679802 6.503317 7.363578 2.159622 29 H 4.538136 6.714899 6.563401 7.495249 2.150103 30 H 6.938518 8.672003 8.966803 9.962246 2.779253 31 H 7.512946 7.879210 8.902241 9.842965 2.788264 32 H 6.148890 8.273258 7.706771 9.135383 4.053547 21 22 23 24 25 21 C 0.000000 22 C 1.524052 0.000000 23 O 2.434563 1.403208 0.000000 24 H 2.771210 4.188267 5.114574 0.000000 25 H 3.482160 4.684580 5.880360 1.744561 0.000000 26 H 2.157339 2.767536 4.084448 2.499659 2.394604 27 H 2.156873 2.778997 4.069819 3.044308 2.498843 28 H 1.084937 2.131784 2.645920 3.110769 3.821960 29 H 1.089037 2.146292 2.699828 2.543064 3.729552 30 H 2.158949 1.089502 2.056690 4.388324 4.818723 31 H 2.154143 1.083033 1.992486 4.732069 4.887498 32 H 2.639665 1.935291 0.947193 5.042457 6.040738 26 27 28 29 30 26 H 0.000000 27 H 1.742697 0.000000 28 H 3.056462 2.506465 0.000000 29 H 2.507808 3.051027 1.744646 0.000000 30 H 2.560814 3.111297 3.040644 2.504833 0.000000 31 H 3.107751 2.585824 2.480417 3.046637 1.748630 32 H 4.255235 4.550440 2.953895 2.504680 2.307831 31 32 31 H 0.000000 32 H 2.790758 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.689740 -1.661187 -0.219441 2 8 0 4.742757 -0.903168 0.248155 3 7 0 -1.182198 1.810646 0.524110 4 6 0 0.018341 1.442159 0.057905 5 6 0 0.702416 0.248773 0.360072 6 7 0 0.438046 -0.851598 1.162730 7 6 0 1.460095 -1.608157 1.016373 8 7 0 2.403065 -1.111539 0.156644 9 6 0 1.924465 0.092444 -0.258874 10 7 0 2.528964 0.938523 -1.085419 11 6 0 1.792265 2.009773 -1.289996 12 7 0 0.608001 2.298778 -0.783596 13 1 0 3.769439 -2.643721 0.219066 14 1 0 -1.481773 2.698293 0.183889 15 6 0 -2.011616 1.148322 1.514214 16 1 0 1.597325 -2.554037 1.500678 17 1 0 2.204334 2.751135 -1.950702 18 1 0 3.714570 -1.746886 -1.297895 19 1 0 4.753036 -0.073860 -0.216464 20 6 0 -3.335728 0.642005 0.938792 21 6 0 -3.167626 -0.482633 -0.083179 22 6 0 -4.500547 -1.000715 -0.610100 23 8 0 -4.341251 -1.997097 -1.585211 24 1 0 -1.453948 0.329189 1.937677 25 1 0 -2.211610 1.854848 2.314248 26 1 0 -3.947815 0.297904 1.770515 27 1 0 -3.873032 1.474270 0.486939 28 1 0 -2.576027 -0.139764 -0.925521 29 1 0 -2.617034 -1.303916 0.373270 30 1 0 -5.115930 -1.364705 0.211988 31 1 0 -5.050085 -0.201476 -1.091956 32 1 0 -3.925485 -2.753525 -1.195173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7766477 0.2461954 0.2177788 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1222.1928482952 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.54D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997536 0.069041 0.012106 -0.002828 Ang= 8.05 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999858 -0.014618 -0.000381 0.008395 Ang= -1.93 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) = -809.388306480 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0013 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 0.000012230 0.000127381 -0.000089087 2 8 -0.000128269 -0.000031507 -0.000033683 3 7 0.000159011 0.000181410 0.000313225 4 6 0.000687755 0.000111057 -0.000334870 5 6 -0.000651522 0.000301035 0.000455311 6 7 0.000306707 -0.000302493 -0.000446681 7 6 -0.000303142 0.000334967 0.000508650 8 7 0.000174942 0.000036573 0.000380979 9 6 0.000424411 -0.000304989 -0.000492672 10 7 -0.000193873 0.000516136 0.000135183 11 6 0.000036434 -0.000664919 0.000121513 12 7 -0.000540672 -0.000242376 -0.000276725 13 1 0.000152545 -0.000036652 0.000049941 14 1 -0.000006480 -0.000077913 0.000029745 15 6 -0.000217780 -0.000151967 -0.000215835 16 1 0.000134536 -0.000068459 -0.000037389 17 1 0.000028443 0.000079797 -0.000040726 18 1 -0.000060508 -0.000015685 -0.000024341 19 1 -0.000119242 0.000000297 -0.000132687 20 6 0.000362304 -0.000090217 -0.000003634 21 6 -0.000212129 -0.000006070 -0.000200792 22 6 0.000045567 -0.000026024 0.000137238 23 8 -0.000194518 -0.000024240 -0.000116155 24 1 0.000000729 -0.000040200 0.000266518 25 1 -0.000126208 0.000143411 -0.000043632 26 1 0.000050535 -0.000095148 -0.000036273 27 1 -0.000052291 -0.000032045 0.000058740 28 1 0.000010254 -0.000030244 -0.000070859 29 1 0.000097539 0.000294460 0.000058594 30 1 -0.000052544 0.000055296 -0.000011112 31 1 0.000027274 -0.000027114 -0.000010842 32 1 0.000147959 0.000086442 0.000102357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687755 RMS 0.000229836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949774 RMS 0.000161882 Search for a local minimum. Step number 35 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 35 DE= -1.49D-04 DEPred=-3.11D-04 R= 4.80D-01 Trust test= 4.80D-01 RLast= 5.89D-01 DXMaxT set to 1.26D+00 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00157 0.00222 0.00274 0.00319 Eigenvalues --- 0.00450 0.00648 0.00855 0.01331 0.01493 Eigenvalues --- 0.01823 0.02086 0.02205 0.02314 0.02476 Eigenvalues --- 0.02816 0.03444 0.03479 0.03723 0.04312 Eigenvalues --- 0.04726 0.04775 0.04826 0.05384 0.05712 Eigenvalues --- 0.05995 0.06970 0.07249 0.08045 0.08305 Eigenvalues --- 0.08478 0.09633 0.11743 0.11990 0.12251 Eigenvalues --- 0.12333 0.13319 0.14001 0.14416 0.16051 Eigenvalues --- 0.16151 0.16418 0.16766 0.18117 0.19662 Eigenvalues --- 0.21230 0.21936 0.22095 0.22241 0.22787 Eigenvalues --- 0.23726 0.24373 0.25641 0.26564 0.27036 Eigenvalues --- 0.27756 0.28284 0.29113 0.29545 0.30421 Eigenvalues --- 0.33667 0.33725 0.33742 0.33773 0.33825 Eigenvalues --- 0.33885 0.33973 0.34005 0.34088 0.35309 Eigenvalues --- 0.36053 0.37985 0.38363 0.38489 0.38882 Eigenvalues --- 0.39433 0.40779 0.41509 0.42776 0.45729 Eigenvalues --- 0.48419 0.49868 0.49941 0.50603 0.52597 Eigenvalues --- 0.58736 0.64194 0.68805 0.71394 0.88856 RFO step: Lambda=-1.00072026D-04 EMin= 6.74978074D-04 Quartic linear search produced a step of -0.08766. Iteration 1 RMS(Cart)= 0.05312366 RMS(Int)= 0.00091755 Iteration 2 RMS(Cart)= 0.00122999 RMS(Int)= 0.00001949 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60624 -0.00026 -0.00011 0.00023 0.00012 2.60635 R2 2.73788 -0.00009 0.00017 -0.00150 -0.00134 2.73654 R3 2.03882 -0.00004 -0.00001 0.00019 0.00017 2.03899 R4 2.04495 -0.00003 -0.00001 0.00028 0.00028 2.04522 R5 1.79646 -0.00010 0.00002 -0.00001 0.00000 1.79646 R6 2.53140 0.00009 0.00025 -0.00117 -0.00093 2.53047 R7 1.88349 -0.00006 0.00008 -0.00047 -0.00039 1.88310 R8 2.74298 0.00009 -0.00000 0.00044 0.00044 2.74342 R9 2.66139 -0.00009 0.00009 -0.00126 -0.00116 2.66022 R10 2.52801 -0.00064 -0.00022 0.00127 0.00105 2.52907 R11 2.62187 0.00006 -0.00007 0.00087 0.00078 2.62265 R12 2.60545 0.00039 0.00010 0.00043 0.00053 2.60598 R13 2.41884 -0.00030 0.00007 -0.00157 -0.00151 2.41733 R14 2.58758 -0.00003 -0.00019 0.00213 0.00195 2.58954 R15 2.02481 0.00003 0.00001 -0.00001 0.00000 2.02481 R16 2.57120 -0.00030 0.00005 -0.00216 -0.00209 2.56911 R17 2.51017 -0.00009 -0.00000 0.00018 0.00018 2.51035 R18 2.48709 -0.00055 -0.00013 0.00051 0.00038 2.48747 R19 2.49447 -0.00004 0.00008 -0.00115 -0.00108 2.49339 R20 2.03174 0.00006 -0.00001 0.00033 0.00033 2.03207 R21 2.89118 -0.00001 -0.00021 0.00028 0.00007 2.89125 R22 2.03643 -0.00001 -0.00009 0.00049 0.00040 2.03683 R23 2.05210 0.00003 0.00031 -0.00114 -0.00083 2.05126 R24 2.88918 0.00001 -0.00009 0.00135 0.00126 2.89043 R25 2.05696 -0.00002 -0.00005 -0.00020 -0.00025 2.05671 R26 2.05757 -0.00002 0.00010 -0.00063 -0.00053 2.05704 R27 2.88004 -0.00003 0.00001 0.00003 0.00004 2.88008 R28 2.05023 0.00001 -0.00007 0.00017 0.00010 2.05033 R29 2.05798 -0.00030 0.00014 -0.00163 -0.00150 2.05648 R30 2.65168 -0.00001 -0.00008 0.00050 0.00043 2.65211 R31 2.05886 0.00003 0.00001 -0.00016 -0.00015 2.05871 R32 2.04663 -0.00003 0.00001 -0.00027 -0.00026 2.04638 R33 1.78993 -0.00011 0.00001 -0.00027 -0.00026 1.78967 A1 1.96227 -0.00022 -0.00007 -0.00058 -0.00065 1.96162 A2 1.88213 -0.00006 -0.00004 0.00071 0.00067 1.88280 A3 1.94325 0.00012 0.00010 -0.00054 -0.00044 1.94281 A4 1.88136 0.00022 -0.00001 0.00153 0.00152 1.88288 A5 1.88506 -0.00001 -0.00007 0.00056 0.00049 1.88555 A6 1.90841 -0.00005 0.00009 -0.00167 -0.00158 1.90684 A7 1.89866 -0.00026 -0.00000 -0.00134 -0.00134 1.89732 A8 1.97747 0.00001 -0.00053 0.00220 0.00156 1.97904 A9 2.24463 -0.00004 -0.00024 -0.00166 -0.00201 2.24263 A10 2.05721 0.00004 -0.00074 0.00415 0.00330 2.06052 A11 2.20650 0.00024 0.00017 0.00039 0.00054 2.20704 A12 2.02396 -0.00029 -0.00018 -0.00074 -0.00093 2.02303 A13 2.05269 0.00005 0.00000 0.00043 0.00042 2.05312 A14 2.35127 0.00039 0.00014 0.00075 0.00089 2.35216 A15 2.01561 -0.00018 -0.00011 0.00042 0.00031 2.01592 A16 1.91630 -0.00021 -0.00003 -0.00117 -0.00121 1.91509 A17 1.82397 0.00003 0.00001 0.00077 0.00077 1.82474 A18 1.99029 0.00015 0.00004 -0.00041 -0.00035 1.98994 A19 2.18018 0.00008 -0.00015 0.00318 0.00302 2.18320 A20 2.11269 -0.00023 0.00011 -0.00275 -0.00265 2.11004 A21 2.26136 0.00004 -0.00001 0.00206 0.00194 2.26331 A22 2.17586 -0.00001 0.00001 -0.00072 -0.00081 2.17505 A23 1.84464 -0.00002 0.00002 -0.00022 -0.00024 1.84440 A24 1.84940 0.00005 -0.00003 0.00112 0.00111 1.85051 A25 2.22746 -0.00008 0.00005 -0.00075 -0.00071 2.22675 A26 2.20629 0.00003 -0.00002 -0.00041 -0.00045 2.20584 A27 1.93953 0.00000 0.00002 0.00018 0.00020 1.93973 A28 2.24051 0.00005 -0.00008 0.00053 0.00045 2.24096 A29 2.02889 0.00000 0.00006 -0.00034 -0.00028 2.02861 A30 2.01377 -0.00006 0.00002 -0.00019 -0.00017 2.01360 A31 2.09044 0.00015 0.00013 -0.00077 -0.00064 2.08980 A32 1.97034 -0.00012 -0.00171 0.00461 0.00290 1.97324 A33 1.89566 -0.00012 -0.00015 0.00138 0.00122 1.89688 A34 1.88693 0.00021 0.00181 -0.00481 -0.00300 1.88393 A35 1.92209 0.00034 0.00039 0.00170 0.00209 1.92418 A36 1.91029 -0.00027 -0.00019 -0.00226 -0.00245 1.90784 A37 1.87586 -0.00004 -0.00006 -0.00098 -0.00103 1.87483 A38 1.98197 0.00095 0.00020 0.00533 0.00552 1.98749 A39 1.87958 -0.00034 0.00001 -0.00290 -0.00289 1.87670 A40 1.90732 -0.00028 0.00007 -0.00055 -0.00048 1.90683 A41 1.91776 -0.00021 0.00008 -0.00193 -0.00184 1.91592 A42 1.91679 -0.00033 -0.00004 -0.00143 -0.00147 1.91532 A43 1.85589 0.00016 -0.00036 0.00122 0.00085 1.85674 A44 1.96600 -0.00029 0.00007 -0.00279 -0.00272 1.96328 A45 1.92459 0.00012 0.00002 0.00169 0.00172 1.92631 A46 1.90727 0.00009 -0.00008 0.00075 0.00068 1.90795 A47 1.89220 0.00006 0.00027 -0.00123 -0.00096 1.89124 A48 1.90787 0.00011 -0.00027 0.00185 0.00158 1.90945 A49 1.86299 -0.00008 -0.00003 -0.00014 -0.00016 1.86283 A50 1.96314 0.00005 0.00003 0.00030 0.00033 1.96347 A51 1.92483 -0.00000 0.00005 -0.00009 -0.00004 1.92479 A52 1.92488 0.00001 -0.00009 0.00012 0.00003 1.92492 A53 1.92970 -0.00001 0.00004 -0.00000 0.00004 1.92973 A54 1.84672 -0.00004 0.00000 -0.00063 -0.00062 1.84609 A55 1.87094 -0.00001 -0.00005 0.00029 0.00024 1.87118 A56 1.90789 -0.00003 0.00009 -0.00039 -0.00030 1.90758 D1 -1.19970 0.00007 0.00046 0.00711 0.00757 -1.19213 D2 3.01189 -0.00003 0.00054 0.00511 0.00565 3.01754 D3 0.91830 -0.00000 0.00040 0.00703 0.00742 0.92572 D4 -1.95825 -0.00000 -0.00120 -0.02901 -0.03022 -1.98847 D5 1.11994 0.00002 -0.00092 -0.00213 -0.00305 1.11689 D6 0.11380 -0.00006 -0.00130 -0.02749 -0.02880 0.08501 D7 -3.09119 -0.00004 -0.00102 -0.00061 -0.00162 -3.09282 D8 2.17402 -0.00000 -0.00124 -0.02834 -0.02958 2.14444 D9 -1.03098 0.00002 -0.00095 -0.00146 -0.00241 -1.03338 D10 3.13915 -0.00026 -0.00373 -0.00505 -0.00878 3.13037 D11 -0.01111 -0.00013 -0.00458 0.00614 0.00155 -0.00956 D12 0.09518 -0.00029 0.00766 -0.06433 -0.05666 0.03852 D13 -3.05508 -0.00016 0.00681 -0.05314 -0.04633 -3.10141 D14 -2.01749 -0.00024 -0.02520 0.04503 0.01985 -1.99765 D15 0.11942 0.00003 -0.02593 0.05127 0.02534 0.14476 D16 2.14985 0.00003 -0.02510 0.04826 0.02316 2.17302 D17 1.22554 -0.00027 -0.01339 -0.01646 -0.02985 1.19568 D18 -2.92074 -0.00000 -0.01413 -0.01022 -0.02436 -2.94509 D19 -0.89030 -0.00000 -0.01329 -0.01323 -0.02654 -0.91684 D20 -0.01404 0.00005 -0.00118 0.00759 0.00641 -0.00763 D21 3.13030 0.00006 -0.00123 0.01213 0.01090 3.14120 D22 3.13635 -0.00007 -0.00031 -0.00376 -0.00408 3.13227 D23 -0.00250 -0.00006 -0.00036 0.00078 0.00042 -0.00208 D24 -3.13988 -0.00009 0.00115 -0.00983 -0.00867 3.13464 D25 -0.00616 0.00003 0.00038 0.00033 0.00071 -0.00545 D26 -3.13753 0.00013 -0.00001 0.00560 0.00560 -3.13194 D27 0.00142 0.00012 0.00005 0.00125 0.00129 0.00271 D28 -3.13431 -0.00007 0.00004 -0.00745 -0.00741 3.14146 D29 0.01557 0.00002 0.00011 -0.00248 -0.00237 0.01319 D30 0.00935 -0.00007 0.00000 -0.00403 -0.00402 0.00533 D31 -3.12395 0.00003 0.00006 0.00094 0.00102 -3.12294 D32 -0.01217 -0.00014 -0.00008 0.00215 0.00207 -0.01010 D33 3.13656 -0.00001 0.00002 -0.00064 -0.00062 3.13594 D34 3.10572 0.00012 0.00032 0.01823 0.01857 3.12430 D35 0.01829 0.00010 0.00008 -0.00470 -0.00462 0.01367 D36 -0.04270 -0.00000 0.00023 0.02092 0.02116 -0.02154 D37 -3.13013 -0.00002 -0.00001 -0.00201 -0.00203 -3.13216 D38 -3.10656 -0.00003 -0.00027 -0.01657 -0.01681 -3.12337 D39 0.02688 -0.00013 -0.00033 -0.02146 -0.02177 0.00511 D40 -0.01572 -0.00001 -0.00005 0.00503 0.00498 -0.01074 D41 3.11772 -0.00011 -0.00011 0.00014 0.00002 3.11774 D42 -0.01719 0.00006 0.00014 0.00263 0.00276 -0.01443 D43 3.13430 0.00017 0.00021 0.00856 0.00877 -3.14012 D44 0.00692 -0.00010 -0.00014 -0.00127 -0.00141 0.00551 D45 -3.13967 0.00004 -0.00009 -0.00128 -0.00137 -3.14103 D46 0.00414 0.00007 -0.00012 -0.00008 -0.00020 0.00394 D47 -3.13249 -0.00008 -0.00017 -0.00008 -0.00025 -3.13274 D48 1.15822 -0.00012 0.00013 -0.04168 -0.04154 1.11667 D49 -2.99738 -0.00001 0.00037 -0.04274 -0.04237 -3.03974 D50 -0.98835 -0.00015 -0.00001 -0.04315 -0.04316 -1.03150 D51 -0.96383 -0.00013 0.00122 -0.04787 -0.04665 -1.01048 D52 1.16376 -0.00002 0.00146 -0.04893 -0.04747 1.11629 D53 -3.11040 -0.00016 0.00107 -0.04933 -0.04826 3.12452 D54 -3.02244 -0.00012 0.00118 -0.04633 -0.04515 -3.06759 D55 -0.89484 -0.00001 0.00142 -0.04739 -0.04598 -0.94082 D56 1.11418 -0.00015 0.00103 -0.04779 -0.04677 1.06742 D57 3.11024 -0.00000 0.00049 -0.01460 -0.01410 3.09613 D58 -1.05653 -0.00004 0.00090 -0.01688 -0.01598 -1.07251 D59 0.98609 -0.00002 0.00084 -0.01561 -0.01478 0.97131 D60 1.00401 -0.00006 0.00029 -0.01310 -0.01281 0.99120 D61 3.12044 -0.00010 0.00070 -0.01538 -0.01469 3.10575 D62 -1.12014 -0.00008 0.00064 -0.01412 -0.01348 -1.13362 D63 -1.03160 0.00006 0.00070 -0.01261 -0.01191 -1.04351 D64 1.08483 0.00002 0.00111 -0.01490 -0.01379 1.07104 D65 3.12744 0.00005 0.00105 -0.01363 -0.01258 3.11485 D66 3.10170 -0.00001 -0.00008 -0.00352 -0.00359 3.09811 D67 -1.01846 0.00001 0.00004 -0.00337 -0.00333 -1.02180 D68 1.04467 -0.00000 -0.00004 -0.00300 -0.00304 1.04163 D69 0.96693 -0.00002 -0.00034 -0.00296 -0.00330 0.96363 D70 3.12995 0.00000 -0.00023 -0.00282 -0.00305 3.12690 D71 -1.09010 -0.00001 -0.00031 -0.00245 -0.00276 -1.09286 D72 -1.05767 -0.00001 -0.00032 -0.00312 -0.00344 -1.06110 D73 1.10535 0.00001 -0.00020 -0.00298 -0.00318 1.10217 D74 -3.11470 -0.00000 -0.00028 -0.00261 -0.00289 -3.11759 D75 1.11830 -0.00009 -0.00018 -0.00326 -0.00344 1.11487 D76 -1.04201 -0.00012 -0.00030 -0.00335 -0.00365 -1.04567 D77 -3.06220 -0.00007 -0.00026 -0.00334 -0.00361 -3.06580 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.190729 0.001800 NO RMS Displacement 0.053159 0.001200 NO Predicted change in Energy=-4.991269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.358648 -4.946375 0.248369 2 8 0 7.117841 -5.230466 1.364242 3 7 0 2.651415 -0.513849 1.961120 4 6 0 3.812459 -1.130421 1.706319 5 6 0 3.974005 -2.439088 1.213374 6 7 0 3.107728 -3.462925 0.856386 7 6 0 3.874184 -4.419359 0.490158 8 7 0 5.209884 -4.120930 0.558239 9 6 0 5.278324 -2.848665 1.032511 10 7 0 6.386056 -2.159108 1.281788 11 6 0 6.104292 -0.955758 1.734820 12 7 0 4.918850 -0.418547 1.951771 13 1 0 5.996903 -5.880449 -0.152700 14 1 0 2.763902 0.410645 2.315606 15 6 0 1.303543 -1.039206 1.839328 16 1 0 3.541590 -5.379660 0.150632 17 1 0 6.944750 -0.325192 1.963597 18 1 0 6.943695 -4.436720 -0.506160 19 1 0 7.532764 -4.428977 1.662883 20 6 0 0.482355 -0.337132 0.756003 21 6 0 1.031632 -0.528417 -0.658646 22 6 0 0.155789 0.129936 -1.718019 23 8 0 0.688475 0.002592 -3.010171 24 1 0 1.361957 -2.096241 1.636818 25 1 0 0.809829 -0.918896 2.798516 26 1 0 -0.533288 -0.724238 0.812112 27 1 0 0.419179 0.725094 0.985354 28 1 0 2.031038 -0.113031 -0.735096 29 1 0 1.117480 -1.592347 -0.870685 30 1 0 -0.854279 -0.276343 -1.678727 31 1 0 0.080338 1.194467 -1.534315 32 1 0 0.713664 -0.913394 -3.249429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379223 0.000000 3 N 6.026971 6.523167 0.000000 4 C 4.813543 5.277588 1.339070 0.000000 5 C 3.592247 4.206930 2.452533 1.407729 0.000000 6 N 3.624747 4.411703 3.182092 2.580621 1.387846 7 C 2.551229 3.455898 4.348781 3.507131 2.110563 8 N 1.448115 2.349684 4.639490 3.494857 2.187507 9 C 2.486437 3.027680 3.635152 2.356934 1.379026 10 N 2.972804 3.158409 4.137138 2.803895 2.429210 11 C 4.266058 4.408826 3.488388 2.298656 2.647697 12 N 5.047358 5.323093 2.269455 1.338324 2.349585 13 H 1.078986 1.995018 6.667902 5.548920 4.219151 14 H 6.774461 7.189159 0.996495 1.961017 3.286372 15 C 6.584162 7.183204 1.451755 2.514094 3.079424 16 H 2.851859 3.779508 5.267485 4.533162 3.156479 17 H 4.963955 4.944785 4.297478 3.244354 3.722462 18 H 1.082286 2.039305 6.316649 5.062738 3.970691 19 H 1.909737 0.950648 6.264562 4.972226 4.102009 20 C 7.485561 8.267064 2.487641 3.552745 4.101100 21 C 6.979837 7.952565 3.080112 3.699793 3.976516 22 C 8.252943 9.311521 4.492068 5.165832 5.456347 23 O 8.201294 9.373214 5.369691 5.769598 5.881738 24 H 5.917599 6.559563 2.066843 2.634881 2.668266 25 H 7.315273 7.774174 2.063186 3.202097 3.851710 26 H 8.102038 8.896669 3.392170 4.455346 4.839154 27 H 8.245362 8.971305 2.733126 3.934091 4.764538 28 H 6.561755 7.514714 2.795551 3.188894 3.603082 29 H 6.322312 7.364451 3.396357 3.757291 3.635932 30 H 8.806203 9.867001 5.059130 5.828072 6.029431 31 H 8.961310 9.960314 4.663352 5.462191 5.992759 32 H 7.769515 8.996474 5.573539 5.848851 5.733600 6 7 8 9 10 6 N 0.000000 7 C 1.279196 0.000000 8 N 2.222818 1.370324 0.000000 9 C 2.262702 2.175508 1.359514 0.000000 10 N 3.553637 3.470578 2.399094 1.328419 0.000000 11 C 4.004613 4.303382 3.493225 2.181412 1.316313 12 N 3.707865 4.385674 3.966645 2.622924 2.372999 13 H 3.900001 2.655934 2.054444 3.333586 4.007190 14 H 4.153562 5.281469 5.441170 4.311815 4.559869 15 C 3.177368 4.455769 5.137869 4.441168 5.234211 16 H 2.088109 1.071482 2.129260 3.193727 4.443248 17 H 5.078781 5.325561 4.403682 3.164145 2.034761 18 H 4.185624 3.227205 2.058827 2.768192 2.948768 19 H 4.600504 3.841950 2.590541 2.824404 2.571474 20 C 4.083288 5.314109 6.058528 5.420846 6.200784 21 C 3.900876 4.953714 5.643115 5.126203 5.924044 22 C 5.315087 6.276829 6.985348 6.532828 7.283872 23 O 5.728251 6.477244 7.083793 6.748307 7.453609 24 H 2.350450 3.608738 4.479870 4.033517 5.037020 25 H 3.940088 5.193459 5.884925 5.177859 5.910406 26 H 4.556244 5.760501 6.677274 6.191655 7.082144 27 H 4.978396 6.216725 6.827681 6.032019 6.634011 28 H 3.861847 4.841786 5.276460 4.599238 5.217320 29 H 3.231551 4.176518 5.018299 4.744798 5.719463 30 H 5.681426 6.650339 7.520568 7.181676 8.045614 31 H 6.047466 7.071548 7.677530 7.067854 7.677173 32 H 5.393455 6.022058 6.708398 6.551060 7.366122 11 12 13 14 15 11 C 0.000000 12 N 1.319445 0.000000 13 H 5.275116 5.951753 0.000000 14 H 3.655485 2.337463 7.491508 0.000000 15 C 4.802611 3.669918 7.030891 2.112240 0.000000 16 H 5.352382 5.454685 2.524155 6.230533 5.167212 17 H 1.075324 2.028085 6.019801 4.259678 5.687571 18 H 4.224179 5.127099 1.762300 6.994996 6.989687 19 H 3.756189 4.795785 2.786033 6.825689 7.094002 20 C 5.739943 4.595538 7.871743 2.863038 1.529984 21 C 5.625227 4.683675 7.318069 3.567741 2.564121 22 C 6.963154 6.037793 8.526052 4.811568 3.916497 23 O 7.263913 6.534087 8.423462 5.730428 4.998128 24 H 4.878529 3.945293 6.245424 2.951386 1.077842 25 H 5.400383 4.225089 7.760954 2.412319 1.085482 26 H 6.705405 5.578358 8.376202 3.797357 2.127987 27 H 5.975572 4.742247 8.720055 2.714069 2.150378 28 H 4.837568 3.956267 7.023558 3.180898 2.831026 29 H 5.662349 4.877958 6.535448 4.107935 2.772138 30 H 7.780464 6.821273 8.981840 5.433037 4.197007 31 H 7.183225 6.177848 9.325719 4.757918 4.226936 32 H 7.341893 6.706783 7.885047 6.076690 5.124376 16 17 18 19 20 16 H 0.000000 17 H 6.357356 0.000000 18 H 3.590937 4.796286 0.000000 19 H 4.372661 4.156590 2.247623 0.000000 20 C 5.928953 6.574266 7.755552 8.202066 0.000000 21 C 5.521718 6.471664 7.088764 7.928971 1.529552 22 C 6.731356 7.736371 8.270346 9.307736 2.538815 23 O 6.862913 7.999174 8.068788 9.397900 3.787079 24 H 4.211934 5.866087 6.420747 6.597059 2.154994 25 H 5.862783 6.219873 7.805144 7.668649 2.148848 26 H 6.222149 7.576688 8.451369 8.916843 1.088362 27 H 6.907548 6.681551 8.452114 8.810594 1.088538 28 H 5.550104 5.610038 6.548350 7.392339 2.161485 29 H 4.611197 6.602720 6.493698 7.457969 2.150596 30 H 6.979546 8.607774 8.915832 9.937465 2.778165 31 H 7.618297 7.852701 8.937172 9.868326 2.784415 32 H 6.285308 8.145431 7.665026 9.109898 4.053279 21 22 23 24 25 21 C 0.000000 22 C 1.524074 0.000000 23 O 2.435035 1.403434 0.000000 24 H 2.799347 4.203051 5.143266 0.000000 25 H 3.486208 4.682618 5.882577 1.743711 0.000000 26 H 2.156490 2.757898 4.078092 2.480823 2.405755 27 H 2.156183 2.780614 4.069244 3.045187 2.478481 28 H 1.084990 2.131134 2.644203 3.163348 3.824551 29 H 1.088245 2.146878 2.702828 2.569289 3.743157 30 H 2.158881 1.089424 2.056852 4.383671 4.819527 31 H 2.154086 1.082897 1.992121 4.746302 4.875642 32 H 2.638459 1.935195 0.947054 5.069005 6.048712 26 27 28 29 30 26 H 0.000000 27 H 1.742920 0.000000 28 H 3.056664 2.502098 0.000000 29 H 2.512061 3.050088 1.743947 0.000000 30 H 2.551063 3.117997 3.040093 2.504523 0.000000 31 H 3.092520 2.585316 2.480632 3.046703 1.748612 32 H 4.252855 4.550247 2.949224 2.506485 2.308979 31 32 31 H 0.000000 32 H 2.790304 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.710906 -1.634541 -0.228362 2 8 0 4.768183 -0.845890 0.174687 3 7 0 -1.187901 1.785619 0.564461 4 6 0 0.002777 1.419832 0.072941 5 6 0 0.709905 0.242777 0.383123 6 7 0 0.480688 -0.844857 1.214163 7 6 0 1.511983 -1.586708 1.064395 8 7 0 2.431340 -1.091189 0.177246 9 6 0 1.922035 0.092157 -0.257007 10 7 0 2.496095 0.930552 -1.112722 11 6 0 1.739773 1.987468 -1.321495 12 7 0 0.562629 2.269497 -0.796397 13 1 0 3.822735 -2.601548 0.237044 14 1 0 -1.505400 2.664697 0.218890 15 6 0 -2.008120 1.101943 1.548037 16 1 0 1.677732 -2.519422 1.565041 17 1 0 2.127635 2.722076 -2.004310 18 1 0 3.697859 -1.755428 -1.303796 19 1 0 4.743241 -0.030091 -0.312737 20 6 0 -3.332965 0.594634 0.975087 21 6 0 -3.170652 -0.473646 -0.107485 22 6 0 -4.508850 -1.001674 -0.610687 23 8 0 -4.361662 -1.941098 -1.642892 24 1 0 -1.441943 0.282677 1.960336 25 1 0 -2.209613 1.797265 2.356863 26 1 0 -3.916176 0.194792 1.802445 27 1 0 -3.898565 1.436247 0.579232 28 1 0 -2.621165 -0.073770 -0.953279 29 1 0 -2.581446 -1.299220 0.286901 30 1 0 -5.081717 -1.425269 0.213470 31 1 0 -5.097693 -0.194759 -1.028800 32 1 0 -3.908348 -2.703159 -1.310206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7820863 0.2437633 0.2184936 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1222.0181956921 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.52D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.003685 -0.002159 -0.002709 Ang= -0.58 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) = -809.388322136 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0013 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 0.000629366 -0.000337155 -0.000067537 2 8 -0.000314851 -0.000091643 -0.000250790 3 7 -0.000285915 -0.000402928 -0.000524932 4 6 0.000852952 0.000599307 0.000602297 5 6 -0.000420387 -0.000347886 -0.000286253 6 7 -0.000306152 0.000318299 -0.000205146 7 6 0.001262972 -0.000342362 0.000433912 8 7 -0.001039501 0.000105608 -0.000522865 9 6 0.000591031 0.000433363 0.000417223 10 7 -0.000203389 0.000463157 0.000137305 11 6 0.000551177 -0.000584315 0.000049403 12 7 -0.000923600 -0.000491127 -0.000335646 13 1 0.000030056 -0.000010030 0.000200773 14 1 -0.000099590 0.000163926 -0.000048229 15 6 0.000002235 0.000005287 0.000267022 16 1 -0.000204673 0.000039655 -0.000040496 17 1 -0.000038857 0.000002024 -0.000106518 18 1 -0.000006789 0.000030991 0.000010541 19 1 -0.000035650 0.000055701 -0.000023790 20 6 0.000698429 -0.000127319 -0.000318397 21 6 -0.000113398 0.000508971 0.000428740 22 6 0.000120027 -0.000219155 -0.000272893 23 8 -0.000230000 0.000049340 0.000156796 24 1 0.000283219 0.000315268 0.000064315 25 1 -0.000575147 -0.000067327 0.000111978 26 1 -0.000104981 0.000120688 0.000152468 27 1 -0.000098953 0.000201045 -0.000028616 28 1 -0.000037118 -0.000020150 0.000095433 29 1 -0.000056741 -0.000385746 -0.000156131 30 1 -0.000067186 0.000048854 -0.000030356 31 1 0.000018634 0.000030854 0.000096286 32 1 0.000122780 -0.000065198 -0.000005899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262972 RMS 0.000349510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760338 RMS 0.000189302 Search for a local minimum. Step number 36 out of a maximum of 176 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 34 35 36 DE= -1.57D-05 DEPred=-4.99D-05 R= 3.14D-01 Trust test= 3.14D-01 RLast= 1.86D-01 DXMaxT set to 1.26D+00 ITU= 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00163 0.00249 0.00317 0.00348 Eigenvalues --- 0.00497 0.00653 0.00849 0.01306 0.01663 Eigenvalues --- 0.01820 0.02105 0.02205 0.02315 0.02528 Eigenvalues --- 0.02815 0.03444 0.03506 0.03724 0.04397 Eigenvalues --- 0.04719 0.04756 0.04825 0.05383 0.05712 Eigenvalues --- 0.06003 0.06987 0.07245 0.08037 0.08280 Eigenvalues --- 0.08526 0.09653 0.11747 0.11985 0.12252 Eigenvalues --- 0.12363 0.13000 0.14003 0.14352 0.16056 Eigenvalues --- 0.16189 0.16431 0.16733 0.18095 0.19670 Eigenvalues --- 0.21103 0.21829 0.22158 0.22296 0.22337 Eigenvalues --- 0.23698 0.24232 0.25645 0.26462 0.27144 Eigenvalues --- 0.27756 0.28356 0.29128 0.29508 0.30365 Eigenvalues --- 0.33659 0.33726 0.33750 0.33769 0.33876 Eigenvalues --- 0.33920 0.33978 0.34017 0.34107 0.35352 Eigenvalues --- 0.35792 0.37947 0.38371 0.38512 0.38956 Eigenvalues --- 0.39436 0.40781 0.41483 0.42666 0.45256 Eigenvalues --- 0.48442 0.49863 0.49939 0.50526 0.52656 Eigenvalues --- 0.56465 0.63304 0.66187 0.70435 0.89045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 RFO step: Lambda=-4.14398089D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65990 0.34010 Iteration 1 RMS(Cart)= 0.01817103 RMS(Int)= 0.00009782 Iteration 2 RMS(Cart)= 0.00014965 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60635 -0.00041 -0.00004 -0.00090 -0.00094 2.60541 R2 2.73654 0.00047 0.00045 0.00098 0.00143 2.73797 R3 2.03899 -0.00008 -0.00006 -0.00020 -0.00026 2.03873 R4 2.04522 0.00000 -0.00009 -0.00005 -0.00014 2.04508 R5 1.79646 0.00002 -0.00000 0.00000 0.00000 1.79647 R6 2.53047 0.00044 0.00032 0.00016 0.00048 2.53095 R7 1.88310 0.00012 0.00013 0.00006 0.00019 1.88329 R8 2.74342 -0.00015 -0.00015 -0.00039 -0.00054 2.74288 R9 2.66022 0.00038 0.00040 0.00064 0.00104 2.66126 R10 2.52907 -0.00076 -0.00036 -0.00170 -0.00206 2.52700 R11 2.62265 -0.00009 -0.00027 -0.00037 -0.00063 2.62202 R12 2.60598 0.00039 -0.00018 0.00037 0.00019 2.60617 R13 2.41733 0.00041 0.00051 0.00050 0.00101 2.41834 R14 2.58954 -0.00063 -0.00066 -0.00139 -0.00206 2.58748 R15 2.02481 0.00004 -0.00000 0.00009 0.00009 2.02489 R16 2.56911 0.00041 0.00071 0.00039 0.00110 2.57021 R17 2.51035 -0.00012 -0.00006 0.00011 0.00004 2.51039 R18 2.48747 -0.00061 -0.00013 -0.00120 -0.00133 2.48614 R19 2.49339 0.00032 0.00037 0.00072 0.00109 2.49448 R20 2.03207 -0.00005 -0.00011 -0.00003 -0.00014 2.03192 R21 2.89125 -0.00015 -0.00002 -0.00038 -0.00040 2.89085 R22 2.03683 -0.00031 -0.00013 -0.00032 -0.00045 2.03637 R23 2.05126 0.00035 0.00028 0.00065 0.00093 2.05220 R24 2.89043 -0.00037 -0.00043 -0.00089 -0.00132 2.88911 R25 2.05671 0.00006 0.00009 0.00015 0.00023 2.05694 R26 2.05704 0.00020 0.00018 0.00036 0.00054 2.05758 R27 2.88008 -0.00001 -0.00001 -0.00007 -0.00008 2.88000 R28 2.05033 -0.00005 -0.00003 -0.00006 -0.00009 2.05024 R29 2.05648 0.00040 0.00051 0.00041 0.00092 2.05741 R30 2.65211 -0.00018 -0.00015 -0.00033 -0.00048 2.65163 R31 2.05871 0.00004 0.00005 0.00015 0.00020 2.05892 R32 2.04638 0.00005 0.00009 0.00009 0.00018 2.04656 R33 1.78967 0.00007 0.00009 0.00004 0.00013 1.78980 A1 1.96162 -0.00015 0.00022 -0.00052 -0.00030 1.96132 A2 1.88280 -0.00010 -0.00023 -0.00078 -0.00100 1.88180 A3 1.94281 0.00010 0.00015 0.00067 0.00082 1.94363 A4 1.88288 0.00006 -0.00052 -0.00005 -0.00057 1.88231 A5 1.88555 0.00003 -0.00016 -0.00000 -0.00017 1.88538 A6 1.90684 0.00006 0.00054 0.00070 0.00124 1.90807 A7 1.89732 -0.00011 0.00046 -0.00058 -0.00013 1.89719 A8 1.97904 -0.00022 -0.00053 -0.00012 -0.00058 1.97846 A9 2.24263 0.00066 0.00068 0.00101 0.00177 2.24439 A10 2.06052 -0.00044 -0.00112 -0.00086 -0.00191 2.05860 A11 2.20704 0.00044 -0.00018 -0.00002 -0.00021 2.20683 A12 2.02303 -0.00023 0.00032 -0.00008 0.00024 2.02327 A13 2.05312 -0.00020 -0.00014 0.00011 -0.00003 2.05308 A14 2.35216 0.00023 -0.00030 0.00062 0.00032 2.35248 A15 2.01592 -0.00020 -0.00011 -0.00080 -0.00090 2.01502 A16 1.91509 -0.00003 0.00041 0.00017 0.00058 1.91568 A17 1.82474 -0.00006 -0.00026 -0.00035 -0.00061 1.82413 A18 1.98994 0.00016 0.00012 0.00038 0.00050 1.99044 A19 2.18320 -0.00028 -0.00103 -0.00100 -0.00203 2.18117 A20 2.11004 0.00012 0.00090 0.00061 0.00151 2.11155 A21 2.26331 -0.00018 -0.00066 -0.00026 -0.00090 2.26240 A22 2.17505 0.00010 0.00028 -0.00001 0.00028 2.17533 A23 1.84440 0.00008 0.00008 0.00018 0.00026 1.84467 A24 1.85051 -0.00016 -0.00038 -0.00042 -0.00080 1.84971 A25 2.22675 0.00012 0.00024 0.00035 0.00059 2.22735 A26 2.20584 0.00004 0.00015 0.00007 0.00022 2.20606 A27 1.93973 -0.00006 -0.00007 0.00010 0.00003 1.93976 A28 2.24096 -0.00005 -0.00015 -0.00050 -0.00065 2.24031 A29 2.02861 0.00002 0.00009 0.00051 0.00061 2.02922 A30 2.01360 0.00003 0.00006 -0.00001 0.00005 2.01365 A31 2.08980 0.00040 0.00022 0.00072 0.00094 2.09074 A32 1.97324 -0.00035 -0.00099 -0.00116 -0.00215 1.97109 A33 1.89688 -0.00012 -0.00042 -0.00139 -0.00180 1.89508 A34 1.88393 0.00046 0.00102 0.00253 0.00355 1.88748 A35 1.92418 0.00025 -0.00071 0.00164 0.00092 1.92510 A36 1.90784 -0.00019 0.00083 -0.00166 -0.00083 1.90701 A37 1.87483 -0.00003 0.00035 0.00012 0.00048 1.87530 A38 1.98749 -0.00003 -0.00188 0.00182 -0.00006 1.98743 A39 1.87670 -0.00006 0.00098 -0.00094 0.00004 1.87674 A40 1.90683 0.00009 0.00016 -0.00000 0.00016 1.90700 A41 1.91592 0.00006 0.00063 -0.00003 0.00060 1.91652 A42 1.91532 0.00001 0.00050 -0.00002 0.00048 1.91580 A43 1.85674 -0.00007 -0.00029 -0.00105 -0.00133 1.85540 A44 1.96328 0.00010 0.00093 -0.00015 0.00078 1.96406 A45 1.92631 -0.00011 -0.00058 -0.00006 -0.00064 1.92567 A46 1.90795 0.00004 -0.00023 0.00027 0.00004 1.90799 A47 1.89124 0.00007 0.00033 0.00057 0.00090 1.89214 A48 1.90945 -0.00014 -0.00054 -0.00060 -0.00114 1.90831 A49 1.86283 0.00004 0.00006 -0.00004 0.00002 1.86285 A50 1.96347 0.00002 -0.00011 0.00009 -0.00003 1.96344 A51 1.92479 0.00005 0.00001 0.00023 0.00025 1.92504 A52 1.92492 -0.00008 -0.00001 -0.00031 -0.00032 1.92460 A53 1.92973 -0.00003 -0.00001 0.00009 0.00008 1.92981 A54 1.84609 0.00005 0.00021 0.00017 0.00039 1.84648 A55 1.87118 -0.00001 -0.00008 -0.00030 -0.00039 1.87079 A56 1.90758 0.00007 0.00010 0.00023 0.00033 1.90791 D1 -1.19213 -0.00002 -0.00257 0.00179 -0.00079 -1.19291 D2 3.01754 0.00007 -0.00192 0.00266 0.00074 3.01828 D3 0.92572 -0.00001 -0.00252 0.00190 -0.00063 0.92509 D4 -1.98847 0.00013 0.01028 0.00070 0.01098 -1.97749 D5 1.11689 0.00003 0.00104 -0.00285 -0.00182 1.11507 D6 0.08501 -0.00004 0.00979 -0.00060 0.00919 0.09420 D7 -3.09282 -0.00015 0.00055 -0.00415 -0.00360 -3.09642 D8 2.14444 0.00008 0.01006 0.00020 0.01026 2.15470 D9 -1.03338 -0.00003 0.00082 -0.00336 -0.00254 -1.03592 D10 3.13037 0.00022 0.00299 0.00160 0.00458 3.13495 D11 -0.00956 0.00010 -0.00053 0.00038 -0.00015 -0.00971 D12 0.03852 0.00020 0.01927 0.00079 0.02006 0.05858 D13 -3.10141 0.00008 0.01576 -0.00043 0.01533 -3.08609 D14 -1.99765 0.00002 -0.00675 0.00083 -0.00592 -2.00357 D15 0.14476 0.00002 -0.00862 0.00114 -0.00748 0.13728 D16 2.17302 0.00017 -0.00788 0.00191 -0.00597 2.16705 D17 1.19568 -0.00001 0.01015 -0.00003 0.01012 1.20580 D18 -2.94509 -0.00001 0.00828 0.00027 0.00856 -2.93653 D19 -0.91684 0.00014 0.00903 0.00104 0.01007 -0.90677 D20 -0.00763 -0.00003 -0.00218 -0.00134 -0.00352 -0.01116 D21 3.14120 -0.00008 -0.00371 -0.00093 -0.00464 3.13656 D22 3.13227 0.00010 0.00139 -0.00011 0.00128 3.13356 D23 -0.00208 0.00005 -0.00014 0.00031 0.00016 -0.00191 D24 3.13464 0.00002 0.00295 -0.00026 0.00269 3.13733 D25 -0.00545 -0.00009 -0.00024 -0.00136 -0.00160 -0.00706 D26 -3.13194 0.00002 -0.00190 0.00129 -0.00062 -3.13256 D27 0.00271 0.00007 -0.00044 0.00089 0.00045 0.00316 D28 3.14146 0.00006 0.00252 0.00022 0.00274 -3.13898 D29 0.01319 0.00000 0.00081 0.00045 0.00126 0.01445 D30 0.00533 0.00002 0.00137 0.00053 0.00190 0.00723 D31 -3.12294 -0.00004 -0.00035 0.00076 0.00041 -3.12252 D32 -0.01010 -0.00015 -0.00070 -0.00204 -0.00275 -0.01285 D33 3.13594 0.00002 0.00021 0.00045 0.00065 3.13659 D34 3.12430 0.00008 -0.00632 -0.00061 -0.00693 3.11737 D35 0.01367 0.00017 0.00157 0.00243 0.00400 0.01767 D36 -0.02154 -0.00008 -0.00720 -0.00299 -0.01019 -0.03173 D37 -3.13216 0.00001 0.00069 0.00005 0.00074 -3.13142 D38 -3.12337 -0.00002 0.00572 0.00120 0.00691 -3.11646 D39 0.00511 0.00004 0.00740 0.00097 0.00837 0.01348 D40 -0.01074 -0.00011 -0.00169 -0.00165 -0.00335 -0.01408 D41 3.11774 -0.00005 -0.00001 -0.00188 -0.00188 3.11586 D42 -0.01443 -0.00001 -0.00094 -0.00010 -0.00104 -0.01547 D43 -3.14012 -0.00008 -0.00298 0.00017 -0.00281 3.14026 D44 0.00551 -0.00005 0.00048 -0.00114 -0.00066 0.00485 D45 -3.14103 0.00012 0.00046 0.00104 0.00151 -3.13953 D46 0.00394 0.00010 0.00007 0.00195 0.00202 0.00595 D47 -3.13274 -0.00006 0.00008 -0.00022 -0.00014 -3.13288 D48 1.11667 -0.00006 0.01413 0.00071 0.01484 1.13151 D49 -3.03974 -0.00004 0.01441 0.00118 0.01559 -3.02415 D50 -1.03150 -0.00012 0.01468 -0.00055 0.01413 -1.01738 D51 -1.01048 0.00016 0.01586 0.00212 0.01799 -0.99250 D52 1.11629 0.00017 0.01615 0.00259 0.01874 1.13502 D53 3.12452 0.00009 0.01641 0.00086 0.01728 -3.14139 D54 -3.06759 0.00016 0.01536 0.00200 0.01736 -3.05023 D55 -0.94082 0.00017 0.01564 0.00247 0.01811 -0.92271 D56 1.06742 0.00010 0.01590 0.00074 0.01665 1.08407 D57 3.09613 -0.00012 0.00480 -0.00552 -0.00072 3.09541 D58 -1.07251 -0.00004 0.00544 -0.00493 0.00051 -1.07200 D59 0.97131 -0.00003 0.00503 -0.00484 0.00018 0.97149 D60 0.99120 -0.00006 0.00436 -0.00553 -0.00117 0.99003 D61 3.10575 0.00002 0.00500 -0.00494 0.00006 3.10581 D62 -1.13362 0.00002 0.00459 -0.00486 -0.00027 -1.13389 D63 -1.04351 -0.00001 0.00405 -0.00424 -0.00018 -1.04369 D64 1.07104 0.00007 0.00469 -0.00365 0.00105 1.07208 D65 3.11485 0.00007 0.00428 -0.00356 0.00072 3.11557 D66 3.09811 -0.00001 0.00122 -0.00116 0.00006 3.09817 D67 -1.02180 -0.00000 0.00113 -0.00081 0.00032 -1.02147 D68 1.04163 -0.00003 0.00104 -0.00123 -0.00020 1.04143 D69 0.96363 0.00001 0.00112 -0.00139 -0.00027 0.96336 D70 3.12690 0.00002 0.00104 -0.00104 -0.00000 3.12690 D71 -1.09286 -0.00001 0.00094 -0.00146 -0.00052 -1.09338 D72 -1.06110 -0.00000 0.00117 -0.00134 -0.00017 -1.06127 D73 1.10217 0.00001 0.00108 -0.00099 0.00009 1.10227 D74 -3.11759 -0.00002 0.00098 -0.00141 -0.00043 -3.11801 D75 1.11487 -0.00003 0.00117 -0.00519 -0.00402 1.11085 D76 -1.04567 -0.00008 0.00124 -0.00562 -0.00438 -1.05004 D77 -3.06580 -0.00008 0.00123 -0.00540 -0.00418 -3.06998 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.066797 0.001800 NO RMS Displacement 0.018170 0.001200 NO Predicted change in Energy=-2.080026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.360633 -4.940648 0.240771 2 8 0 7.103281 -5.239545 1.363274 3 7 0 2.655095 -0.507611 1.960383 4 6 0 3.816211 -1.127422 1.712533 5 6 0 3.976858 -2.432740 1.208962 6 7 0 3.110205 -3.450168 0.836214 7 6 0 3.877250 -4.405576 0.466686 8 7 0 5.212184 -4.111004 0.544064 9 6 0 5.281518 -2.843926 1.033520 10 7 0 6.389597 -2.160388 1.297523 11 6 0 6.108534 -0.960907 1.759130 12 7 0 4.922364 -0.421916 1.971140 13 1 0 5.998056 -5.869097 -0.172070 14 1 0 2.768542 0.414569 2.320825 15 6 0 1.306257 -1.030311 1.841280 16 1 0 3.542662 -5.361004 0.115433 17 1 0 6.948846 -0.334356 1.998857 18 1 0 6.957690 -4.427496 -0.501776 19 1 0 7.519371 -4.443413 1.674363 20 6 0 0.488212 -0.327508 0.756355 21 6 0 1.025492 -0.540399 -0.659058 22 6 0 0.152489 0.118503 -1.720368 23 8 0 0.675805 -0.029721 -3.013848 24 1 0 1.364173 -2.087366 1.640017 25 1 0 0.810317 -0.908024 2.799630 26 1 0 -0.532697 -0.699106 0.823142 27 1 0 0.440727 0.737908 0.975836 28 1 0 2.030263 -0.140225 -0.745044 29 1 0 1.094893 -1.607946 -0.861211 30 1 0 -0.862966 -0.273282 -1.671030 31 1 0 0.092481 1.185868 -1.547159 32 1 0 0.690660 -0.948742 -3.242372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378723 0.000000 3 N 6.028258 6.521817 0.000000 4 C 4.814650 5.276017 1.339323 0.000000 5 C 3.592963 4.204341 2.453123 1.408277 0.000000 6 N 3.625102 4.407303 3.182691 2.580993 1.387511 7 C 2.550399 3.450602 4.349589 3.507442 2.110208 8 N 1.448873 2.349672 4.639947 3.495114 2.187393 9 C 2.487807 3.027631 3.635318 2.356813 1.379127 10 N 2.974459 3.161467 4.137338 2.803848 2.429677 11 C 4.267002 4.410551 3.488871 2.298834 2.648210 12 N 5.047943 5.323104 2.268914 1.337232 2.349108 13 H 1.078850 1.993775 6.668453 5.549383 4.219128 14 H 6.775551 7.188592 0.996597 1.960961 3.286858 15 C 6.587798 7.179946 1.451470 2.515130 3.082003 16 H 2.851907 3.774900 5.267546 4.533075 3.155798 17 H 4.965358 4.948605 4.297417 3.244123 3.722883 18 H 1.082209 2.039370 6.319814 5.065820 3.973793 19 H 1.909215 0.950649 6.263667 4.970980 4.099854 20 C 7.485468 8.261695 2.485459 3.553832 4.099697 21 C 6.973924 7.944263 3.085151 3.709064 3.972533 22 C 8.245128 9.302206 4.494773 5.173008 5.451204 23 O 8.187004 9.360230 5.374844 5.779774 5.873975 24 H 5.921463 6.553639 2.065124 2.634244 2.670433 25 H 7.322283 7.773454 2.065882 3.203953 3.857715 26 H 8.114668 8.900308 3.389986 4.459538 4.846693 27 H 8.235995 8.959335 2.724716 3.926331 4.755164 28 H 6.539725 7.495571 2.800844 3.194348 3.586502 29 H 6.328451 7.364616 3.406811 3.776326 3.643024 30 H 8.810203 9.865691 5.061505 5.837188 6.031709 31 H 8.945425 9.945243 4.662372 5.462881 5.981548 32 H 7.759909 8.985804 5.578733 5.861065 5.728501 6 7 8 9 10 6 N 0.000000 7 C 1.279732 0.000000 8 N 2.222694 1.369236 0.000000 9 C 2.262976 2.175321 1.360097 0.000000 10 N 3.553977 3.470309 2.399772 1.328443 0.000000 11 C 4.004768 4.302881 3.493271 2.180877 1.315611 12 N 3.707059 4.384654 3.966095 2.621880 2.372513 13 H 3.899684 2.654754 2.054588 3.334446 4.008432 14 H 4.154153 5.282126 5.441422 4.311611 4.559560 15 C 3.181210 4.460037 5.140983 4.443465 5.235752 16 H 2.087544 1.071527 2.129208 3.194086 4.443683 17 H 5.078895 5.325136 4.404031 3.163826 2.034458 18 H 4.189096 3.229165 2.059306 2.770267 2.949574 19 H 4.596713 3.837312 2.590596 2.824363 2.574995 20 C 4.078264 5.310379 6.056057 5.420790 6.203118 21 C 3.879255 4.933499 5.632505 5.126872 5.935166 22 C 5.293355 6.254945 6.972582 6.531985 7.294007 23 O 5.696380 6.442940 7.063593 6.746372 7.468272 24 H 2.356259 3.614742 4.483683 4.035569 5.037611 25 H 3.950567 5.203996 5.892630 5.182518 5.912115 26 H 4.565003 5.771708 6.687495 6.200775 7.090737 27 H 4.968459 6.206799 6.816537 6.022136 6.625154 28 H 3.823921 4.803423 5.249144 4.587368 5.220817 29 H 3.215045 4.163118 5.019181 4.758727 5.744494 30 H 5.671417 6.641937 7.519455 7.188706 8.060593 31 H 6.023284 7.045870 7.657769 7.058700 7.677455 32 H 5.361547 5.988419 6.691874 6.553697 7.386245 11 12 13 14 15 11 C 0.000000 12 N 1.320022 0.000000 13 H 5.275611 5.951658 0.000000 14 H 3.655541 2.336865 7.491911 0.000000 15 C 4.803481 3.669229 7.034231 2.110905 0.000000 16 H 5.352223 5.453606 2.523841 6.230590 5.170586 17 H 1.075248 2.028561 6.020820 4.259048 5.687529 18 H 4.224926 5.128599 1.762900 6.997258 6.997819 19 H 3.758390 4.796348 2.785011 6.825560 7.090833 20 C 5.744108 4.598514 7.869534 2.863242 1.529770 21 C 5.644624 4.702935 7.304695 3.581884 2.563306 22 C 6.981870 6.055658 8.509949 4.823135 3.916158 23 O 7.291295 6.560274 8.396450 5.747668 4.997092 24 H 4.877710 3.942599 6.249641 2.948801 1.077602 25 H 5.399679 4.222751 7.768904 2.411047 1.085976 26 H 6.711972 5.581436 8.388682 3.792296 2.127923 27 H 5.968548 4.735071 8.709426 2.707816 2.150520 28 H 4.855584 3.977594 6.992257 3.201938 2.829402 29 H 5.693983 4.906976 6.532482 4.125169 2.771605 30 H 7.800041 6.837949 8.979624 5.440212 4.197017 31 H 7.192571 6.187986 9.302645 4.766289 4.226846 32 H 7.373502 6.735397 7.861622 6.093059 5.121438 16 17 18 19 20 16 H 0.000000 17 H 6.357402 0.000000 18 H 3.593717 4.796565 0.000000 19 H 4.368804 4.161147 2.247514 0.000000 20 C 5.922545 6.579031 7.761891 8.198818 0.000000 21 C 5.493106 6.495620 7.094028 7.927726 1.528852 22 C 6.699884 7.760682 8.274167 9.306247 2.538856 23 O 6.814239 8.035612 8.069264 9.396510 3.786595 24 H 4.217449 5.864331 6.430468 6.590797 2.155289 25 H 5.873641 6.217062 7.815123 7.666590 2.148423 26 H 6.232391 7.582139 8.471257 8.920774 1.088485 27 H 6.896305 6.674723 8.446037 8.800070 1.088824 28 H 5.503118 5.635524 6.536009 7.382497 2.160369 29 H 4.585940 6.638583 6.515477 7.466118 2.150373 30 H 6.963183 8.631119 8.932374 9.942094 2.778636 31 H 7.584820 7.867340 8.929377 9.860309 2.784436 32 H 6.235128 8.186137 7.673868 9.111438 4.051756 21 22 23 24 25 21 C 0.000000 22 C 1.524030 0.000000 23 O 2.434771 1.403183 0.000000 24 H 2.791695 4.198360 5.134805 0.000000 25 H 3.484820 4.681546 5.880989 1.744220 0.000000 26 H 2.156400 2.758153 4.078118 2.488507 2.398716 27 H 2.156130 2.781413 4.069655 3.045663 2.484333 28 H 1.084941 2.131721 2.644663 3.150167 3.826551 29 H 1.088733 2.146370 2.701903 2.560956 3.737997 30 H 2.159100 1.089532 2.056769 4.383387 4.815555 31 H 2.153887 1.082991 1.992260 4.742294 4.877934 32 H 2.636734 1.935235 0.947124 5.058439 6.043323 26 27 28 29 30 26 H 0.000000 27 H 1.742377 0.000000 28 H 3.056194 2.501833 0.000000 29 H 2.512386 3.050525 1.744311 0.000000 30 H 2.551724 3.118977 3.040712 2.504066 0.000000 31 H 3.092297 2.586010 2.481312 3.046433 1.748526 32 H 4.252919 4.549783 2.947012 2.503574 2.310652 31 32 31 H 0.000000 32 H 2.790721 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.704142 -1.644764 -0.224457 2 8 0 4.759058 -0.864589 0.199045 3 7 0 -1.185495 1.794990 0.549773 4 6 0 0.008893 1.427798 0.067702 5 6 0 0.707480 0.244449 0.375772 6 7 0 0.466405 -0.847177 1.197613 7 6 0 1.495334 -1.593564 1.049546 8 7 0 2.421302 -1.099170 0.170361 9 6 0 1.922979 0.091767 -0.257665 10 7 0 2.507872 0.932773 -1.103461 11 6 0 1.759220 1.994583 -1.310613 12 7 0 0.578927 2.278551 -0.792224 13 1 0 3.806147 -2.615532 0.235024 14 1 0 -1.496821 2.676570 0.204667 15 6 0 -2.010427 1.120408 1.535262 16 1 0 1.650766 -2.530691 1.545334 17 1 0 2.154893 2.731261 -1.986562 18 1 0 3.703596 -1.756325 -1.300900 19 1 0 4.743947 -0.044566 -0.281650 20 6 0 -3.333719 0.613727 0.958747 21 6 0 -3.169993 -0.475692 -0.101323 22 6 0 -4.507038 -1.003218 -0.607969 23 8 0 -4.356689 -1.963025 -1.620436 24 1 0 -1.446844 0.302281 1.952717 25 1 0 -2.214846 1.819477 2.340780 26 1 0 -3.928972 0.235255 1.787742 27 1 0 -3.888615 1.452705 0.541923 28 1 0 -2.608205 -0.096123 -0.948329 29 1 0 -2.591819 -1.299092 0.314689 30 1 0 -5.091713 -1.406623 0.218166 31 1 0 -5.085389 -0.199711 -1.047008 32 1 0 -3.909371 -2.720706 -1.269910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7802961 0.2445686 0.2181729 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1222.0817802378 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.53D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001677 0.000744 0.000957 Ang= 0.24 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) = -809.388343818 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0013 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 -0.000023567 -0.000106072 -0.000053816 2 8 0.000015153 0.000017477 0.000045724 3 7 -0.000189140 0.000054257 0.000144603 4 6 0.000188779 0.000033548 -0.000009258 5 6 -0.000111460 0.000021269 0.000037320 6 7 0.000036852 -0.000017926 -0.000080647 7 6 0.000021887 -0.000044463 0.000063556 8 7 0.000019532 0.000064583 -0.000024631 9 6 0.000122111 -0.000008199 -0.000017867 10 7 -0.000030128 0.000018908 0.000024760 11 6 -0.000019443 -0.000033653 -0.000028281 12 7 0.000011143 -0.000065857 -0.000010833 13 1 0.000007088 -0.000009500 -0.000027633 14 1 0.000019763 0.000045855 -0.000024025 15 6 0.000022363 0.000011644 -0.000056647 16 1 -0.000003063 -0.000003544 -0.000008323 17 1 -0.000013442 0.000003345 -0.000001919 18 1 -0.000016741 0.000014905 -0.000009111 19 1 0.000017409 0.000005090 0.000026861 20 6 0.000017517 -0.000099327 -0.000015075 21 6 -0.000035266 0.000014199 0.000066290 22 6 0.000048559 -0.000010933 -0.000036726 23 8 -0.000148492 0.000023865 -0.000035231 24 1 -0.000049401 0.000033128 0.000002184 25 1 0.000005658 0.000007558 -0.000002833 26 1 -0.000051352 0.000031435 0.000006020 27 1 0.000008756 0.000005873 -0.000001377 28 1 -0.000001508 0.000009031 -0.000015723 29 1 0.000001648 -0.000040103 -0.000004008 30 1 0.000014302 0.000016414 -0.000003983 31 1 0.000023873 0.000004680 0.000003423 32 1 0.000090610 0.000002512 0.000047206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189140 RMS 0.000050678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257218 RMS 0.000037694 Search for a local minimum. Step number 37 out of a maximum of 176 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 34 35 36 37 DE= -2.17D-05 DEPred=-2.08D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 2.1213D+00 2.0022D-01 Trust test= 1.04D+00 RLast= 6.67D-02 DXMaxT set to 1.26D+00 ITU= 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00163 0.00248 0.00317 0.00349 Eigenvalues --- 0.00500 0.00648 0.00848 0.01213 0.01665 Eigenvalues --- 0.01826 0.02119 0.02205 0.02313 0.02533 Eigenvalues --- 0.02813 0.03455 0.03524 0.03731 0.04496 Eigenvalues --- 0.04704 0.04750 0.04830 0.05396 0.05712 Eigenvalues --- 0.06000 0.07020 0.07206 0.08070 0.08286 Eigenvalues --- 0.08528 0.09610 0.11758 0.12049 0.12260 Eigenvalues --- 0.12364 0.13238 0.14012 0.14405 0.16071 Eigenvalues --- 0.16222 0.16491 0.16775 0.18101 0.19721 Eigenvalues --- 0.21392 0.21823 0.22147 0.22175 0.22359 Eigenvalues --- 0.23714 0.24250 0.25612 0.26473 0.27243 Eigenvalues --- 0.27725 0.28346 0.29091 0.29415 0.30394 Eigenvalues --- 0.33670 0.33721 0.33740 0.33775 0.33870 Eigenvalues --- 0.33907 0.33978 0.34019 0.34136 0.35296 Eigenvalues --- 0.35913 0.38062 0.38373 0.38602 0.39332 Eigenvalues --- 0.39445 0.40785 0.41441 0.43000 0.45084 Eigenvalues --- 0.48447 0.49873 0.49940 0.50620 0.52706 Eigenvalues --- 0.56311 0.63416 0.65254 0.70474 0.89327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 RFO step: Lambda=-1.98879048D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45240 -0.28280 -0.16961 Iteration 1 RMS(Cart)= 0.00408073 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60541 0.00007 -0.00041 0.00060 0.00019 2.60560 R2 2.73797 0.00005 0.00042 -0.00030 0.00012 2.73809 R3 2.03873 0.00002 -0.00009 0.00012 0.00003 2.03876 R4 2.04508 0.00000 -0.00002 0.00000 -0.00001 2.04506 R5 1.79647 0.00002 0.00000 0.00003 0.00003 1.79649 R6 2.53095 0.00026 0.00006 0.00036 0.00042 2.53137 R7 1.88329 0.00004 0.00002 0.00003 0.00005 1.88335 R8 2.74288 0.00005 -0.00017 0.00023 0.00006 2.74294 R9 2.66126 0.00011 0.00027 0.00001 0.00028 2.66154 R10 2.52700 -0.00004 -0.00075 0.00060 -0.00015 2.52685 R11 2.62202 0.00003 -0.00015 0.00021 0.00006 2.62207 R12 2.60617 0.00014 0.00018 0.00013 0.00031 2.60648 R13 2.41834 0.00002 0.00020 -0.00016 0.00005 2.41839 R14 2.58748 -0.00001 -0.00060 0.00046 -0.00014 2.58735 R15 2.02489 0.00001 0.00004 -0.00001 0.00003 2.02492 R16 2.57021 0.00003 0.00014 -0.00005 0.00010 2.57031 R17 2.51039 -0.00005 0.00005 -0.00017 -0.00012 2.51027 R18 2.48614 -0.00005 -0.00054 0.00041 -0.00013 2.48602 R19 2.49448 -0.00003 0.00031 -0.00049 -0.00019 2.49429 R20 2.03192 -0.00001 -0.00001 -0.00003 -0.00004 2.03189 R21 2.89085 -0.00001 -0.00017 0.00011 -0.00006 2.89078 R22 2.03637 -0.00004 -0.00014 0.00002 -0.00011 2.03626 R23 2.05220 -0.00000 0.00028 -0.00027 0.00001 2.05221 R24 2.88911 -0.00002 -0.00039 0.00020 -0.00019 2.88893 R25 2.05694 0.00004 0.00006 0.00010 0.00017 2.05711 R26 2.05758 0.00001 0.00015 -0.00013 0.00002 2.05760 R27 2.88000 0.00002 -0.00003 0.00010 0.00007 2.88006 R28 2.05024 0.00000 -0.00002 0.00005 0.00003 2.05027 R29 2.05741 0.00004 0.00016 -0.00004 0.00012 2.05753 R30 2.65163 -0.00004 -0.00014 0.00001 -0.00013 2.65150 R31 2.05892 -0.00002 0.00007 -0.00013 -0.00006 2.05886 R32 2.04656 0.00000 0.00004 -0.00001 0.00003 2.04658 R33 1.78980 -0.00001 0.00002 -0.00004 -0.00003 1.78978 A1 1.96132 -0.00004 -0.00025 0.00014 -0.00010 1.96121 A2 1.88180 0.00002 -0.00034 0.00058 0.00024 1.88203 A3 1.94363 0.00003 0.00030 -0.00020 0.00010 1.94373 A4 1.88231 0.00003 0.00000 0.00019 0.00019 1.88249 A5 1.88538 -0.00002 0.00001 -0.00042 -0.00041 1.88497 A6 1.90807 -0.00001 0.00029 -0.00029 -0.00000 1.90807 A7 1.89719 0.00004 -0.00028 0.00065 0.00036 1.89756 A8 1.97846 -0.00007 0.00000 -0.00033 -0.00036 1.97810 A9 2.24439 0.00011 0.00046 0.00018 0.00060 2.24500 A10 2.05860 -0.00004 -0.00030 0.00035 0.00001 2.05861 A11 2.20683 0.00013 -0.00000 0.00037 0.00036 2.20720 A12 2.02327 -0.00006 -0.00005 -0.00013 -0.00019 2.02308 A13 2.05308 -0.00007 0.00006 -0.00023 -0.00018 2.05291 A14 2.35248 0.00009 0.00030 -0.00002 0.00028 2.35276 A15 2.01502 -0.00001 -0.00036 0.00025 -0.00011 2.01491 A16 1.91568 -0.00007 0.00006 -0.00023 -0.00017 1.91550 A17 1.82413 0.00004 -0.00014 0.00025 0.00010 1.82423 A18 1.99044 0.00001 0.00017 -0.00014 0.00003 1.99046 A19 2.18117 -0.00001 -0.00040 0.00032 -0.00009 2.18108 A20 2.11155 -0.00001 0.00023 -0.00018 0.00006 2.11161 A21 2.26240 -0.00004 -0.00008 -0.00020 -0.00029 2.26211 A22 2.17533 0.00005 -0.00001 0.00025 0.00023 2.17555 A23 1.84467 -0.00001 0.00008 -0.00005 0.00002 1.84469 A24 1.84971 0.00002 -0.00017 0.00018 0.00001 1.84973 A25 2.22735 -0.00001 0.00015 -0.00010 0.00005 2.22740 A26 2.20606 -0.00001 0.00002 -0.00009 -0.00007 2.20599 A27 1.93976 -0.00001 0.00005 -0.00008 -0.00004 1.93973 A28 2.24031 0.00003 -0.00022 0.00025 0.00003 2.24034 A29 2.02922 -0.00001 0.00023 -0.00013 0.00009 2.02931 A30 2.01365 -0.00003 -0.00001 -0.00012 -0.00012 2.01353 A31 2.09074 0.00007 0.00032 -0.00007 0.00024 2.09098 A32 1.97109 0.00005 -0.00048 0.00108 0.00060 1.97169 A33 1.89508 0.00003 -0.00061 0.00124 0.00064 1.89572 A34 1.88748 -0.00003 0.00110 -0.00179 -0.00069 1.88679 A35 1.92510 -0.00004 0.00077 -0.00075 0.00002 1.92512 A36 1.90701 -0.00001 -0.00079 0.00028 -0.00051 1.90650 A37 1.87530 0.00001 0.00004 -0.00013 -0.00009 1.87521 A38 1.98743 0.00003 0.00091 -0.00053 0.00038 1.98781 A39 1.87674 0.00001 -0.00047 0.00079 0.00032 1.87707 A40 1.90700 -0.00002 -0.00001 -0.00041 -0.00042 1.90658 A41 1.91652 -0.00000 -0.00004 0.00033 0.00028 1.91680 A42 1.91580 -0.00001 -0.00003 -0.00031 -0.00034 1.91546 A43 1.85540 -0.00001 -0.00046 0.00020 -0.00025 1.85515 A44 1.96406 -0.00001 -0.00011 -0.00004 -0.00015 1.96391 A45 1.92567 0.00001 0.00000 0.00006 0.00006 1.92573 A46 1.90799 0.00000 0.00013 -0.00003 0.00010 1.90809 A47 1.89214 -0.00001 0.00024 -0.00043 -0.00019 1.89195 A48 1.90831 0.00001 -0.00025 0.00036 0.00011 1.90842 A49 1.86285 0.00000 -0.00002 0.00009 0.00007 1.86292 A50 1.96344 0.00006 0.00004 0.00024 0.00028 1.96372 A51 1.92504 -0.00003 0.00010 -0.00038 -0.00028 1.92476 A52 1.92460 0.00000 -0.00014 0.00029 0.00015 1.92475 A53 1.92981 -0.00001 0.00004 -0.00019 -0.00015 1.92966 A54 1.84648 -0.00003 0.00007 -0.00011 -0.00004 1.84644 A55 1.87079 0.00001 -0.00013 0.00017 0.00004 1.87083 A56 1.90791 -0.00001 0.00010 -0.00019 -0.00009 1.90782 D1 -1.19291 0.00002 0.00093 -0.00057 0.00036 -1.19256 D2 3.01828 -0.00000 0.00129 -0.00126 0.00003 3.01831 D3 0.92509 -0.00002 0.00097 -0.00115 -0.00017 0.92492 D4 -1.97749 -0.00000 -0.00016 0.00174 0.00158 -1.97591 D5 1.11507 -0.00001 -0.00134 0.00156 0.00023 1.11530 D6 0.09420 0.00001 -0.00072 0.00266 0.00194 0.09614 D7 -3.09642 0.00000 -0.00190 0.00248 0.00058 -3.09584 D8 2.15470 0.00001 -0.00038 0.00219 0.00181 2.15651 D9 -1.03592 -0.00000 -0.00156 0.00201 0.00045 -1.03547 D10 3.13495 0.00002 0.00058 0.00114 0.00173 3.13668 D11 -0.00971 0.00002 0.00020 0.00226 0.00245 -0.00725 D12 0.05858 0.00000 -0.00054 -0.00271 -0.00324 0.05534 D13 -3.08609 0.00000 -0.00092 -0.00159 -0.00251 -3.08860 D14 -2.00357 0.00000 0.00069 0.00582 0.00651 -1.99706 D15 0.13728 0.00001 0.00091 0.00648 0.00739 0.14467 D16 2.16705 0.00001 0.00123 0.00602 0.00725 2.17429 D17 1.20580 -0.00001 -0.00048 0.00184 0.00136 1.20716 D18 -2.93653 -0.00001 -0.00026 0.00250 0.00224 -2.93429 D19 -0.90677 -0.00001 0.00006 0.00204 0.00210 -0.90467 D20 -0.01116 0.00001 -0.00051 0.00135 0.00084 -0.01032 D21 3.13656 0.00001 -0.00025 0.00120 0.00095 3.13751 D22 3.13356 0.00001 -0.00011 0.00021 0.00010 3.13366 D23 -0.00191 0.00001 0.00015 0.00007 0.00021 -0.00170 D24 3.13733 -0.00000 -0.00025 -0.00041 -0.00067 3.13666 D25 -0.00706 -0.00000 -0.00061 0.00060 -0.00001 -0.00706 D26 -3.13256 0.00002 0.00067 0.00004 0.00071 -3.13185 D27 0.00316 0.00002 0.00042 0.00018 0.00060 0.00376 D28 -3.13898 -0.00001 -0.00002 -0.00042 -0.00044 -3.13942 D29 0.01445 -0.00000 0.00017 -0.00024 -0.00008 0.01437 D30 0.00723 -0.00001 0.00018 -0.00053 -0.00035 0.00688 D31 -3.12252 -0.00001 0.00036 -0.00035 0.00001 -3.12252 D32 -0.01285 -0.00002 -0.00089 0.00026 -0.00064 -0.01348 D33 3.13659 -0.00000 0.00019 -0.00028 -0.00009 3.13650 D34 3.11737 0.00001 0.00002 -0.00074 -0.00072 3.11664 D35 0.01767 0.00002 0.00103 -0.00059 0.00043 0.01810 D36 -0.03173 -0.00001 -0.00102 -0.00022 -0.00124 -0.03297 D37 -3.13142 -0.00000 -0.00001 -0.00008 -0.00009 -3.13151 D38 -3.11646 0.00001 0.00027 0.00080 0.00107 -3.11538 D39 0.01348 0.00000 0.00010 0.00062 0.00072 0.01421 D40 -0.01408 -0.00000 -0.00067 0.00065 -0.00002 -0.01411 D41 3.11586 -0.00001 -0.00085 0.00047 -0.00038 3.11548 D42 -0.01547 -0.00000 -0.00000 -0.00026 -0.00026 -0.01573 D43 3.14026 0.00000 0.00022 -0.00005 0.00017 3.14043 D44 0.00485 0.00001 -0.00054 0.00106 0.00052 0.00537 D45 -3.13953 0.00000 0.00045 -0.00010 0.00035 -3.13918 D46 0.00595 -0.00001 0.00088 -0.00129 -0.00041 0.00554 D47 -3.13288 -0.00000 -0.00010 -0.00014 -0.00024 -3.13312 D48 1.13151 0.00002 -0.00033 0.00103 0.00069 1.13220 D49 -3.02415 0.00004 -0.00013 0.00167 0.00153 -3.02262 D50 -1.01738 0.00003 -0.00093 0.00212 0.00119 -1.01619 D51 -0.99250 -0.00003 0.00022 -0.00078 -0.00056 -0.99306 D52 1.13502 -0.00001 0.00043 -0.00014 0.00028 1.13530 D53 -3.14139 -0.00002 -0.00037 0.00031 -0.00006 -3.14145 D54 -3.05023 -0.00000 0.00019 -0.00034 -0.00015 -3.05038 D55 -0.92271 0.00002 0.00039 0.00030 0.00069 -0.92202 D56 1.08407 0.00001 -0.00040 0.00075 0.00035 1.08442 D57 3.09541 0.00002 -0.00272 0.00190 -0.00082 3.09459 D58 -1.07200 0.00000 -0.00248 0.00136 -0.00112 -1.07312 D59 0.97149 0.00001 -0.00242 0.00149 -0.00094 0.97055 D60 0.99003 -0.00001 -0.00270 0.00100 -0.00170 0.98833 D61 3.10581 -0.00002 -0.00247 0.00047 -0.00200 3.10381 D62 -1.13389 -0.00001 -0.00241 0.00059 -0.00182 -1.13571 D63 -1.04369 0.00000 -0.00210 0.00074 -0.00136 -1.04505 D64 1.07208 -0.00001 -0.00187 0.00021 -0.00166 1.07043 D65 3.11557 0.00000 -0.00181 0.00033 -0.00148 3.11409 D66 3.09817 0.00000 -0.00058 -0.00033 -0.00091 3.09727 D67 -1.02147 0.00000 -0.00042 -0.00068 -0.00110 -1.02258 D68 1.04143 -0.00001 -0.00061 -0.00053 -0.00113 1.04030 D69 0.96336 -0.00000 -0.00068 -0.00008 -0.00076 0.96260 D70 3.12690 -0.00000 -0.00052 -0.00044 -0.00095 3.12594 D71 -1.09338 -0.00001 -0.00070 -0.00028 -0.00099 -1.09437 D72 -1.06127 0.00000 -0.00066 -0.00014 -0.00080 -1.06207 D73 1.10227 -0.00000 -0.00050 -0.00050 -0.00099 1.10127 D74 -3.11801 -0.00001 -0.00068 -0.00034 -0.00103 -3.11904 D75 1.11085 -0.00007 -0.00240 -0.00348 -0.00588 1.10497 D76 -1.05004 -0.00006 -0.00260 -0.00301 -0.00561 -1.05566 D77 -3.06998 -0.00005 -0.00250 -0.00306 -0.00556 -3.07554 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.017429 0.001800 NO RMS Displacement 0.004081 0.001200 NO Predicted change in Energy=-9.750755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.358914 -4.938756 0.236945 2 8 0 7.101003 -5.239432 1.359468 3 7 0 2.654084 -0.507454 1.965336 4 6 0 3.814998 -1.126970 1.714620 5 6 0 3.975374 -2.431608 1.208790 6 7 0 3.108796 -3.448734 0.834939 7 6 0 3.875835 -4.403704 0.464186 8 7 0 5.210690 -4.108954 0.540958 9 6 0 5.280135 -2.842403 1.031908 10 7 0 6.388266 -2.159213 1.296265 11 6 0 6.107358 -0.960425 1.759572 12 7 0 4.921361 -0.421996 1.973357 13 1 0 5.996253 -5.866427 -0.177612 14 1 0 2.768453 0.414751 2.325499 15 6 0 1.304573 -1.028090 1.844426 16 1 0 3.541136 -5.358749 0.111949 17 1 0 6.947663 -0.333954 1.999442 18 1 0 6.956290 -4.424454 -0.504538 19 1 0 7.517208 -4.443987 1.672197 20 6 0 0.489208 -0.326371 0.756831 21 6 0 1.027478 -0.543169 -0.657506 22 6 0 0.155894 0.114138 -1.721019 23 8 0 0.680304 -0.036381 -3.013717 24 1 0 1.360399 -2.085736 1.646023 25 1 0 0.807285 -0.902272 2.801625 26 1 0 -0.532819 -0.695177 0.823449 27 1 0 0.444018 0.739655 0.973882 28 1 0 2.032623 -0.143940 -0.743722 29 1 0 1.096154 -1.611307 -0.857108 30 1 0 -0.859593 -0.277522 -1.672038 31 1 0 0.095774 1.181831 -1.549793 32 1 0 0.699883 -0.956192 -3.238614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378826 0.000000 3 N 6.029058 6.521793 0.000000 4 C 4.815054 5.276012 1.339545 0.000000 5 C 3.593263 4.204300 2.453678 1.408426 0.000000 6 N 3.625057 4.406751 3.183660 2.581308 1.387541 7 C 2.550216 3.449881 4.350505 3.507745 2.110333 8 N 1.448936 2.349728 4.640677 3.495378 2.187577 9 C 2.488057 3.027970 3.635852 2.356996 1.379290 10 N 2.974706 3.162236 4.137642 2.803971 2.429794 11 C 4.267177 4.411045 3.488928 2.298841 2.648225 12 N 5.048050 5.323100 2.268901 1.337151 2.349041 13 H 1.078868 1.994044 6.669401 5.549853 4.219484 14 H 6.775951 7.188462 0.996624 1.960952 3.287165 15 C 6.589664 7.181169 1.451503 2.515723 3.083355 16 H 2.851647 3.774015 5.268489 4.533377 3.155912 17 H 4.965604 4.949424 4.297218 3.244007 3.722873 18 H 1.082202 2.039522 6.320771 5.066140 3.974014 19 H 1.909552 0.950663 6.263561 4.970992 4.099878 20 C 7.483170 8.259369 2.485953 3.552351 4.097517 21 C 6.967456 7.937933 3.086490 3.706490 3.967285 22 C 8.236675 9.294334 4.496281 5.170397 5.445460 23 O 8.175983 9.349966 5.376679 5.776924 5.867211 24 H 5.925402 6.556100 2.065564 2.636095 2.673742 25 H 7.327440 7.778282 2.065412 3.205996 3.861707 26 H 8.114674 8.900158 3.390500 4.459164 4.846389 27 H 8.232462 8.956205 2.724455 3.923836 4.752112 28 H 6.532134 7.488386 2.803096 3.191653 3.580504 29 H 6.321829 7.357630 3.407613 3.773656 3.637408 30 H 8.802169 9.858077 5.062538 5.834622 6.026290 31 H 8.937614 9.938292 4.664200 5.460730 5.976455 32 H 7.743705 8.970109 5.576859 5.853856 5.717088 6 7 8 9 10 6 N 0.000000 7 C 1.279756 0.000000 8 N 2.222673 1.369164 0.000000 9 C 2.262996 2.175323 1.360149 0.000000 10 N 3.553958 3.470217 2.399721 1.328377 0.000000 11 C 4.004748 4.302777 3.493174 2.180741 1.315545 12 N 3.707093 4.384601 3.965998 2.621720 2.372381 13 H 3.899732 2.654739 2.054791 3.334740 4.008669 14 H 4.155011 5.282830 5.441784 4.311725 4.559349 15 C 3.183363 4.462199 5.142811 4.444886 5.236780 16 H 2.087532 1.071543 2.129189 3.194126 4.443623 17 H 5.078861 5.325036 4.403961 3.163714 2.034442 18 H 4.189205 3.229251 2.059059 2.770027 2.949044 19 H 4.596262 3.836732 2.590747 2.824807 2.576048 20 C 4.076456 5.308440 6.053671 5.418401 6.200741 21 C 3.873188 4.926973 5.625868 5.121102 5.930166 22 C 5.286455 6.246918 6.964338 6.525150 7.287976 23 O 5.688047 6.432786 7.053082 6.737899 7.460777 24 H 2.360617 3.618996 4.487685 4.039061 5.040553 25 H 3.955917 5.209573 5.897745 5.186752 5.915519 26 H 4.565475 5.772215 6.687418 6.200360 7.090019 27 H 4.966181 6.204136 6.813046 6.018516 6.621288 28 H 3.817327 4.796047 5.241359 4.580491 5.214835 29 H 3.207786 4.155710 5.012209 4.752860 5.739658 30 H 5.664771 6.634238 7.511695 7.182354 8.055002 31 H 6.017257 7.038691 7.650229 7.052463 7.671902 32 H 5.348782 5.973503 6.676261 6.540173 7.373608 11 12 13 14 15 11 C 0.000000 12 N 1.319923 0.000000 13 H 5.275783 5.951798 0.000000 14 H 3.655087 2.336485 7.492493 0.000000 15 C 4.804011 3.669487 7.036335 2.110964 0.000000 16 H 5.352141 5.453567 2.523723 6.231384 5.172843 17 H 1.075228 2.028381 6.021048 4.258246 5.687734 18 H 4.224498 5.128408 1.762906 6.997499 6.999631 19 H 3.759058 4.796408 2.785397 6.825306 7.091886 20 C 5.742048 4.597071 7.867208 2.864426 1.529736 21 C 5.641058 4.700898 7.297677 3.584260 2.563512 22 C 6.977758 6.053555 8.500533 4.825986 3.916190 23 O 7.286361 6.557908 8.384047 5.750748 4.997475 24 H 4.879839 3.944063 6.253832 2.949023 1.077541 25 H 5.401854 4.224017 7.774579 2.409860 1.085981 26 H 6.711082 5.580770 8.388846 3.792952 2.128199 27 H 5.964981 4.732334 8.705951 2.708400 2.150192 28 H 4.851452 3.975505 6.984104 3.205261 2.830245 29 H 5.690591 4.904916 6.525238 4.126801 2.771618 30 H 7.796198 6.835877 8.970607 5.442634 4.196724 31 H 7.188900 6.186366 9.293894 4.769644 4.226780 32 H 7.363604 6.728364 7.844213 6.092439 5.119387 16 17 18 19 20 16 H 0.000000 17 H 6.357328 0.000000 18 H 3.593917 4.796060 0.000000 19 H 4.368101 4.162192 2.247929 0.000000 20 C 5.920724 6.576912 7.759413 8.196672 0.000000 21 C 5.486378 6.492436 7.087918 7.922151 1.528753 22 C 6.691198 7.756980 8.265835 9.299428 2.538679 23 O 6.803069 8.031195 8.058484 9.387653 3.786509 24 H 4.221566 5.866103 6.434945 6.593052 2.155226 25 H 5.879498 6.218579 7.819639 7.670881 2.148026 26 H 6.233157 7.580966 8.470998 8.920587 1.088574 27 H 6.893882 6.670967 8.441768 8.797034 1.088836 28 H 5.495636 5.631933 6.528592 7.376160 2.160340 29 H 4.578246 6.635636 6.509939 7.459986 2.150406 30 H 6.954703 8.627641 8.924580 9.935499 2.778679 31 H 7.577011 7.864035 8.921304 9.854376 2.783878 32 H 6.219446 8.176745 7.658110 9.097071 4.050265 21 22 23 24 25 21 C 0.000000 22 C 1.524064 0.000000 23 O 2.434973 1.403114 0.000000 24 H 2.792238 4.198482 5.135714 0.000000 25 H 3.484684 4.680994 5.880824 1.744115 0.000000 26 H 2.156585 2.757469 4.077931 2.488886 2.398321 27 H 2.155804 2.781507 4.069276 3.045383 2.483652 28 H 1.084957 2.131625 2.644468 3.151719 3.827010 29 H 1.088796 2.146530 2.702644 2.561362 3.737981 30 H 2.158908 1.089501 2.056583 4.382640 4.814816 31 H 2.154037 1.083005 1.992182 4.742310 4.876942 32 H 2.634393 1.935103 0.947109 5.056860 6.041434 26 27 28 29 30 26 H 0.000000 27 H 1.742292 0.000000 28 H 3.056366 2.500914 0.000000 29 H 2.513388 3.050382 1.744419 0.000000 30 H 2.551210 3.120088 3.040482 2.503605 0.000000 31 H 3.090399 2.585678 2.481693 3.046669 1.748537 32 H 4.253004 4.548240 2.942862 2.501555 2.312297 31 32 31 H 0.000000 32 H 2.790736 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.701631 -1.645886 -0.221636 2 8 0 4.756623 -0.865743 0.202073 3 7 0 -1.185568 1.799564 0.548888 4 6 0 0.008083 1.429744 0.066384 5 6 0 0.705681 0.245952 0.375671 6 7 0 0.464120 -0.844648 1.198780 7 6 0 1.492778 -1.591665 1.051798 8 7 0 2.418717 -1.099175 0.171627 9 6 0 1.921027 0.091513 -0.257989 10 7 0 2.506417 0.930982 -1.104864 11 6 0 1.758504 1.992985 -1.313273 12 7 0 0.578784 2.278671 -0.794776 13 1 0 3.802748 -2.616460 0.238491 14 1 0 -1.496336 2.680309 0.201078 15 6 0 -2.012929 1.126640 1.533524 16 1 0 1.647682 -2.528219 1.548866 17 1 0 2.154373 2.728428 -1.990421 18 1 0 3.701576 -1.758097 -1.298004 19 1 0 4.742410 -0.045925 -0.279026 20 6 0 -3.333770 0.616176 0.954821 21 6 0 -3.165998 -0.476920 -0.100679 22 6 0 -4.501228 -1.008302 -0.608190 23 8 0 -4.347761 -1.970855 -1.617482 24 1 0 -1.449893 0.310918 1.956233 25 1 0 -2.221253 1.828481 2.335631 26 1 0 -3.931773 0.240709 1.783321 27 1 0 -3.887859 1.453123 0.532839 28 1 0 -2.603152 -0.099655 -0.948033 29 1 0 -2.587364 -1.297892 0.319632 30 1 0 -5.086385 -1.410354 0.218222 31 1 0 -5.080396 -0.207170 -1.050516 32 1 0 -3.895228 -2.724606 -1.265221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7790992 0.2449864 0.2184019 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1222.2137011890 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.53D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000969 0.000210 -0.000143 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -809.388344931 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0013 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 0.000024144 0.000062061 0.000021117 2 8 -0.000020758 -0.000034003 -0.000012689 3 7 -0.000023716 -0.000032407 0.000006128 4 6 0.000013071 -0.000081858 -0.000004877 5 6 -0.000026447 0.000044080 -0.000021961 6 7 -0.000016928 0.000004941 0.000032315 7 6 -0.000063471 0.000028375 0.000006315 8 7 0.000030223 0.000012133 0.000001641 9 6 0.000003198 -0.000052982 0.000020597 10 7 0.000006444 -0.000009016 -0.000019207 11 6 0.000053875 -0.000001004 0.000015420 12 7 -0.000057849 0.000049267 -0.000012809 13 1 0.000008933 0.000000146 0.000017676 14 1 -0.000011324 0.000008839 -0.000013064 15 6 -0.000025852 0.000062720 0.000046882 16 1 0.000005402 0.000004917 -0.000001772 17 1 0.000012435 -0.000001216 0.000003645 18 1 0.000018110 -0.000017601 -0.000006036 19 1 -0.000009835 0.000005452 -0.000027075 20 6 -0.000007229 0.000036396 0.000005968 21 6 -0.000012681 -0.000012698 -0.000020209 22 6 -0.000001693 -0.000022762 -0.000007667 23 8 -0.000075172 0.000027087 -0.000033219 24 1 0.000049718 -0.000047664 -0.000017236 25 1 0.000019956 -0.000027952 -0.000010690 26 1 0.000029549 -0.000005370 -0.000004020 27 1 -0.000006814 0.000004260 -0.000003265 28 1 0.000009141 -0.000005128 0.000009491 29 1 -0.000002288 0.000010960 -0.000004286 30 1 -0.000019007 0.000018114 0.000001522 31 1 0.000031382 -0.000008914 0.000011878 32 1 0.000065482 -0.000019173 0.000019487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081858 RMS 0.000027490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104992 RMS 0.000022870 Search for a local minimum. Step number 38 out of a maximum of 176 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 34 35 36 37 38 DE= -1.11D-06 DEPred=-9.75D-07 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 2.1213D+00 5.5373D-02 Trust test= 1.14D+00 RLast= 1.85D-02 DXMaxT set to 1.26D+00 ITU= 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00161 0.00243 0.00313 0.00344 Eigenvalues --- 0.00497 0.00564 0.00731 0.00885 0.01720 Eigenvalues --- 0.01851 0.02138 0.02204 0.02314 0.02530 Eigenvalues --- 0.02817 0.03469 0.03555 0.03738 0.04566 Eigenvalues --- 0.04748 0.04753 0.04889 0.05419 0.05713 Eigenvalues --- 0.06009 0.07049 0.07358 0.08074 0.08288 Eigenvalues --- 0.08532 0.09761 0.11770 0.12125 0.12258 Eigenvalues --- 0.12367 0.13355 0.14035 0.14401 0.16076 Eigenvalues --- 0.16240 0.16524 0.16951 0.18119 0.19729 Eigenvalues --- 0.21356 0.21891 0.22123 0.22316 0.22383 Eigenvalues --- 0.23751 0.24294 0.25825 0.26615 0.27367 Eigenvalues --- 0.27729 0.28485 0.29138 0.29517 0.30430 Eigenvalues --- 0.33668 0.33729 0.33771 0.33831 0.33870 Eigenvalues --- 0.33956 0.34013 0.34052 0.34162 0.35525 Eigenvalues --- 0.35838 0.38056 0.38371 0.38603 0.39327 Eigenvalues --- 0.39558 0.40867 0.41597 0.43085 0.46340 Eigenvalues --- 0.48455 0.49874 0.49936 0.51006 0.52782 Eigenvalues --- 0.60322 0.64691 0.66064 0.71634 0.90088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 RFO step: Lambda=-1.18102449D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65438 0.87734 -0.36197 -0.16975 Iteration 1 RMS(Cart)= 0.00290697 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60560 -0.00004 -0.00055 0.00054 -0.00001 2.60559 R2 2.73809 0.00001 0.00049 -0.00043 0.00006 2.73815 R3 2.03876 -0.00001 -0.00012 0.00011 -0.00001 2.03875 R4 2.04506 0.00001 -0.00002 0.00004 0.00001 2.04508 R5 1.79649 -0.00001 -0.00001 0.00001 -0.00000 1.79649 R6 2.53137 -0.00003 -0.00005 0.00017 0.00012 2.53150 R7 1.88335 0.00000 0.00002 0.00000 0.00002 1.88337 R8 2.74294 -0.00005 -0.00023 0.00017 -0.00007 2.74288 R9 2.66154 -0.00009 0.00026 -0.00028 -0.00002 2.66152 R10 2.52685 0.00001 -0.00086 0.00080 -0.00007 2.52678 R11 2.62207 -0.00002 -0.00022 0.00022 -0.00001 2.62206 R12 2.60648 0.00000 0.00009 0.00001 0.00010 2.60658 R13 2.41839 -0.00002 0.00027 -0.00026 0.00000 2.41839 R14 2.58735 0.00005 -0.00071 0.00071 -0.00000 2.58734 R15 2.02492 -0.00001 0.00003 -0.00003 0.00000 2.02493 R16 2.57031 -0.00003 0.00020 -0.00019 0.00000 2.57031 R17 2.51027 0.00002 0.00010 -0.00012 -0.00002 2.51025 R18 2.48602 0.00003 -0.00060 0.00057 -0.00003 2.48599 R19 2.49429 0.00007 0.00046 -0.00042 0.00004 2.49434 R20 2.03189 0.00001 -0.00001 0.00000 -0.00001 2.03188 R21 2.89078 0.00002 -0.00018 0.00014 -0.00004 2.89074 R22 2.03626 0.00005 -0.00013 0.00016 0.00002 2.03628 R23 2.05221 -0.00002 0.00035 -0.00032 0.00003 2.05223 R24 2.88893 0.00002 -0.00043 0.00039 -0.00004 2.88889 R25 2.05711 -0.00003 0.00002 -0.00002 0.00000 2.05711 R26 2.05760 0.00000 0.00019 -0.00015 0.00004 2.05764 R27 2.88006 0.00000 -0.00006 0.00009 0.00003 2.88009 R28 2.05027 0.00001 -0.00004 0.00005 0.00000 2.05028 R29 2.05753 -0.00001 0.00019 -0.00012 0.00007 2.05760 R30 2.65150 0.00001 -0.00014 0.00010 -0.00004 2.65146 R31 2.05886 0.00001 0.00010 -0.00010 -0.00000 2.05886 R32 2.04658 -0.00001 0.00004 -0.00004 -0.00000 2.04658 R33 1.78978 0.00002 0.00004 -0.00002 0.00001 1.78979 A1 1.96121 0.00001 -0.00023 0.00020 -0.00003 1.96118 A2 1.88203 -0.00002 -0.00050 0.00042 -0.00008 1.88195 A3 1.94373 -0.00001 0.00033 -0.00029 0.00004 1.94376 A4 1.88249 -0.00000 -0.00011 0.00011 -0.00000 1.88249 A5 1.88497 0.00003 0.00013 -0.00005 0.00008 1.88505 A6 1.90807 -0.00000 0.00039 -0.00040 -0.00001 1.90806 A7 1.89756 -0.00005 -0.00042 0.00035 -0.00007 1.89749 A8 1.97810 0.00006 0.00008 -0.00001 0.00004 1.97813 A9 2.24500 -0.00010 0.00039 -0.00045 -0.00009 2.24491 A10 2.05861 0.00004 -0.00046 0.00056 0.00006 2.05868 A11 2.20720 -0.00010 -0.00014 0.00006 -0.00008 2.20712 A12 2.02308 0.00006 0.00003 0.00004 0.00007 2.02315 A13 2.05291 0.00004 0.00011 -0.00011 0.00001 2.05291 A14 2.35276 -0.00005 0.00023 -0.00021 0.00002 2.35278 A15 2.01491 0.00002 -0.00039 0.00037 -0.00002 2.01489 A16 1.91550 0.00004 0.00016 -0.00016 0.00000 1.91551 A17 1.82423 -0.00002 -0.00023 0.00021 -0.00002 1.82422 A18 1.99046 0.00001 0.00020 -0.00017 0.00003 1.99050 A19 2.18108 -0.00000 -0.00053 0.00048 -0.00005 2.18103 A20 2.11161 -0.00001 0.00033 -0.00031 0.00002 2.11163 A21 2.26211 0.00001 -0.00005 -0.00002 -0.00008 2.26203 A22 2.17555 0.00000 -0.00007 0.00014 0.00006 2.17562 A23 1.84469 -0.00001 0.00009 -0.00009 0.00000 1.84469 A24 1.84973 -0.00001 -0.00024 0.00021 -0.00003 1.84970 A25 2.22740 -0.00001 0.00018 -0.00019 -0.00001 2.22739 A26 2.20599 0.00002 0.00006 -0.00003 0.00004 2.20603 A27 1.93973 0.00000 0.00006 -0.00005 0.00002 1.93975 A28 2.24034 -0.00002 -0.00028 0.00024 -0.00004 2.24030 A29 2.02931 0.00000 0.00024 -0.00021 0.00003 2.02934 A30 2.01353 0.00002 0.00004 -0.00003 0.00001 2.01353 A31 2.09098 -0.00003 0.00031 -0.00027 0.00004 2.09102 A32 1.97169 -0.00000 -0.00086 0.00070 -0.00016 1.97153 A33 1.89572 -0.00004 -0.00097 0.00082 -0.00015 1.89557 A34 1.88679 0.00001 0.00162 -0.00133 0.00029 1.88708 A35 1.92512 0.00002 0.00084 -0.00081 0.00003 1.92515 A36 1.90650 0.00002 -0.00068 0.00069 0.00001 1.90652 A37 1.87521 -0.00000 0.00011 -0.00013 -0.00002 1.87519 A38 1.98781 0.00000 0.00078 -0.00067 0.00010 1.98792 A39 1.87707 -0.00001 -0.00058 0.00057 -0.00001 1.87706 A40 1.90658 0.00001 0.00015 -0.00014 0.00001 1.90659 A41 1.91680 -0.00001 -0.00009 0.00010 0.00000 1.91681 A42 1.91546 -0.00000 0.00013 -0.00015 -0.00002 1.91544 A43 1.85515 0.00000 -0.00048 0.00037 -0.00010 1.85504 A44 1.96391 0.00000 0.00000 -0.00004 -0.00004 1.96387 A45 1.92573 -0.00001 -0.00007 0.00008 0.00001 1.92575 A46 1.90809 0.00000 0.00010 -0.00008 0.00002 1.90811 A47 1.89195 0.00001 0.00038 -0.00033 0.00005 1.89200 A48 1.90842 -0.00001 -0.00038 0.00031 -0.00007 1.90835 A49 1.86292 -0.00000 -0.00004 0.00007 0.00003 1.86294 A50 1.96372 0.00001 -0.00006 0.00016 0.00011 1.96383 A51 1.92476 -0.00000 0.00022 -0.00026 -0.00005 1.92472 A52 1.92475 -0.00002 -0.00022 0.00014 -0.00007 1.92468 A53 1.92966 0.00000 0.00010 -0.00007 0.00003 1.92969 A54 1.84644 -0.00000 0.00011 -0.00015 -0.00004 1.84640 A55 1.87083 0.00001 -0.00018 0.00020 0.00002 1.87085 A56 1.90782 0.00001 0.00016 -0.00014 0.00002 1.90784 D1 -1.19256 -0.00002 0.00074 -0.00067 0.00007 -1.19249 D2 3.01831 -0.00001 0.00134 -0.00119 0.00015 3.01846 D3 0.92492 0.00002 0.00099 -0.00080 0.00019 0.92510 D4 -1.97591 0.00001 0.00016 0.00021 0.00037 -1.97554 D5 1.11530 0.00001 -0.00156 0.00150 -0.00006 1.11524 D6 0.09614 -0.00001 -0.00067 0.00091 0.00024 0.09638 D7 -3.09584 -0.00001 -0.00239 0.00221 -0.00018 -3.09603 D8 2.15651 -0.00000 -0.00019 0.00047 0.00028 2.15679 D9 -1.03547 -0.00000 -0.00192 0.00177 -0.00015 -1.03561 D10 3.13668 -0.00000 0.00035 -0.00003 0.00032 3.13700 D11 -0.00725 -0.00001 -0.00066 0.00077 0.00011 -0.00715 D12 0.05534 -0.00001 0.00217 -0.00201 0.00016 0.05550 D13 -3.08860 -0.00001 0.00115 -0.00121 -0.00005 -3.08865 D14 -1.99706 0.00000 -0.00203 -0.00094 -0.00296 -2.00002 D15 0.14467 0.00000 -0.00223 -0.00090 -0.00313 0.14154 D16 2.17429 -0.00002 -0.00175 -0.00133 -0.00308 2.17121 D17 1.20716 -0.00000 -0.00015 -0.00297 -0.00313 1.20403 D18 -2.93429 -0.00001 -0.00036 -0.00294 -0.00330 -2.93759 D19 -0.90467 -0.00002 0.00013 -0.00337 -0.00325 -0.90792 D20 -0.01032 -0.00001 -0.00107 0.00088 -0.00019 -0.01051 D21 3.13751 -0.00000 -0.00094 0.00093 -0.00001 3.13750 D22 3.13366 -0.00000 -0.00005 0.00007 0.00002 3.13368 D23 -0.00170 0.00000 0.00008 0.00012 0.00020 -0.00150 D24 3.13666 -0.00000 0.00019 -0.00022 -0.00003 3.13662 D25 -0.00706 -0.00001 -0.00073 0.00050 -0.00023 -0.00729 D26 -3.13185 -0.00000 0.00038 -0.00026 0.00012 -3.13173 D27 0.00376 -0.00001 0.00025 -0.00030 -0.00006 0.00370 D28 -3.13942 0.00001 0.00035 -0.00029 0.00006 -3.13935 D29 0.01437 -0.00000 0.00029 -0.00038 -0.00009 0.01429 D30 0.00688 0.00001 0.00045 -0.00025 0.00020 0.00708 D31 -3.12252 0.00000 0.00039 -0.00034 0.00005 -3.12247 D32 -0.01348 0.00001 -0.00089 0.00077 -0.00012 -0.01360 D33 3.13650 0.00001 0.00027 -0.00016 0.00011 3.13662 D34 3.11664 -0.00000 -0.00028 0.00016 -0.00012 3.11653 D35 0.01810 -0.00000 0.00119 -0.00095 0.00025 0.01835 D36 -0.03297 -0.00000 -0.00140 0.00106 -0.00034 -0.03331 D37 -3.13151 0.00000 0.00008 -0.00005 0.00002 -3.13149 D38 -3.11538 -0.00001 0.00045 -0.00037 0.00009 -3.11530 D39 0.01421 0.00000 0.00051 -0.00028 0.00023 0.01444 D40 -0.01411 -0.00001 -0.00093 0.00067 -0.00026 -0.01436 D41 3.11548 0.00000 -0.00087 0.00076 -0.00011 3.11537 D42 -0.01573 0.00000 0.00000 -0.00001 -0.00001 -0.01574 D43 3.14043 -0.00001 -0.00006 -0.00013 -0.00019 3.14024 D44 0.00537 -0.00001 -0.00077 0.00076 -0.00001 0.00536 D45 -3.13918 -0.00000 0.00045 -0.00038 0.00007 -3.13911 D46 0.00554 0.00001 0.00118 -0.00105 0.00013 0.00568 D47 -3.13312 0.00000 -0.00003 0.00008 0.00005 -3.13306 D48 1.13220 -0.00001 0.00060 0.00024 0.00084 1.13304 D49 -3.02262 -0.00002 0.00057 0.00034 0.00091 -3.02172 D50 -1.01619 -0.00002 -0.00023 0.00101 0.00079 -1.01540 D51 -0.99306 0.00002 0.00184 -0.00072 0.00111 -0.99194 D52 1.13530 0.00001 0.00181 -0.00062 0.00118 1.13649 D53 -3.14145 0.00002 0.00101 0.00005 0.00106 -3.14039 D54 -3.05038 0.00001 0.00162 -0.00050 0.00111 -3.04926 D55 -0.92202 -0.00000 0.00159 -0.00040 0.00118 -0.92084 D56 1.08442 -0.00000 0.00079 0.00027 0.00106 1.08548 D57 3.09459 -0.00001 -0.00249 0.00201 -0.00049 3.09411 D58 -1.07312 -0.00000 -0.00206 0.00162 -0.00044 -1.07355 D59 0.97055 -0.00001 -0.00209 0.00170 -0.00039 0.97017 D60 0.98833 0.00000 -0.00221 0.00166 -0.00055 0.98778 D61 3.10381 0.00001 -0.00177 0.00127 -0.00050 3.10330 D62 -1.13571 0.00000 -0.00180 0.00135 -0.00045 -1.13616 D63 -1.04505 -0.00000 -0.00165 0.00123 -0.00042 -1.04547 D64 1.07043 0.00001 -0.00121 0.00085 -0.00036 1.07006 D65 3.11409 0.00000 -0.00124 0.00093 -0.00032 3.11378 D66 3.09727 -0.00001 -0.00026 -0.00013 -0.00040 3.09687 D67 -1.02258 0.00000 -0.00001 -0.00031 -0.00032 -1.02290 D68 1.04030 -0.00000 -0.00023 -0.00014 -0.00037 1.03993 D69 0.96260 -0.00001 -0.00044 0.00002 -0.00043 0.96217 D70 3.12594 0.00001 -0.00019 -0.00016 -0.00035 3.12559 D71 -1.09437 0.00000 -0.00041 0.00001 -0.00039 -1.09476 D72 -1.06207 -0.00001 -0.00040 -0.00005 -0.00045 -1.06252 D73 1.10127 0.00001 -0.00015 -0.00022 -0.00037 1.10090 D74 -3.11904 0.00000 -0.00036 -0.00005 -0.00042 -3.11946 D75 1.10497 -0.00003 -0.00069 -0.00234 -0.00302 1.10194 D76 -1.05566 -0.00004 -0.00101 -0.00205 -0.00306 -1.05872 D77 -3.07554 -0.00005 -0.00091 -0.00217 -0.00308 -3.07862 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010548 0.001800 NO RMS Displacement 0.002907 0.001200 NO Predicted change in Energy=-4.351917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.360807 -4.940424 0.239665 2 8 0 7.102485 -5.240042 1.362734 3 7 0 2.654459 -0.508307 1.963015 4 6 0 3.815682 -1.127768 1.713248 5 6 0 3.976467 -2.432802 1.208606 6 7 0 3.110224 -3.450489 0.835519 7 6 0 3.877598 -4.405625 0.465879 8 7 0 5.212365 -4.110454 0.542555 9 6 0 5.281420 -2.843494 1.032507 10 7 0 6.389304 -2.159807 1.296556 11 6 0 6.108006 -0.960647 1.758622 12 7 0 4.921790 -0.422287 1.971505 13 1 0 5.998380 -5.868530 -0.174111 14 1 0 2.768420 0.414360 2.322157 15 6 0 1.305215 -1.029560 1.842194 16 1 0 3.543171 -5.361042 0.114389 17 1 0 6.948083 -0.333725 1.998093 18 1 0 6.958419 -4.426805 -0.502110 19 1 0 7.518409 -4.444236 1.674919 20 6 0 0.488807 -0.326309 0.756402 21 6 0 1.025492 -0.541131 -0.658816 22 6 0 0.152367 0.117194 -1.720454 23 8 0 0.675418 -0.030965 -3.013953 24 1 0 1.361716 -2.086792 1.641722 25 1 0 0.808329 -0.905973 2.799908 26 1 0 -0.533196 -0.695081 0.823612 27 1 0 0.443870 0.739436 0.974972 28 1 0 2.030404 -0.141458 -0.745711 29 1 0 1.094255 -1.609026 -0.859894 30 1 0 -0.862816 -0.275185 -1.670923 31 1 0 0.091789 1.184585 -1.547523 32 1 0 0.697861 -0.950610 -3.239285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378819 0.000000 3 N 6.029147 6.521855 0.000000 4 C 4.815128 5.276053 1.339610 0.000000 5 C 3.593340 4.204324 2.453674 1.408414 0.000000 6 N 3.625085 4.406655 3.183615 2.581301 1.387537 7 C 2.550198 3.449710 4.350468 3.507722 2.110320 8 N 1.448969 2.349727 4.640696 3.495378 2.187599 9 C 2.488130 3.027998 3.635914 2.357014 1.379342 10 N 2.974838 3.162413 4.137716 2.803973 2.429824 11 C 4.267290 4.411229 3.489037 2.298855 2.648248 12 N 5.048129 5.323232 2.268979 1.337114 2.349004 13 H 1.078862 1.993975 6.669415 5.549875 4.219510 14 H 6.776114 7.188662 0.996636 1.961042 3.287202 15 C 6.589535 7.180974 1.451469 2.515694 3.083197 16 H 2.851611 3.773821 5.268422 4.533346 3.155891 17 H 4.965747 4.949694 4.297316 3.244006 3.722891 18 H 1.082208 2.039548 6.321040 5.066384 3.974247 19 H 1.909503 0.950662 6.263590 4.970978 4.099838 20 C 7.485817 8.261546 2.485776 3.553306 4.099460 21 C 6.973279 7.943316 3.086844 3.708907 3.971641 22 C 8.244167 9.301085 4.496628 5.173018 5.450286 23 O 8.186114 9.359331 5.377236 5.780196 5.873309 24 H 5.924516 6.555703 2.065437 2.635677 2.672870 25 H 7.325412 7.775990 2.065605 3.205339 3.860122 26 H 8.117340 8.902301 3.390319 4.459979 4.848191 27 H 8.234782 8.957772 2.723930 3.924362 4.753622 28 H 6.538610 7.494472 2.803786 3.194762 3.585634 29 H 6.328018 7.363640 3.408025 3.776088 3.642039 30 H 8.808832 9.864021 5.062714 5.836768 6.030395 31 H 8.944851 9.944611 4.664444 5.463239 5.981008 32 H 7.751817 8.977584 5.575646 5.854893 5.721004 6 7 8 9 10 6 N 0.000000 7 C 1.279758 0.000000 8 N 2.222696 1.369163 0.000000 9 C 2.263038 2.175325 1.360151 0.000000 10 N 3.553981 3.470214 2.399735 1.328366 0.000000 11 C 4.004764 4.302764 3.493176 2.180734 1.315530 12 N 3.707054 4.384544 3.965969 2.621697 2.372368 13 H 3.899707 2.654693 2.054813 3.334786 4.008778 14 H 4.154994 5.282830 5.441855 4.311841 4.559495 15 C 3.183135 4.461974 5.142645 4.444790 5.236711 16 H 2.087507 1.071545 2.129203 3.194136 4.443636 17 H 5.078875 5.325029 4.403975 3.163710 2.034445 18 H 4.189397 3.229382 2.059152 2.770243 2.949300 19 H 4.596110 3.836505 2.590656 2.824746 2.576170 20 C 4.079042 5.311226 6.056194 5.420479 6.202366 21 C 3.878596 4.932926 5.631453 5.125853 5.934144 22 C 5.292474 6.254062 6.971212 6.530823 7.292905 23 O 5.695600 6.442115 7.062215 6.745325 7.467326 24 H 2.359430 3.617907 4.486744 4.038294 5.039951 25 H 3.953746 5.207271 5.895751 5.185195 5.914343 26 H 4.568033 5.775051 6.689936 6.202345 7.091552 27 H 4.968337 6.206555 6.815201 6.020182 6.622478 28 H 3.823086 4.802416 5.247612 4.586083 5.219635 29 H 3.213961 4.162408 5.018251 4.757883 5.743795 30 H 5.670084 6.640631 7.517752 7.187238 8.059217 31 H 6.022770 7.045324 7.656773 7.057921 7.676747 32 H 5.354710 5.981313 6.683388 6.545245 7.377570 11 12 13 14 15 11 C 0.000000 12 N 1.319946 0.000000 13 H 5.275868 5.951829 0.000000 14 H 3.655276 2.336651 7.492575 0.000000 15 C 4.804012 3.669485 7.036114 2.110980 0.000000 16 H 5.352136 5.453510 2.523653 6.231352 5.172571 17 H 1.075225 2.028402 6.021168 4.258431 5.687746 18 H 4.224732 5.128625 1.762903 6.997817 6.999696 19 H 3.759207 4.796506 2.785321 6.825486 7.091670 20 C 5.743015 4.597502 7.870035 2.863008 1.529715 21 C 5.643752 4.702536 7.303816 3.582870 2.563564 22 C 6.981070 6.055493 8.508580 4.824390 3.916193 23 O 7.290733 6.560458 8.394986 5.749177 4.997599 24 H 4.879461 3.943788 6.252794 2.949164 1.077553 25 H 5.401282 4.223833 7.772283 2.411117 1.085995 26 H 6.711954 5.581124 8.391752 3.791723 2.128178 27 H 5.965470 4.732278 8.708512 2.706310 2.150195 28 H 4.854852 3.977718 6.990773 3.203968 2.830526 29 H 5.693393 4.906649 6.531777 4.125817 2.771564 30 H 7.798974 6.837441 8.977859 5.441143 4.196598 31 H 7.192182 6.188256 9.301640 4.767811 4.226704 32 H 7.365381 6.728524 7.853453 6.089334 5.118256 16 17 18 19 20 16 H 0.000000 17 H 6.357334 0.000000 18 H 3.593993 4.796293 0.000000 19 H 4.367872 4.162453 2.247966 0.000000 20 C 5.923669 6.577545 7.762332 8.198555 0.000000 21 C 5.492549 6.494557 7.093845 7.927075 1.528732 22 C 6.698901 7.759683 8.273731 9.305578 2.538642 23 O 6.813241 8.034837 8.069007 9.396224 3.786506 24 H 4.220450 5.865812 6.433875 6.592686 2.155240 25 H 5.876990 6.218276 7.818132 7.668773 2.148027 26 H 6.236262 7.581525 8.473936 8.922401 1.088577 27 H 6.896529 6.671076 8.444594 8.798267 1.088855 28 H 5.502026 5.634625 6.535202 7.381839 2.160332 29 H 4.585199 6.637906 6.515850 7.465485 2.150429 30 H 6.961753 8.629905 8.931617 9.940854 2.778742 31 H 7.584143 7.866730 8.929232 9.860145 2.783613 32 H 6.228550 8.177772 7.666201 9.103555 4.049564 21 22 23 24 25 21 C 0.000000 22 C 1.524079 0.000000 23 O 2.435055 1.403094 0.000000 24 H 2.791879 4.198132 5.135439 0.000000 25 H 3.484687 4.680901 5.880840 1.744124 0.000000 26 H 2.156572 2.757183 4.077830 2.489349 2.397897 27 H 2.155783 2.781633 4.069233 3.045417 2.484068 28 H 1.084960 2.131678 2.644451 3.151397 3.827449 29 H 1.088834 2.146521 2.702900 2.560836 3.737672 30 H 2.158888 1.089501 2.056584 4.382246 4.814452 31 H 2.153996 1.083004 1.992134 4.741931 4.876887 32 H 2.633218 1.935101 0.947114 5.055279 6.040368 26 27 28 29 30 26 H 0.000000 27 H 1.742241 0.000000 28 H 3.056357 2.500763 0.000000 29 H 2.513580 3.050411 1.744468 0.000000 30 H 2.551013 3.120520 3.040498 2.503403 0.000000 31 H 3.089665 2.585556 2.481839 3.046643 1.748551 32 H 4.252991 4.547607 2.940801 2.500428 2.313368 31 32 31 H 0.000000 32 H 2.790777 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.704309 -1.644758 -0.223701 2 8 0 4.758794 -0.864334 0.200730 3 7 0 -1.185178 1.796751 0.550608 4 6 0 0.008733 1.428244 0.067560 5 6 0 0.707137 0.244637 0.375672 6 7 0 0.466487 -0.846805 1.197926 7 6 0 1.495652 -1.592968 1.050137 8 7 0 2.421035 -1.099195 0.170102 9 6 0 1.922556 0.091604 -0.258300 10 7 0 2.507222 0.932217 -1.104521 11 6 0 1.758535 1.993850 -1.311939 12 7 0 0.578648 2.278214 -0.793034 13 1 0 3.806086 -2.615638 0.235621 14 1 0 -1.496796 2.677480 0.203486 15 6 0 -2.011724 1.122285 1.534823 16 1 0 1.651219 -2.529866 1.546353 17 1 0 2.153740 2.730133 -1.988555 18 1 0 3.704355 -1.756084 -1.300167 19 1 0 4.743962 -0.044071 -0.279590 20 6 0 -3.334004 0.614931 0.956727 21 6 0 -3.169301 -0.476397 -0.101052 22 6 0 -4.506049 -1.005135 -0.607370 23 8 0 -4.355624 -1.965636 -1.619044 24 1 0 -1.448893 0.304754 1.954327 25 1 0 -2.218020 1.822063 2.339272 26 1 0 -3.931618 0.238858 1.785236 27 1 0 -3.887365 1.453533 0.537033 28 1 0 -2.607299 -0.098291 -0.948594 29 1 0 -2.591091 -1.298955 0.316835 30 1 0 -5.090201 -1.408255 0.219233 31 1 0 -5.085007 -0.202324 -1.046916 32 1 0 -3.900993 -2.719622 -1.269986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7799577 0.2446204 0.2181858 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1222.0508265679 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.53D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000646 -0.000173 0.000074 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -809.388345328 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0013 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 0.000003698 0.000053933 0.000032671 2 8 -0.000010248 -0.000016675 -0.000011767 3 7 0.000051345 -0.000035100 -0.000017639 4 6 -0.000056636 -0.000059906 -0.000023751 5 6 0.000025466 0.000016420 -0.000005725 6 7 0.000002352 0.000002047 0.000035346 7 6 -0.000076967 0.000032547 -0.000028832 8 7 0.000044493 -0.000011940 0.000017829 9 6 -0.000053000 -0.000034782 -0.000006380 10 7 0.000021132 -0.000018842 -0.000022512 11 6 0.000020790 0.000013615 0.000011303 12 7 -0.000027978 0.000063364 0.000011300 13 1 0.000001705 0.000002302 0.000007719 14 1 -0.000011876 -0.000003345 -0.000002675 15 6 -0.000029413 0.000034529 0.000044654 16 1 0.000011033 0.000002980 0.000002687 17 1 0.000013695 -0.000001405 0.000006308 18 1 0.000010173 -0.000010213 0.000001921 19 1 -0.000002263 0.000001078 -0.000018693 20 6 -0.000037463 0.000048690 0.000024178 21 6 0.000000966 -0.000022567 -0.000036322 22 6 -0.000000948 -0.000010379 0.000003963 23 8 -0.000051873 0.000016897 -0.000025581 24 1 0.000030990 -0.000031029 -0.000010180 25 1 0.000024193 -0.000017944 -0.000009890 26 1 0.000034883 -0.000011032 -0.000009062 27 1 -0.000005345 -0.000005544 -0.000006335 28 1 0.000012010 -0.000006727 0.000010775 29 1 -0.000000085 0.000020069 0.000004970 30 1 -0.000017415 0.000013688 -0.000000858 31 1 0.000024568 -0.000007898 0.000008161 32 1 0.000048018 -0.000016830 0.000012416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076967 RMS 0.000025812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080621 RMS 0.000019883 Search for a local minimum. Step number 39 out of a maximum of 176 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 34 35 36 37 38 39 DE= -3.97D-07 DEPred=-4.35D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 1.01D-02 DXMaxT set to 1.26D+00 ITU= 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00168 0.00257 0.00312 0.00344 Eigenvalues --- 0.00385 0.00522 0.00692 0.00879 0.01732 Eigenvalues --- 0.01880 0.02143 0.02205 0.02315 0.02595 Eigenvalues --- 0.02825 0.03469 0.03562 0.03859 0.04558 Eigenvalues --- 0.04742 0.04816 0.04906 0.05429 0.05714 Eigenvalues --- 0.06017 0.07041 0.07312 0.08084 0.08313 Eigenvalues --- 0.08536 0.09731 0.11764 0.12112 0.12271 Eigenvalues --- 0.12374 0.13328 0.14050 0.14400 0.16076 Eigenvalues --- 0.16276 0.16552 0.16937 0.18103 0.19747 Eigenvalues --- 0.21348 0.21927 0.22109 0.22340 0.23242 Eigenvalues --- 0.23751 0.24262 0.25923 0.26516 0.27498 Eigenvalues --- 0.27844 0.28522 0.29170 0.29598 0.30357 Eigenvalues --- 0.33671 0.33727 0.33772 0.33839 0.33868 Eigenvalues --- 0.33978 0.34023 0.34129 0.34170 0.35469 Eigenvalues --- 0.36346 0.38019 0.38384 0.38769 0.39397 Eigenvalues --- 0.39668 0.40893 0.41603 0.42952 0.46123 Eigenvalues --- 0.48457 0.49870 0.49972 0.51016 0.52755 Eigenvalues --- 0.58723 0.64735 0.66389 0.71729 0.89831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 RFO step: Lambda=-7.66597562D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48450 -0.04861 -0.40658 -0.00422 -0.02510 Iteration 1 RMS(Cart)= 0.00185058 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60559 -0.00003 0.00005 -0.00008 -0.00003 2.60556 R2 2.73815 -0.00002 0.00009 -0.00007 0.00002 2.73818 R3 2.03875 -0.00001 0.00001 -0.00001 -0.00001 2.03875 R4 2.04508 -0.00000 0.00000 0.00001 0.00001 2.04509 R5 1.79649 -0.00001 0.00001 -0.00001 0.00000 1.79650 R6 2.53150 -0.00008 0.00023 -0.00020 0.00004 2.53153 R7 1.88337 -0.00001 0.00003 -0.00002 0.00001 1.88338 R8 2.74288 -0.00003 -0.00001 -0.00008 -0.00009 2.74278 R9 2.66152 -0.00007 0.00011 -0.00021 -0.00010 2.66142 R10 2.52678 0.00003 -0.00013 0.00017 0.00004 2.52682 R11 2.62206 -0.00002 0.00002 -0.00003 -0.00000 2.62206 R12 2.60658 -0.00004 0.00020 -0.00012 0.00008 2.60666 R13 2.41839 -0.00003 0.00001 -0.00004 -0.00003 2.41836 R14 2.58734 0.00005 -0.00007 0.00015 0.00008 2.58742 R15 2.02493 -0.00001 0.00002 -0.00003 -0.00001 2.02492 R16 2.57031 -0.00003 0.00002 -0.00007 -0.00004 2.57027 R17 2.51025 0.00002 -0.00006 0.00004 -0.00002 2.51023 R18 2.48599 0.00005 -0.00010 0.00017 0.00007 2.48606 R19 2.49434 0.00005 -0.00005 0.00012 0.00007 2.49441 R20 2.03188 0.00001 -0.00002 0.00003 0.00001 2.03189 R21 2.89074 0.00001 -0.00006 0.00011 0.00005 2.89079 R22 2.03628 0.00003 -0.00004 0.00010 0.00006 2.03634 R23 2.05223 -0.00002 0.00002 -0.00008 -0.00005 2.05218 R24 2.88889 0.00003 -0.00011 0.00015 0.00004 2.88893 R25 2.05711 -0.00003 0.00008 -0.00012 -0.00005 2.05706 R26 2.05764 -0.00001 0.00003 -0.00002 0.00001 2.05765 R27 2.88009 -0.00000 0.00004 -0.00001 0.00003 2.88012 R28 2.05028 0.00001 0.00001 0.00002 0.00003 2.05031 R29 2.05760 -0.00002 0.00008 -0.00008 -0.00000 2.05759 R30 2.65146 0.00001 -0.00008 0.00006 -0.00002 2.65145 R31 2.05886 0.00001 -0.00002 0.00004 0.00002 2.05888 R32 2.04658 -0.00001 0.00001 -0.00003 -0.00002 2.04656 R33 1.78979 0.00001 -0.00001 0.00004 0.00003 1.78982 A1 1.96118 0.00002 -0.00008 0.00010 0.00001 1.96120 A2 1.88195 -0.00001 0.00005 -0.00011 -0.00006 1.88189 A3 1.94376 -0.00001 0.00008 -0.00009 -0.00001 1.94375 A4 1.88249 -0.00001 0.00010 -0.00014 -0.00004 1.88245 A5 1.88505 0.00001 -0.00013 0.00026 0.00013 1.88518 A6 1.90806 0.00000 -0.00001 -0.00003 -0.00004 1.90803 A7 1.89749 -0.00003 0.00009 -0.00021 -0.00012 1.89737 A8 1.97813 0.00005 -0.00012 0.00024 0.00012 1.97825 A9 2.24491 -0.00007 0.00022 -0.00029 -0.00007 2.24483 A10 2.05868 0.00002 0.00006 0.00004 0.00010 2.05878 A11 2.20712 -0.00007 0.00013 -0.00012 0.00000 2.20712 A12 2.02315 0.00003 -0.00006 0.00002 -0.00005 2.02311 A13 2.05291 0.00004 -0.00006 0.00011 0.00004 2.05296 A14 2.35278 -0.00005 0.00016 -0.00016 -0.00000 2.35277 A15 2.01489 0.00002 -0.00008 0.00009 0.00002 2.01491 A16 1.91551 0.00003 -0.00009 0.00007 -0.00002 1.91549 A17 1.82422 -0.00001 0.00004 -0.00002 0.00001 1.82423 A18 1.99050 -0.00000 0.00003 -0.00003 0.00001 1.99050 A19 2.18103 0.00001 -0.00005 0.00007 0.00002 2.18105 A20 2.11163 -0.00001 0.00001 -0.00004 -0.00003 2.11160 A21 2.26203 0.00002 -0.00014 0.00014 -0.00001 2.26202 A22 2.17562 -0.00001 0.00012 -0.00010 0.00002 2.17563 A23 1.84469 -0.00001 0.00001 -0.00002 -0.00001 1.84468 A24 1.84970 -0.00000 -0.00000 0.00001 0.00001 1.84971 A25 2.22739 -0.00001 0.00002 -0.00004 -0.00002 2.22736 A26 2.20603 0.00001 -0.00002 0.00003 0.00002 2.20605 A27 1.93975 0.00000 -0.00000 0.00002 0.00002 1.93976 A28 2.24030 -0.00001 -0.00001 -0.00001 -0.00002 2.24028 A29 2.02934 -0.00000 0.00007 -0.00010 -0.00003 2.02931 A30 2.01353 0.00001 -0.00005 0.00011 0.00005 2.01359 A31 2.09102 -0.00005 0.00014 -0.00017 -0.00004 2.09099 A32 1.97153 -0.00002 0.00020 -0.00016 0.00004 1.97157 A33 1.89557 -0.00002 0.00018 -0.00047 -0.00029 1.89528 A34 1.88708 0.00001 -0.00013 0.00019 0.00006 1.88714 A35 1.92515 0.00001 0.00010 -0.00007 0.00003 1.92518 A36 1.90652 0.00003 -0.00030 0.00048 0.00018 1.90669 A37 1.87519 -0.00000 -0.00006 0.00005 -0.00002 1.87517 A38 1.98792 -0.00004 0.00035 -0.00036 -0.00000 1.98791 A39 1.87706 0.00001 0.00007 -0.00012 -0.00005 1.87701 A40 1.90659 0.00002 -0.00019 0.00030 0.00012 1.90670 A41 1.91681 0.00001 0.00010 -0.00016 -0.00006 1.91674 A42 1.91544 0.00001 -0.00018 0.00017 -0.00001 1.91543 A43 1.85504 -0.00000 -0.00018 0.00019 0.00001 1.85505 A44 1.96387 0.00001 -0.00013 0.00012 -0.00000 1.96387 A45 1.92575 -0.00001 0.00006 -0.00008 -0.00003 1.92572 A46 1.90811 -0.00001 0.00007 -0.00008 -0.00001 1.90810 A47 1.89200 0.00001 -0.00005 0.00013 0.00008 1.89208 A48 1.90835 -0.00000 0.00002 -0.00004 -0.00002 1.90833 A49 1.86294 -0.00000 0.00004 -0.00005 -0.00002 1.86293 A50 1.96383 -0.00000 0.00018 -0.00006 0.00012 1.96395 A51 1.92472 0.00001 -0.00014 0.00012 -0.00002 1.92470 A52 1.92468 -0.00001 0.00002 -0.00016 -0.00014 1.92454 A53 1.92969 0.00000 -0.00005 0.00009 0.00004 1.92973 A54 1.84640 0.00000 -0.00004 -0.00003 -0.00007 1.84633 A55 1.87085 0.00000 0.00002 0.00003 0.00005 1.87090 A56 1.90784 0.00001 -0.00003 0.00005 0.00002 1.90786 D1 -1.19249 -0.00002 0.00036 -0.00062 -0.00026 -1.19275 D2 3.01846 -0.00001 0.00025 -0.00044 -0.00019 3.01827 D3 0.92510 0.00001 0.00018 -0.00028 -0.00010 0.92501 D4 -1.97554 0.00000 0.00043 -0.00037 0.00006 -1.97548 D5 1.11524 0.00001 -0.00006 0.00004 -0.00002 1.11522 D6 0.09638 -0.00001 0.00051 -0.00054 -0.00003 0.09635 D7 -3.09603 -0.00000 0.00002 -0.00012 -0.00011 -3.09613 D8 2.15679 -0.00000 0.00048 -0.00051 -0.00002 2.15677 D9 -1.03561 0.00000 -0.00001 -0.00009 -0.00010 -1.03571 D10 3.13700 -0.00000 0.00082 0.00002 0.00085 3.13785 D11 -0.00715 -0.00000 0.00116 -0.00023 0.00093 -0.00622 D12 0.05550 -0.00000 -0.00217 0.00010 -0.00207 0.05343 D13 -3.08865 -0.00000 -0.00183 -0.00015 -0.00199 -3.09064 D14 -2.00002 0.00002 0.00173 0.00040 0.00213 -1.99790 D15 0.14154 0.00000 0.00212 -0.00014 0.00198 0.14352 D16 2.17121 -0.00001 0.00207 -0.00023 0.00184 2.17305 D17 1.20403 0.00001 -0.00138 0.00047 -0.00091 1.20313 D18 -2.93759 -0.00000 -0.00098 -0.00007 -0.00105 -2.93864 D19 -0.90792 -0.00001 -0.00103 -0.00016 -0.00119 -0.90911 D20 -0.01051 -0.00000 0.00033 -0.00021 0.00012 -0.01039 D21 3.13750 -0.00000 0.00055 -0.00026 0.00028 3.13778 D22 3.13368 -0.00000 -0.00001 0.00005 0.00004 3.13371 D23 -0.00150 -0.00000 0.00021 -0.00001 0.00020 -0.00130 D24 3.13662 -0.00000 -0.00045 0.00009 -0.00035 3.13627 D25 -0.00729 -0.00000 -0.00014 -0.00014 -0.00028 -0.00757 D26 -3.13173 -0.00001 0.00049 -0.00044 0.00005 -3.13168 D27 0.00370 -0.00001 0.00028 -0.00039 -0.00011 0.00360 D28 -3.13935 0.00000 -0.00027 0.00023 -0.00003 -3.13939 D29 0.01429 -0.00000 -0.00010 0.00000 -0.00009 0.01419 D30 0.00708 0.00000 -0.00010 0.00019 0.00009 0.00717 D31 -3.12247 0.00000 0.00006 -0.00004 0.00003 -3.12244 D32 -0.01360 0.00001 -0.00036 0.00045 0.00008 -0.01352 D33 3.13662 0.00000 0.00002 0.00004 0.00006 3.13667 D34 3.11653 -0.00001 -0.00011 0.00001 -0.00009 3.11643 D35 0.01835 -0.00001 0.00031 -0.00034 -0.00003 0.01832 D36 -0.03331 0.00000 -0.00047 0.00040 -0.00007 -0.03338 D37 -3.13149 0.00000 -0.00006 0.00005 -0.00001 -3.13150 D38 -3.11530 0.00000 0.00029 -0.00027 0.00002 -3.11527 D39 0.01444 0.00000 0.00013 -0.00004 0.00008 0.01452 D40 -0.01436 0.00001 -0.00011 0.00007 -0.00004 -0.01440 D41 3.11537 0.00001 -0.00027 0.00029 0.00002 3.11540 D42 -0.01574 0.00000 -0.00008 0.00013 0.00005 -0.01569 D43 3.14024 0.00000 0.00012 -0.00014 -0.00002 3.14022 D44 0.00536 -0.00000 0.00017 -0.00031 -0.00014 0.00522 D45 -3.13911 -0.00001 0.00020 -0.00026 -0.00007 -3.13917 D46 0.00568 0.00000 -0.00006 0.00033 0.00027 0.00594 D47 -3.13306 0.00001 -0.00009 0.00028 0.00020 -3.13287 D48 1.13304 -0.00001 0.00010 -0.00050 -0.00040 1.13264 D49 -3.02172 -0.00003 0.00050 -0.00102 -0.00052 -3.02224 D50 -1.01540 -0.00001 0.00023 -0.00071 -0.00048 -1.01588 D51 -0.99194 0.00002 -0.00035 0.00027 -0.00008 -0.99202 D52 1.13649 0.00001 0.00005 -0.00025 -0.00020 1.13629 D53 -3.14039 0.00002 -0.00022 0.00006 -0.00016 -3.14054 D54 -3.04926 -0.00000 -0.00015 -0.00004 -0.00019 -3.04945 D55 -0.92084 -0.00001 0.00025 -0.00055 -0.00030 -0.92114 D56 1.08548 0.00000 -0.00002 -0.00024 -0.00026 1.08522 D57 3.09411 -0.00001 -0.00097 0.00082 -0.00015 3.09395 D58 -1.07355 0.00000 -0.00108 0.00101 -0.00008 -1.07363 D59 0.97017 -0.00001 -0.00096 0.00084 -0.00012 0.97005 D60 0.98778 0.00001 -0.00137 0.00133 -0.00004 0.98774 D61 3.10330 0.00001 -0.00148 0.00152 0.00004 3.10334 D62 -1.13616 0.00001 -0.00136 0.00135 -0.00000 -1.13617 D63 -1.04547 -0.00000 -0.00110 0.00109 -0.00001 -1.04548 D64 1.07006 0.00001 -0.00121 0.00128 0.00007 1.07013 D65 3.11378 -0.00000 -0.00109 0.00112 0.00002 3.11380 D66 3.09687 -0.00000 -0.00068 0.00049 -0.00018 3.09669 D67 -1.02290 0.00000 -0.00071 0.00066 -0.00005 -1.02295 D68 1.03993 0.00000 -0.00075 0.00067 -0.00008 1.03985 D69 0.96217 -0.00000 -0.00063 0.00043 -0.00020 0.96197 D70 3.12559 0.00000 -0.00066 0.00060 -0.00006 3.12553 D71 -1.09476 0.00000 -0.00071 0.00061 -0.00010 -1.09486 D72 -1.06252 -0.00000 -0.00066 0.00044 -0.00021 -1.06273 D73 1.10090 0.00000 -0.00069 0.00061 -0.00008 1.10082 D74 -3.11946 0.00000 -0.00073 0.00062 -0.00011 -3.11957 D75 1.10194 -0.00002 -0.00423 -0.00102 -0.00525 1.09669 D76 -1.05872 -0.00003 -0.00415 -0.00121 -0.00536 -1.06408 D77 -3.07862 -0.00003 -0.00413 -0.00127 -0.00540 -3.08402 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014511 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-3.538475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.359651 -4.939892 0.238519 2 8 0 7.102373 -5.239165 1.360974 3 7 0 2.653680 -0.508545 1.964729 4 6 0 3.814854 -1.127651 1.713750 5 6 0 3.975519 -2.432660 1.209144 6 7 0 3.109209 -3.450659 0.837074 7 6 0 3.876475 -4.405635 0.466852 8 7 0 5.211279 -4.110118 0.542268 9 6 0 5.280455 -2.843086 1.031960 10 7 0 6.388382 -2.159060 1.294884 11 6 0 6.107193 -0.959862 1.757026 12 7 0 4.920990 -0.421728 1.970775 13 1 0 5.997031 -5.868166 -0.174699 14 1 0 2.767606 0.414513 2.322890 15 6 0 1.304481 -1.029619 1.843242 16 1 0 3.541993 -5.361189 0.115801 17 1 0 6.947357 -0.332732 1.995675 18 1 0 6.956556 -4.426406 -0.503923 19 1 0 7.518537 -4.443204 1.672449 20 6 0 0.488797 -0.326624 0.756702 21 6 0 1.026641 -0.541541 -0.658086 22 6 0 0.154119 0.116336 -1.720517 23 8 0 0.678185 -0.031603 -3.013620 24 1 0 1.361262 -2.086913 1.643011 25 1 0 0.807072 -0.905938 2.800640 26 1 0 -0.533133 -0.695667 0.823117 27 1 0 0.443382 0.739154 0.975042 28 1 0 2.031542 -0.141633 -0.744236 29 1 0 1.095844 -1.609451 -0.858921 30 1 0 -0.860976 -0.276392 -1.671710 31 1 0 0.093106 1.183704 -1.547658 32 1 0 0.705540 -0.951570 -3.237155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378805 0.000000 3 N 6.029167 6.521821 0.000000 4 C 4.815130 5.276057 1.339630 0.000000 5 C 3.593385 4.204371 2.453647 1.408363 0.000000 6 N 3.625115 4.406652 3.183575 2.581252 1.387535 7 C 2.550241 3.449731 4.350422 3.507667 2.110317 8 N 1.448981 2.349736 4.640693 3.495351 2.187623 9 C 2.488133 3.028007 3.635944 2.357020 1.379384 10 N 2.974855 3.162467 4.137740 2.803979 2.429839 11 C 4.267346 4.411312 3.489065 2.298879 2.648271 12 N 5.048194 5.323343 2.268980 1.337134 2.349009 13 H 1.078859 1.993919 6.669384 5.549830 4.219507 14 H 6.776212 7.188850 0.996641 1.961135 3.287229 15 C 6.589394 7.181115 1.451419 2.515622 3.083026 16 H 2.851622 3.773811 5.268376 4.533292 3.155888 17 H 4.965775 4.949744 4.297386 3.244064 3.722922 18 H 1.082212 2.039530 6.321283 5.066572 3.974444 19 H 1.909416 0.950665 6.263689 4.971103 4.099990 20 C 7.484496 8.260604 2.485788 3.552498 4.098453 21 C 6.970681 7.940956 3.086666 3.707191 3.969731 22 C 8.240868 9.298130 4.496590 5.171333 5.448247 23 O 8.182101 9.355531 5.377175 5.778239 5.871050 24 H 5.924186 6.555653 2.065210 2.635393 2.672474 25 H 7.325871 7.776909 2.065583 3.205813 3.860414 26 H 8.115767 8.901326 3.390290 4.459240 4.847071 27 H 8.233849 8.957198 2.724271 3.923962 4.753020 28 H 6.536179 7.492000 2.803599 3.192825 3.583789 29 H 6.324862 7.360784 3.407616 3.774094 3.639656 30 H 8.805377 9.861096 5.062647 5.835184 6.028308 31 H 8.941949 9.941992 4.664452 5.461736 5.979229 32 H 7.743126 8.969155 5.572353 5.848958 5.714541 6 7 8 9 10 6 N 0.000000 7 C 1.279743 0.000000 8 N 2.222723 1.369204 0.000000 9 C 2.263058 2.175330 1.360129 0.000000 10 N 3.553983 3.470218 2.399714 1.328354 0.000000 11 C 4.004784 4.302790 3.493195 2.180769 1.315568 12 N 3.707055 4.384554 3.965996 2.621749 2.372423 13 H 3.899685 2.654683 2.054795 3.334758 4.008778 14 H 4.154985 5.282830 5.441915 4.311944 4.559616 15 C 3.182900 4.461736 5.142478 4.444683 5.236639 16 H 2.087501 1.071540 2.129218 3.194125 4.443624 17 H 5.078899 5.325050 4.403976 3.163731 2.034462 18 H 4.189563 3.229509 2.059258 2.770406 2.949472 19 H 4.596213 3.836599 2.590694 2.824821 2.576261 20 C 4.078310 5.310245 6.054969 5.419255 6.201013 21 C 3.877571 4.931355 5.629102 5.123309 5.931166 22 C 5.291246 6.252099 6.968356 6.527912 7.289452 23 O 5.694530 6.440101 7.058865 6.741813 7.462951 24 H 2.358952 3.617474 4.486382 4.037976 5.039676 25 H 3.953610 5.207272 5.896105 5.185743 5.915120 26 H 4.566927 5.773684 6.688469 6.201034 7.090236 27 H 4.967917 6.205904 6.814366 6.019382 6.621554 28 H 3.822507 4.801273 5.245446 4.583466 5.216328 29 H 3.212488 4.160316 5.015324 4.754814 5.740375 30 H 5.668539 6.638339 7.514748 7.184353 8.055949 31 H 6.021723 7.043639 7.654283 7.055357 7.673632 32 H 5.349992 5.975371 6.675489 6.537050 7.368318 11 12 13 14 15 11 C 0.000000 12 N 1.319982 0.000000 13 H 5.275903 5.951858 0.000000 14 H 3.655400 2.336739 7.492609 0.000000 15 C 4.803993 3.669460 7.035883 2.110999 0.000000 16 H 5.352154 5.453516 2.523614 6.231344 5.172331 17 H 1.075231 2.028473 6.021186 4.258610 5.687789 18 H 4.224954 5.128850 1.762881 6.998048 6.999521 19 H 3.759351 4.796720 2.785221 6.825821 7.091983 20 C 5.741778 4.596450 7.868725 2.862725 1.529742 21 C 5.640902 4.700130 7.301463 3.582069 2.563603 22 C 6.977866 6.052951 8.505495 4.823729 3.916239 23 O 7.286622 6.557270 8.391369 5.748307 4.997739 24 H 4.879252 3.943594 6.252383 2.949097 1.077584 25 H 5.402159 4.224626 7.772517 2.411541 1.085967 26 H 6.710880 5.580288 8.390079 3.791661 2.128145 27 H 5.964639 4.731608 8.707560 2.706308 2.150308 28 H 4.851468 3.974752 6.988753 3.202865 2.830579 29 H 5.690234 4.904040 6.528893 4.124941 2.771537 30 H 7.796073 6.835200 8.974477 5.440660 4.196599 31 H 7.189232 6.185891 9.298937 4.767153 4.226634 32 H 7.356615 6.721108 7.845472 6.085425 5.116176 16 17 18 19 20 16 H 0.000000 17 H 6.357343 0.000000 18 H 3.594039 4.796483 0.000000 19 H 4.367923 4.162536 2.247822 0.000000 20 C 5.922804 6.576328 7.760753 8.197687 0.000000 21 C 5.491348 6.491604 7.090827 7.924587 1.528755 22 C 6.697241 7.756277 8.269810 9.302488 2.538669 23 O 6.811693 8.030332 8.064168 9.392118 3.786586 24 H 4.220052 5.865661 6.433495 6.592799 2.155309 25 H 5.876854 6.219295 7.818567 7.669996 2.148159 26 H 6.234905 7.580523 8.472006 8.921591 1.088551 27 H 6.895931 6.670257 8.443446 8.797786 1.088860 28 H 5.501354 5.631063 6.532442 7.379092 2.160346 29 H 4.583587 6.634677 6.512235 7.462505 2.150439 30 H 6.959633 8.626874 8.927494 9.937906 2.778776 31 H 7.582714 7.863558 8.925786 9.857394 2.783476 32 H 6.223546 8.168584 7.656386 9.094650 4.048263 21 22 23 24 25 21 C 0.000000 22 C 1.524093 0.000000 23 O 2.435159 1.403084 0.000000 24 H 2.791988 4.198194 5.135671 0.000000 25 H 3.484793 4.681053 5.881046 1.744115 0.000000 26 H 2.156528 2.757125 4.077846 2.489282 2.398116 27 H 2.155801 2.781657 4.069229 3.045545 2.484232 28 H 1.084976 2.131758 2.644577 3.151561 3.827484 29 H 1.088832 2.146518 2.703105 2.560875 3.737741 30 H 2.158897 1.089512 2.056614 4.382204 4.814626 31 H 2.153903 1.082995 1.992068 4.741891 4.876890 32 H 2.631126 1.935117 0.947130 5.053217 6.038822 26 27 28 29 30 26 H 0.000000 27 H 1.742232 0.000000 28 H 3.056322 2.500790 0.000000 29 H 2.513527 3.050421 1.744470 0.000000 30 H 2.550967 3.120573 3.040564 2.503361 0.000000 31 H 3.089464 2.585408 2.481842 3.046565 1.748583 32 H 4.252718 4.546414 2.937504 2.498229 2.315266 31 32 31 H 0.000000 32 H 2.790855 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.703498 -1.644550 -0.222983 2 8 0 4.758209 -0.863670 0.200001 3 7 0 -1.185537 1.797664 0.551203 4 6 0 0.007963 1.428576 0.067530 5 6 0 0.706573 0.245334 0.376347 6 7 0 0.466545 -0.845237 1.199934 7 6 0 1.495603 -1.591533 1.052211 8 7 0 2.420429 -1.098631 0.171039 9 6 0 1.921642 0.091696 -0.258244 10 7 0 2.505695 0.931456 -1.105717 11 6 0 1.756815 1.992881 -1.313745 12 7 0 0.577168 2.277665 -0.794434 13 1 0 3.805593 -2.614910 0.237357 14 1 0 -1.497875 2.677654 0.202840 15 6 0 -2.012218 1.123067 1.535141 16 1 0 1.651538 -2.527920 1.549265 17 1 0 2.151608 2.728487 -1.991346 18 1 0 3.702998 -1.757106 -1.299327 19 1 0 4.743106 -0.044026 -0.281371 20 6 0 -3.333791 0.614478 0.956440 21 6 0 -3.167600 -0.476839 -0.101152 22 6 0 -4.503646 -1.006960 -0.607919 23 8 0 -4.352068 -1.967280 -1.619579 24 1 0 -1.448872 0.306086 1.955107 25 1 0 -2.219332 1.822901 2.339292 26 1 0 -3.931378 0.237883 1.784698 27 1 0 -3.887811 1.452484 0.536412 28 1 0 -2.605568 -0.098278 -0.948492 29 1 0 -2.588771 -1.298781 0.317085 30 1 0 -5.087691 -1.410592 0.218523 31 1 0 -5.083144 -0.204670 -1.047681 32 1 0 -3.892683 -2.718931 -1.271667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7795978 0.2447568 0.2183270 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1222.1348906129 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.53D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000248 0.000033 -0.000131 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -809.388345695 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0013 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 -0.000011449 0.000022713 0.000023146 2 8 -0.000000749 0.000008799 -0.000007241 3 7 0.000082891 -0.000015720 -0.000023951 4 6 -0.000070183 0.000012731 -0.000009350 5 6 0.000066363 -0.000027123 -0.000002005 6 7 0.000001120 0.000006827 0.000023267 7 6 -0.000039680 0.000020744 -0.000026039 8 7 0.000028291 -0.000021247 0.000007662 9 6 -0.000080625 0.000000348 -0.000010165 10 7 0.000019496 0.000007410 0.000000904 11 6 -0.000016547 0.000000665 -0.000006747 12 7 0.000020609 0.000022672 0.000020328 13 1 -0.000002954 0.000001433 0.000000321 14 1 -0.000003084 -0.000014851 0.000005223 15 6 -0.000002383 -0.000013008 0.000000181 16 1 0.000007851 -0.000000652 0.000003218 17 1 0.000003744 0.000001249 0.000002823 18 1 -0.000002025 0.000001927 0.000006232 19 1 0.000001788 -0.000007317 -0.000003760 20 6 -0.000042377 0.000030949 0.000026005 21 6 0.000010234 -0.000016629 -0.000035863 22 6 0.000004680 0.000004798 0.000018001 23 8 -0.000019333 -0.000002143 -0.000007456 24 1 -0.000006787 -0.000009897 -0.000005904 25 1 0.000013799 -0.000000485 -0.000003848 26 1 0.000016123 -0.000010117 -0.000008594 27 1 0.000002891 -0.000012653 -0.000002122 28 1 0.000001137 -0.000001937 0.000004601 29 1 -0.000001491 0.000011407 0.000011156 30 1 -0.000006440 0.000005509 -0.000005770 31 1 0.000007772 -0.000000720 0.000000347 32 1 0.000017318 -0.000005680 0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082891 RMS 0.000020661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092840 RMS 0.000013856 Search for a local minimum. Step number 40 out of a maximum of 176 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 34 35 36 37 38 39 40 DE= -3.67D-07 DEPred=-3.54D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.06D-02 DXMaxT set to 1.26D+00 ITU= 0 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00168 0.00257 0.00301 0.00329 Eigenvalues --- 0.00374 0.00536 0.00695 0.00880 0.01734 Eigenvalues --- 0.01874 0.02152 0.02208 0.02318 0.02616 Eigenvalues --- 0.02820 0.03469 0.03563 0.03847 0.04626 Eigenvalues --- 0.04717 0.04778 0.04911 0.05440 0.05717 Eigenvalues --- 0.06016 0.07096 0.07292 0.08085 0.08310 Eigenvalues --- 0.08537 0.09743 0.11783 0.12187 0.12273 Eigenvalues --- 0.12374 0.13558 0.14057 0.14360 0.16082 Eigenvalues --- 0.16312 0.16559 0.17029 0.18130 0.19795 Eigenvalues --- 0.21403 0.21995 0.22224 0.22367 0.23092 Eigenvalues --- 0.23803 0.24288 0.25896 0.26533 0.27471 Eigenvalues --- 0.27807 0.28478 0.29158 0.29526 0.30424 Eigenvalues --- 0.33672 0.33730 0.33781 0.33834 0.33880 Eigenvalues --- 0.33987 0.34021 0.34112 0.34175 0.35394 Eigenvalues --- 0.36490 0.38201 0.38381 0.39301 0.39418 Eigenvalues --- 0.40238 0.40881 0.41686 0.43320 0.45975 Eigenvalues --- 0.48468 0.49886 0.49963 0.51004 0.52862 Eigenvalues --- 0.57874 0.64796 0.66731 0.71016 0.89826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 RFO step: Lambda=-1.64663251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63612 -0.64239 -0.15600 0.14012 0.00249 RFO-DIIS coefs: 0.01965 Iteration 1 RMS(Cart)= 0.00047882 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60556 -0.00001 -0.00003 -0.00001 -0.00004 2.60553 R2 2.73818 -0.00003 -0.00001 -0.00004 -0.00005 2.73813 R3 2.03875 -0.00000 -0.00001 0.00001 0.00000 2.03875 R4 2.04509 -0.00000 0.00001 -0.00001 -0.00001 2.04508 R5 1.79650 -0.00001 -0.00000 0.00000 0.00000 1.79650 R6 2.53153 -0.00009 -0.00004 -0.00010 -0.00014 2.53139 R7 1.88338 -0.00001 0.00000 -0.00002 -0.00002 1.88336 R8 2.74278 0.00001 -0.00007 0.00010 0.00004 2.74282 R9 2.66142 -0.00003 -0.00011 0.00008 -0.00002 2.66140 R10 2.52682 0.00002 0.00007 -0.00005 0.00003 2.52684 R11 2.62206 -0.00001 -0.00001 -0.00002 -0.00003 2.62203 R12 2.60666 -0.00007 -0.00001 -0.00010 -0.00011 2.60655 R13 2.41836 -0.00002 -0.00002 0.00001 -0.00001 2.41835 R14 2.58742 0.00002 0.00008 -0.00004 0.00003 2.58745 R15 2.02492 -0.00000 -0.00001 0.00000 -0.00001 2.02491 R16 2.57027 -0.00002 -0.00003 -0.00001 -0.00003 2.57024 R17 2.51023 0.00002 0.00000 0.00004 0.00004 2.51027 R18 2.48606 0.00001 0.00009 -0.00008 0.00001 2.48608 R19 2.49441 -0.00001 0.00007 -0.00005 0.00002 2.49443 R20 2.03189 0.00000 0.00001 -0.00000 0.00001 2.03190 R21 2.89079 0.00000 0.00005 -0.00004 0.00002 2.89081 R22 2.03634 0.00001 0.00006 -0.00004 0.00002 2.03636 R23 2.05218 -0.00001 -0.00004 0.00001 -0.00003 2.05215 R24 2.88893 0.00001 0.00006 -0.00001 0.00005 2.88898 R25 2.05706 -0.00001 -0.00006 0.00002 -0.00004 2.05703 R26 2.05765 -0.00001 0.00000 -0.00003 -0.00003 2.05761 R27 2.88012 -0.00001 0.00001 -0.00003 -0.00002 2.88009 R28 2.05031 -0.00000 0.00002 -0.00002 -0.00000 2.05031 R29 2.05759 -0.00001 -0.00001 -0.00000 -0.00002 2.05758 R30 2.65145 0.00000 0.00001 -0.00002 -0.00001 2.65144 R31 2.05888 0.00000 0.00002 -0.00001 0.00001 2.05889 R32 2.04656 -0.00000 -0.00001 0.00001 -0.00000 2.04656 R33 1.78982 0.00000 0.00003 -0.00000 0.00002 1.78984 A1 1.96120 0.00002 0.00004 0.00001 0.00005 1.96125 A2 1.88189 -0.00000 -0.00007 0.00008 0.00001 1.88191 A3 1.94375 -0.00001 -0.00003 -0.00001 -0.00005 1.94370 A4 1.88245 -0.00001 -0.00007 0.00003 -0.00004 1.88242 A5 1.88518 -0.00000 0.00014 -0.00014 -0.00000 1.88518 A6 1.90803 0.00000 -0.00002 0.00004 0.00002 1.90805 A7 1.89737 0.00000 -0.00010 0.00013 0.00003 1.89740 A8 1.97825 0.00002 0.00011 -0.00008 0.00004 1.97829 A9 2.24483 -0.00003 -0.00014 0.00009 -0.00005 2.24478 A10 2.05878 0.00001 0.00004 -0.00004 0.00000 2.05878 A11 2.20712 -0.00005 -0.00006 -0.00001 -0.00007 2.20705 A12 2.02311 0.00002 0.00001 0.00002 0.00004 2.02314 A13 2.05296 0.00002 0.00005 -0.00001 0.00004 2.05299 A14 2.35277 -0.00003 -0.00007 0.00000 -0.00007 2.35270 A15 2.01491 0.00001 0.00004 -0.00001 0.00003 2.01494 A16 1.91549 0.00003 0.00003 0.00001 0.00004 1.91553 A17 1.82423 -0.00001 -0.00001 -0.00001 -0.00002 1.82421 A18 1.99050 -0.00001 -0.00000 -0.00001 -0.00001 1.99049 A19 2.18105 0.00001 0.00002 0.00001 0.00003 2.18108 A20 2.11160 -0.00000 -0.00001 -0.00000 -0.00001 2.11158 A21 2.26202 0.00002 0.00002 0.00007 0.00010 2.26212 A22 2.17563 -0.00001 -0.00002 -0.00006 -0.00008 2.17556 A23 1.84468 -0.00000 -0.00001 -0.00001 -0.00002 1.84466 A24 1.84971 0.00000 -0.00000 0.00002 0.00002 1.84972 A25 2.22736 -0.00000 -0.00002 0.00000 -0.00002 2.22735 A26 2.20605 0.00000 0.00002 -0.00002 0.00000 2.20605 A27 1.93976 0.00000 0.00001 -0.00001 -0.00000 1.93976 A28 2.24028 0.00000 -0.00001 0.00004 0.00003 2.24031 A29 2.02931 -0.00000 -0.00004 0.00002 -0.00003 2.02928 A30 2.01359 0.00000 0.00006 -0.00006 0.00000 2.01359 A31 2.09099 -0.00003 -0.00007 -0.00000 -0.00008 2.09091 A32 1.97157 -0.00000 -0.00008 0.00008 -0.00001 1.97156 A33 1.89528 0.00001 -0.00027 0.00032 0.00005 1.89533 A34 1.88714 -0.00001 0.00013 -0.00014 -0.00001 1.88713 A35 1.92518 -0.00001 -0.00005 -0.00003 -0.00008 1.92511 A36 1.90669 0.00001 0.00026 -0.00021 0.00006 1.90675 A37 1.87517 0.00000 0.00001 -0.00002 -0.00001 1.87516 A38 1.98791 -0.00004 -0.00017 -0.00002 -0.00020 1.98772 A39 1.87701 0.00001 -0.00003 0.00004 0.00002 1.87702 A40 1.90670 0.00001 0.00015 -0.00007 0.00008 1.90678 A41 1.91674 0.00000 -0.00006 -0.00001 -0.00007 1.91667 A42 1.91543 0.00001 0.00007 0.00001 0.00007 1.91550 A43 1.85505 -0.00000 0.00006 0.00005 0.00012 1.85517 A44 1.96387 0.00001 0.00006 0.00000 0.00006 1.96393 A45 1.92572 -0.00000 -0.00005 0.00004 -0.00000 1.92571 A46 1.90810 -0.00001 -0.00004 -0.00011 -0.00015 1.90795 A47 1.89208 -0.00000 0.00008 -0.00003 0.00005 1.89213 A48 1.90833 0.00000 -0.00004 0.00007 0.00003 1.90837 A49 1.86293 0.00000 -0.00002 0.00003 0.00001 1.86294 A50 1.96395 -0.00001 0.00003 -0.00005 -0.00002 1.96393 A51 1.92470 0.00001 0.00003 0.00001 0.00004 1.92474 A52 1.92454 0.00000 -0.00010 0.00010 -0.00001 1.92453 A53 1.92973 -0.00000 0.00005 -0.00011 -0.00006 1.92968 A54 1.84633 0.00000 -0.00003 0.00004 0.00001 1.84634 A55 1.87090 -0.00000 0.00003 0.00001 0.00004 1.87094 A56 1.90786 0.00000 0.00003 -0.00002 0.00000 1.90786 D1 -1.19275 -0.00000 -0.00036 0.00028 -0.00008 -1.19282 D2 3.01827 -0.00000 -0.00025 0.00018 -0.00007 3.01820 D3 0.92501 -0.00000 -0.00017 0.00009 -0.00007 0.92493 D4 -1.97548 -0.00000 0.00013 -0.00035 -0.00022 -1.97571 D5 1.11522 0.00000 0.00005 -0.00017 -0.00012 1.11510 D6 0.09635 -0.00000 0.00003 -0.00023 -0.00020 0.09615 D7 -3.09613 0.00000 -0.00005 -0.00005 -0.00009 -3.09623 D8 2.15677 -0.00000 0.00004 -0.00024 -0.00020 2.15657 D9 -1.03571 0.00000 -0.00003 -0.00006 -0.00009 -1.03581 D10 3.13785 -0.00001 0.00033 -0.00052 -0.00019 3.13765 D11 -0.00622 -0.00000 0.00016 -0.00017 -0.00001 -0.00623 D12 0.05343 -0.00000 -0.00012 0.00004 -0.00008 0.05334 D13 -3.09064 0.00000 -0.00029 0.00039 0.00010 -3.09054 D14 -1.99790 0.00000 0.00006 -0.00040 -0.00035 -1.99824 D15 0.14352 -0.00000 -0.00025 -0.00016 -0.00041 0.14311 D16 2.17305 -0.00000 -0.00031 -0.00010 -0.00040 2.17265 D17 1.20313 0.00001 -0.00041 0.00018 -0.00023 1.20289 D18 -2.93864 0.00000 -0.00072 0.00042 -0.00030 -2.93894 D19 -0.90911 0.00000 -0.00078 0.00049 -0.00029 -0.90940 D20 -0.01039 0.00000 -0.00011 0.00024 0.00014 -0.01026 D21 3.13778 0.00000 -0.00009 0.00014 0.00006 3.13784 D22 3.13371 -0.00000 0.00006 -0.00011 -0.00005 3.13366 D23 -0.00130 -0.00000 0.00008 -0.00021 -0.00013 -0.00143 D24 3.13627 0.00000 -0.00001 0.00001 0.00000 3.13627 D25 -0.00757 0.00000 -0.00015 0.00032 0.00017 -0.00740 D26 -3.13168 -0.00000 -0.00018 0.00008 -0.00010 -3.13178 D27 0.00360 -0.00000 -0.00020 0.00017 -0.00003 0.00357 D28 -3.13939 -0.00000 0.00013 -0.00018 -0.00004 -3.13943 D29 0.01419 0.00000 -0.00003 0.00007 0.00004 0.01423 D30 0.00717 -0.00000 0.00015 -0.00025 -0.00010 0.00706 D31 -3.12244 0.00000 -0.00001 -0.00001 -0.00002 -3.12246 D32 -0.01352 0.00001 0.00018 -0.00002 0.00015 -0.01336 D33 3.13667 -0.00000 0.00005 -0.00013 -0.00008 3.13660 D34 3.11643 -0.00001 -0.00015 0.00002 -0.00013 3.11630 D35 0.01832 -0.00001 -0.00009 -0.00013 -0.00022 0.01810 D36 -0.03338 0.00000 -0.00003 0.00012 0.00009 -0.03329 D37 -3.13150 0.00000 0.00003 -0.00003 0.00000 -3.13149 D38 -3.11527 0.00000 0.00002 0.00008 0.00010 -3.11518 D39 0.01452 0.00000 0.00018 -0.00016 0.00001 0.01454 D40 -0.01440 0.00001 -0.00004 0.00023 0.00018 -0.01422 D41 3.11540 0.00000 0.00012 -0.00001 0.00010 3.11550 D42 -0.01569 0.00000 0.00005 -0.00003 0.00002 -0.01567 D43 3.14022 0.00000 -0.00015 0.00026 0.00012 3.14034 D44 0.00522 0.00000 -0.00013 0.00015 0.00002 0.00524 D45 -3.13917 -0.00000 -0.00011 0.00002 -0.00009 -3.13926 D46 0.00594 -0.00000 0.00019 -0.00032 -0.00012 0.00582 D47 -3.13287 0.00000 0.00017 -0.00018 -0.00001 -3.13288 D48 1.13264 0.00000 0.00011 0.00016 0.00027 1.13291 D49 -3.02224 -0.00001 -0.00010 0.00016 0.00006 -3.02218 D50 -1.01588 0.00000 0.00003 0.00022 0.00025 -1.01563 D51 -0.99202 0.00000 0.00055 -0.00028 0.00027 -0.99175 D52 1.13629 -0.00001 0.00034 -0.00028 0.00006 1.13635 D53 -3.14054 0.00000 0.00047 -0.00022 0.00025 -3.14029 D54 -3.04945 -0.00000 0.00040 -0.00011 0.00029 -3.04916 D55 -0.92114 -0.00001 0.00019 -0.00010 0.00009 -0.92105 D56 1.08522 0.00000 0.00032 -0.00005 0.00027 1.08549 D57 3.09395 0.00000 0.00033 0.00014 0.00047 3.09443 D58 -1.07363 0.00000 0.00044 0.00014 0.00057 -1.07305 D59 0.97005 -0.00000 0.00037 0.00013 0.00050 0.97055 D60 0.98774 0.00001 0.00053 0.00011 0.00064 0.98837 D61 3.10334 0.00001 0.00064 0.00010 0.00074 3.10408 D62 -1.13617 0.00000 0.00057 0.00010 0.00066 -1.13550 D63 -1.04548 -0.00000 0.00046 0.00004 0.00050 -1.04498 D64 1.07013 0.00000 0.00056 0.00004 0.00060 1.07073 D65 3.11380 -0.00001 0.00049 0.00003 0.00052 3.11433 D66 3.09669 0.00001 0.00010 0.00060 0.00070 3.09738 D67 -1.02295 0.00000 0.00021 0.00043 0.00064 -1.02231 D68 1.03985 0.00001 0.00020 0.00051 0.00071 1.04056 D69 0.96197 0.00000 0.00007 0.00056 0.00063 0.96260 D70 3.12553 -0.00000 0.00018 0.00040 0.00057 3.12610 D71 -1.09486 0.00000 0.00017 0.00048 0.00064 -1.09422 D72 -1.06273 0.00000 0.00007 0.00050 0.00057 -1.06216 D73 1.10082 -0.00000 0.00017 0.00034 0.00051 1.10134 D74 -3.11957 0.00000 0.00016 0.00042 0.00058 -3.11899 D75 1.09669 -0.00001 -0.00221 -0.00041 -0.00262 1.09407 D76 -1.06408 -0.00001 -0.00231 -0.00031 -0.00262 -1.06669 D77 -3.08402 -0.00001 -0.00235 -0.00029 -0.00263 -3.08665 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002842 0.001800 NO RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-8.098051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.359676 -4.939879 0.238766 2 8 0 7.102454 -5.238867 1.361236 3 7 0 2.653693 -0.508643 1.964476 4 6 0 3.814861 -1.127603 1.713509 5 6 0 3.975550 -2.432640 1.209019 6 7 0 3.109194 -3.450602 0.837018 7 6 0 3.876424 -4.405593 0.466776 8 7 0 5.211255 -4.110144 0.542312 9 6 0 5.280424 -2.843064 1.031829 10 7 0 6.388367 -2.159000 1.294702 11 6 0 6.107169 -0.959784 1.756810 12 7 0 4.920969 -0.421634 1.970606 13 1 0 5.997096 -5.868256 -0.174260 14 1 0 2.767489 0.414395 2.322706 15 6 0 1.304553 -1.029929 1.842996 16 1 0 3.541939 -5.361175 0.115820 17 1 0 6.947352 -0.332682 1.995487 18 1 0 6.956552 -4.426502 -0.503771 19 1 0 7.518638 -4.442840 1.672517 20 6 0 0.488615 -0.326742 0.756759 21 6 0 1.026343 -0.541616 -0.658109 22 6 0 0.154179 0.116866 -1.720441 23 8 0 0.677779 -0.031878 -3.013635 24 1 0 1.361449 -2.087151 1.642369 25 1 0 0.807274 -0.906676 2.800500 26 1 0 -0.533242 -0.695917 0.823210 27 1 0 0.443205 0.738995 0.975213 28 1 0 2.031470 -0.142256 -0.744156 29 1 0 1.094954 -1.609539 -0.859032 30 1 0 -0.861286 -0.274888 -1.671350 31 1 0 0.094256 1.184330 -1.547800 32 1 0 0.706348 -0.952085 -3.236081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378787 0.000000 3 N 6.028950 6.521533 0.000000 4 C 4.815018 5.275875 1.339555 0.000000 5 C 3.593285 4.204237 2.453525 1.408351 0.000000 6 N 3.625119 4.406679 3.183357 2.581187 1.387517 7 C 2.550292 3.449880 4.350218 3.507613 2.110283 8 N 1.448955 2.349741 4.640526 3.495307 2.187575 9 C 2.488044 3.027899 3.635804 2.356983 1.379326 10 N 2.974746 3.162266 4.137640 2.803946 2.429796 11 C 4.267244 4.411080 3.489003 2.298850 2.648240 12 N 5.048136 5.323151 2.268953 1.337148 2.349037 13 H 1.078860 1.993915 6.669182 5.549740 4.219427 14 H 6.776051 7.188583 0.996633 1.961089 3.287145 15 C 6.589046 7.180732 1.451439 2.515542 3.082815 16 H 2.851710 3.774028 5.268166 4.533236 3.155855 17 H 4.965651 4.949443 4.297374 3.244057 3.722897 18 H 1.082210 2.039479 6.321112 5.066487 3.974357 19 H 1.909419 0.950665 6.263452 4.970960 4.099904 20 C 7.484564 8.260583 2.485806 3.552557 4.098543 21 C 6.970906 7.941098 3.086634 3.707261 3.969881 22 C 8.241199 9.298341 4.496382 5.171200 5.448357 23 O 8.182331 9.355676 5.377094 5.778217 5.871095 24 H 5.923718 6.555264 2.065269 2.635342 2.672205 25 H 7.325188 7.776159 2.065582 3.205611 3.859968 26 H 8.115732 8.901221 3.390298 4.459259 4.847088 27 H 8.233868 8.957089 2.724243 3.923943 4.753040 28 H 6.535800 7.491528 2.803228 3.192414 3.583322 29 H 6.325632 7.361499 3.407908 3.774669 3.640352 30 H 8.806417 9.861989 5.062505 5.835302 6.028881 31 H 8.941658 9.941569 4.664007 5.461142 5.978877 32 H 7.741910 8.967831 5.570869 5.847401 5.713023 6 7 8 9 10 6 N 0.000000 7 C 1.279738 0.000000 8 N 2.222725 1.369222 0.000000 9 C 2.263027 2.175316 1.360111 0.000000 10 N 3.553968 3.470231 2.399719 1.328376 0.000000 11 C 4.004752 4.302791 3.493199 2.180791 1.315574 12 N 3.707046 4.384576 3.966030 2.621799 2.372455 13 H 3.899707 2.654724 2.054745 3.334675 4.008681 14 H 4.154785 5.282661 5.441806 4.311874 4.559596 15 C 3.182511 4.461346 5.142162 4.444435 5.236468 16 H 2.087507 1.071535 2.129223 3.194102 4.443630 17 H 5.078871 5.325050 4.403972 3.163748 2.034453 18 H 4.189542 3.229488 2.059232 2.770334 2.949391 19 H 4.596280 3.836785 2.590765 2.824777 2.576079 20 C 4.078281 5.310213 6.055035 5.419315 6.201099 21 C 3.877611 4.931393 5.629288 5.123452 5.931332 22 C 5.291459 6.252333 6.968622 6.527984 7.289428 23 O 5.694469 6.440029 7.058996 6.741876 7.463058 24 H 2.358432 3.616945 4.485937 4.037639 5.039439 25 H 3.952930 5.206570 5.895479 5.185255 5.914757 26 H 4.566818 5.773552 6.688430 6.201007 7.090247 27 H 4.967828 6.205826 6.814386 6.019389 6.621586 28 H 3.821877 4.800651 5.245014 4.583033 5.216009 29 H 3.212983 4.160800 5.016047 4.755534 5.741141 30 H 5.669372 6.639293 7.515667 7.184937 8.056353 31 H 6.021611 7.043476 7.654000 7.054838 7.672908 32 H 5.348494 5.973880 6.674113 6.535521 7.366816 11 12 13 14 15 11 C 0.000000 12 N 1.319994 0.000000 13 H 5.275817 5.951822 0.000000 14 H 3.655417 2.336750 7.492457 0.000000 15 C 4.803901 3.669437 7.035531 2.111012 0.000000 16 H 5.352149 5.453532 2.523702 6.231158 5.171917 17 H 1.075235 2.028487 6.021077 4.258691 5.687757 18 H 4.224905 5.128850 1.762892 6.997965 6.999223 19 H 3.759127 4.796544 2.785226 6.825607 7.091677 20 C 5.741863 4.596541 7.868833 2.862645 1.529751 21 C 5.641054 4.700281 7.301752 3.582011 2.563469 22 C 6.977718 6.052776 8.506001 4.823376 3.916195 23 O 7.286730 6.557380 8.391692 5.748268 4.997581 24 H 4.879130 3.943586 6.251889 2.949160 1.077594 25 H 5.401943 4.224509 7.771790 2.411630 1.085952 26 H 6.710909 5.580338 8.390075 3.791584 2.128150 27 H 5.964665 4.731621 8.707626 2.706177 2.150362 28 H 4.851237 3.974568 6.988422 3.202691 2.830146 29 H 5.690967 4.904728 6.529669 4.125184 2.771432 30 H 7.796200 6.835192 8.975770 5.440184 4.196615 31 H 7.188379 6.185100 9.298877 4.766528 4.226731 32 H 7.355127 6.719672 7.844456 6.084051 5.114776 16 17 18 19 20 16 H 0.000000 17 H 6.357337 0.000000 18 H 3.594035 4.796430 0.000000 19 H 4.368155 4.162220 2.247763 0.000000 20 C 5.922762 6.576455 7.760875 8.197689 0.000000 21 C 5.491387 6.491808 7.091088 7.924724 1.528782 22 C 6.697590 7.756121 8.270113 9.302599 2.538731 23 O 6.811631 8.030525 8.064436 9.392229 3.786634 24 H 4.219493 5.865592 6.433013 6.592508 2.155269 25 H 5.876093 6.219169 7.817993 7.669368 2.148196 26 H 6.234752 7.580598 8.472023 8.921521 1.088531 27 H 6.895852 6.670335 8.443544 8.797693 1.088843 28 H 5.500744 5.630968 6.532150 7.378641 2.160366 29 H 4.583977 6.635451 6.513051 7.463247 2.150348 30 H 6.960797 8.626927 8.928479 9.938632 2.778604 31 H 7.582730 7.862642 8.925388 9.856822 2.783855 32 H 6.222209 8.167196 7.655204 9.093239 4.047373 21 22 23 24 25 21 C 0.000000 22 C 1.524080 0.000000 23 O 2.435125 1.403080 0.000000 24 H 2.791625 4.198057 5.135165 0.000000 25 H 3.484715 4.681141 5.881005 1.744105 0.000000 26 H 2.156484 2.757412 4.077855 2.489259 2.398142 27 H 2.155865 2.781570 4.069420 3.045549 2.484442 28 H 1.084976 2.131783 2.644844 3.150721 3.827216 29 H 1.088823 2.146522 2.702844 2.560495 3.737506 30 H 2.158923 1.089518 2.056576 4.382418 4.814634 31 H 2.153887 1.082994 1.992068 4.741892 4.877337 32 H 2.629985 1.935126 0.947143 5.051416 6.037596 26 27 28 29 30 26 H 0.000000 27 H 1.742277 0.000000 28 H 3.056293 2.501083 0.000000 29 H 2.513099 3.050384 1.744471 0.000000 30 H 2.551021 3.119928 3.040612 2.503604 0.000000 31 H 3.090432 2.585668 2.481627 3.046556 1.748612 32 H 4.252063 4.545766 2.936232 2.496722 2.316129 31 32 31 H 0.000000 32 H 2.790917 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.703587 -1.644387 -0.223024 2 8 0 4.758208 -0.863387 0.199902 3 7 0 -1.185453 1.797397 0.551343 4 6 0 0.007962 1.428448 0.067563 5 6 0 0.706604 0.245217 0.376297 6 7 0 0.466501 -0.845394 1.199779 7 6 0 1.495516 -1.591727 1.051982 8 7 0 2.420455 -1.098675 0.170984 9 6 0 1.921625 0.091624 -0.258270 10 7 0 2.505687 0.931476 -1.105681 11 6 0 1.756810 1.992932 -1.313596 12 7 0 0.577171 2.277719 -0.794240 13 1 0 3.805792 -2.614729 0.237334 14 1 0 -1.497840 2.677458 0.203226 15 6 0 -2.012000 1.122565 1.535262 16 1 0 1.651459 -2.528134 1.548983 17 1 0 2.151667 2.728628 -1.991069 18 1 0 3.703108 -1.756940 -1.299365 19 1 0 4.743059 -0.043775 -0.281522 20 6 0 -3.333804 0.614390 0.956703 21 6 0 -3.167765 -0.476837 -0.101044 22 6 0 -4.503833 -1.006326 -0.608374 23 8 0 -4.352228 -1.967181 -1.619516 24 1 0 -1.448734 0.305284 1.954774 25 1 0 -2.218742 1.822121 2.339731 26 1 0 -3.931272 0.237651 1.784953 27 1 0 -3.887741 1.452529 0.536873 28 1 0 -2.605209 -0.098408 -0.948094 29 1 0 -2.589450 -1.299035 0.317379 30 1 0 -5.088644 -1.409291 0.217861 31 1 0 -5.082547 -0.203860 -1.048843 32 1 0 -3.891477 -2.718010 -1.271601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7796787 0.2447525 0.2183290 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1222.1484341086 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 285 RedAO= T EigKep= 6.53D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000054 -0.000003 0.000005 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) = -809.388345795 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0013 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 -0.000006690 0.000006687 -0.000005428 2 8 -0.000001789 0.000003552 0.000010018 3 7 0.000011981 0.000002616 -0.000026726 4 6 -0.000018258 -0.000004707 0.000015028 5 6 0.000032614 -0.000000649 -0.000007982 6 7 0.000002327 -0.000003211 -0.000002074 7 6 -0.000017255 -0.000003666 0.000004735 8 7 0.000010360 -0.000003704 -0.000003670 9 6 -0.000030806 0.000002694 0.000008313 10 7 0.000005712 0.000012146 0.000001850 11 6 -0.000009028 -0.000005168 0.000004632 12 7 0.000023387 0.000005663 -0.000004057 13 1 0.000003238 -0.000000413 -0.000000982 14 1 -0.000004042 -0.000005994 0.000008680 15 6 -0.000008816 -0.000008446 0.000003584 16 1 0.000004891 -0.000002429 -0.000001449 17 1 -0.000000100 0.000002711 -0.000001321 18 1 -0.000003276 0.000000926 -0.000000451 19 1 -0.000001128 -0.000005502 -0.000005717 20 6 -0.000006707 0.000006864 0.000004766 21 6 -0.000001275 0.000000213 -0.000009590 22 6 0.000000469 -0.000008445 0.000007090 23 8 0.000001594 -0.000002693 -0.000010023 24 1 -0.000000573 0.000003466 0.000001738 25 1 0.000006089 0.000003860 0.000004093 26 1 0.000003862 -0.000003197 -0.000002448 27 1 0.000000008 -0.000004251 0.000001519 28 1 0.000001438 -0.000000743 0.000000888 29 1 -0.000000309 0.000003663 0.000001251 30 1 -0.000001731 0.000003249 0.000001523 31 1 0.000002165 -0.000001802 -0.000002290 32 1 0.000001645 0.000006710 0.000004500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032614 RMS 0.000008127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025878 RMS 0.000004132 Search for a local minimum. Step number 41 out of a maximum of 176 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 34 35 36 37 38 39 40 41 DE= -9.97D-08 DEPred=-8.10D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.39D-03 DXMaxT set to 1.26D+00 ITU= 0 0 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00126 0.00169 0.00247 0.00312 0.00342 Eigenvalues --- 0.00362 0.00529 0.00676 0.00863 0.01727 Eigenvalues --- 0.01871 0.02165 0.02206 0.02314 0.02702 Eigenvalues --- 0.02824 0.03470 0.03557 0.03865 0.04612 Eigenvalues --- 0.04735 0.04770 0.04934 0.05459 0.05713 Eigenvalues --- 0.06005 0.07105 0.07307 0.08093 0.08291 Eigenvalues --- 0.08539 0.09800 0.11787 0.12215 0.12277 Eigenvalues --- 0.12372 0.13401 0.14070 0.14475 0.16085 Eigenvalues --- 0.16288 0.16561 0.17049 0.18168 0.19835 Eigenvalues --- 0.21574 0.21797 0.22207 0.22382 0.22860 Eigenvalues --- 0.23788 0.24331 0.25851 0.26483 0.27468 Eigenvalues --- 0.27768 0.28465 0.29080 0.29623 0.30424 Eigenvalues --- 0.33677 0.33734 0.33786 0.33823 0.33875 Eigenvalues --- 0.33975 0.34035 0.34109 0.34199 0.35444 Eigenvalues --- 0.36271 0.38183 0.38385 0.38998 0.39438 Eigenvalues --- 0.40042 0.40933 0.41706 0.43467 0.46173 Eigenvalues --- 0.48429 0.49891 0.49964 0.50997 0.52983 Eigenvalues --- 0.58931 0.63130 0.65178 0.71271 0.89345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 RFO step: Lambda=-3.08071273D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98963 0.29469 -0.48014 0.08605 0.10903 RFO-DIIS coefs: -0.00495 0.00569 Iteration 1 RMS(Cart)= 0.00040657 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60553 0.00000 -0.00003 0.00003 0.00000 2.60553 R2 2.73813 -0.00001 -0.00001 0.00000 -0.00001 2.73812 R3 2.03875 -0.00000 -0.00000 0.00001 0.00000 2.03875 R4 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R5 1.79650 -0.00001 -0.00000 -0.00000 -0.00000 1.79649 R6 2.53139 -0.00001 -0.00005 0.00003 -0.00002 2.53137 R7 1.88336 -0.00000 -0.00001 -0.00000 -0.00001 1.88336 R8 2.74282 0.00000 -0.00002 0.00003 0.00001 2.74283 R9 2.66140 -0.00000 -0.00005 0.00004 -0.00001 2.66139 R10 2.52684 0.00001 0.00004 0.00000 0.00004 2.52688 R11 2.62203 0.00001 -0.00001 0.00001 0.00001 2.62203 R12 2.60655 -0.00003 -0.00003 -0.00001 -0.00004 2.60651 R13 2.41835 -0.00001 -0.00001 0.00001 0.00001 2.41836 R14 2.58745 0.00000 0.00003 -0.00003 -0.00000 2.58745 R15 2.02491 0.00000 -0.00001 0.00001 -0.00000 2.02491 R16 2.57024 0.00001 -0.00001 0.00002 0.00001 2.57025 R17 2.51027 0.00001 0.00001 -0.00000 0.00001 2.51028 R18 2.48608 -0.00000 0.00004 -0.00002 0.00002 2.48610 R19 2.49443 -0.00001 0.00004 -0.00005 -0.00002 2.49441 R20 2.03190 0.00000 0.00001 -0.00001 -0.00000 2.03190 R21 2.89081 0.00000 0.00003 -0.00001 0.00002 2.89083 R22 2.03636 -0.00000 0.00002 -0.00003 -0.00001 2.03635 R23 2.05215 0.00000 -0.00002 0.00002 0.00000 2.05216 R24 2.88898 0.00001 0.00003 -0.00001 0.00002 2.88900 R25 2.05703 -0.00000 -0.00003 0.00002 -0.00001 2.05702 R26 2.05761 -0.00000 -0.00000 -0.00001 -0.00001 2.05761 R27 2.88009 -0.00000 -0.00001 -0.00001 -0.00001 2.88008 R28 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R29 2.05758 -0.00000 -0.00002 0.00001 -0.00001 2.05757 R30 2.65144 0.00001 0.00001 -0.00000 0.00001 2.65145 R31 2.05889 0.00000 0.00001 -0.00001 0.00000 2.05890 R32 2.04656 -0.00000 -0.00001 0.00001 -0.00000 2.04656 R33 1.78984 -0.00001 0.00001 -0.00001 -0.00000 1.78984 A1 1.96125 -0.00001 0.00002 -0.00003 -0.00000 1.96125 A2 1.88191 -0.00000 -0.00003 0.00004 0.00001 1.88192 A3 1.94370 0.00000 -0.00002 0.00003 0.00001 1.94371 A4 1.88242 0.00000 -0.00004 0.00003 -0.00001 1.88240 A5 1.88518 -0.00000 0.00006 -0.00006 -0.00000 1.88518 A6 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A7 1.89740 -0.00000 -0.00005 0.00006 0.00000 1.89741 A8 1.97829 0.00000 0.00006 -0.00004 0.00002 1.97831 A9 2.24478 -0.00000 -0.00006 0.00005 -0.00001 2.24477 A10 2.05878 -0.00000 -0.00000 -0.00003 -0.00003 2.05875 A11 2.20705 -0.00001 -0.00003 0.00002 -0.00001 2.20704 A12 2.02314 0.00001 -0.00000 0.00002 0.00001 2.02316 A13 2.05299 0.00000 0.00003 -0.00004 -0.00001 2.05299 A14 2.35270 -0.00001 -0.00004 0.00001 -0.00003 2.35268 A15 2.01494 0.00000 0.00002 -0.00000 0.00002 2.01495 A16 1.91553 0.00000 0.00002 -0.00000 0.00001 1.91554 A17 1.82421 0.00000 -0.00001 0.00000 -0.00001 1.82421 A18 1.99049 -0.00001 -0.00001 -0.00000 -0.00001 1.99048 A19 2.18108 0.00001 0.00001 -0.00000 0.00001 2.18109 A20 2.11158 -0.00000 -0.00000 0.00000 -0.00000 2.11158 A21 2.26212 -0.00000 0.00003 -0.00002 0.00001 2.26213 A22 2.17556 0.00000 -0.00003 0.00001 -0.00002 2.17554 A23 1.84466 0.00000 -0.00000 0.00001 0.00001 1.84467 A24 1.84972 -0.00000 0.00000 -0.00001 -0.00001 1.84972 A25 2.22735 -0.00000 -0.00001 0.00001 0.00000 2.22735 A26 2.20605 0.00000 0.00001 -0.00000 0.00000 2.20605 A27 1.93976 0.00000 0.00000 -0.00001 -0.00000 1.93976 A28 2.24031 0.00000 -0.00000 0.00001 0.00000 2.24031 A29 2.02928 0.00000 -0.00002 0.00001 -0.00001 2.02927 A30 2.01359 -0.00000 0.00003 -0.00002 0.00001 2.01360 A31 2.09091 -0.00000 -0.00004 0.00003 -0.00001 2.09090 A32 1.97156 -0.00001 -0.00004 0.00003 -0.00001 1.97156 A33 1.89533 0.00000 -0.00013 0.00014 0.00001 1.89534 A34 1.88713 -0.00000 0.00005 -0.00011 -0.00006 1.88707 A35 1.92511 0.00000 -0.00001 0.00001 -0.00001 1.92510 A36 1.90675 0.00001 0.00012 -0.00008 0.00004 1.90679 A37 1.87516 -0.00000 0.00002 0.00000 0.00002 1.87518 A38 1.98772 -0.00001 -0.00009 0.00004 -0.00005 1.98766 A39 1.87702 0.00000 -0.00003 0.00005 0.00002 1.87704 A40 1.90678 0.00000 0.00008 -0.00009 -0.00001 1.90677 A41 1.91667 0.00000 -0.00004 0.00003 -0.00000 1.91667 A42 1.91550 0.00000 0.00005 -0.00002 0.00003 1.91553 A43 1.85517 0.00000 0.00005 -0.00002 0.00003 1.85520 A44 1.96393 0.00001 0.00004 0.00001 0.00005 1.96398 A45 1.92571 -0.00000 -0.00003 0.00001 -0.00002 1.92570 A46 1.90795 -0.00000 -0.00002 -0.00001 -0.00003 1.90792 A47 1.89213 -0.00000 0.00004 -0.00004 -0.00000 1.89213 A48 1.90837 -0.00000 -0.00001 0.00001 -0.00000 1.90836 A49 1.86294 0.00000 -0.00002 0.00001 -0.00001 1.86293 A50 1.96393 0.00000 -0.00002 0.00001 -0.00001 1.96392 A51 1.92474 0.00000 0.00003 -0.00001 0.00002 1.92477 A52 1.92453 0.00000 -0.00004 0.00004 -0.00000 1.92453 A53 1.92968 0.00000 0.00002 -0.00001 0.00002 1.92969 A54 1.84634 -0.00000 -0.00000 -0.00002 -0.00003 1.84631 A55 1.87094 -0.00000 0.00000 -0.00001 -0.00001 1.87093 A56 1.90786 -0.00000 0.00001 -0.00004 -0.00002 1.90784 D1 -1.19282 -0.00000 -0.00017 -0.00003 -0.00019 -1.19302 D2 3.01820 -0.00000 -0.00012 -0.00006 -0.00018 3.01802 D3 0.92493 -0.00000 -0.00009 -0.00011 -0.00019 0.92474 D4 -1.97571 0.00000 -0.00006 0.00008 0.00002 -1.97569 D5 1.11510 0.00000 0.00000 0.00002 0.00003 1.11513 D6 0.09615 -0.00000 -0.00011 0.00013 0.00002 0.09617 D7 -3.09623 -0.00000 -0.00004 0.00007 0.00003 -3.09620 D8 2.15657 -0.00000 -0.00010 0.00011 0.00001 2.15658 D9 -1.03581 -0.00000 -0.00003 0.00005 0.00002 -1.03579 D10 3.13765 -0.00000 0.00004 -0.00018 -0.00015 3.13751 D11 -0.00623 -0.00000 -0.00004 -0.00027 -0.00030 -0.00653 D12 0.05334 0.00000 0.00004 0.00024 0.00028 0.05362 D13 -3.09054 -0.00000 -0.00003 0.00015 0.00012 -3.09042 D14 -1.99824 0.00000 0.00036 -0.00028 0.00009 -1.99815 D15 0.14311 -0.00000 0.00023 -0.00014 0.00009 0.14320 D16 2.17265 -0.00000 0.00021 -0.00013 0.00008 2.17273 D17 1.20289 0.00001 0.00037 0.00016 0.00053 1.20342 D18 -2.93894 0.00000 0.00024 0.00029 0.00053 -2.93841 D19 -0.90940 0.00000 0.00021 0.00031 0.00053 -0.90888 D20 -0.01026 -0.00000 -0.00006 -0.00009 -0.00014 -0.01040 D21 3.13784 -0.00000 -0.00008 -0.00008 -0.00016 3.13768 D22 3.13366 0.00000 0.00002 -0.00000 0.00002 3.13367 D23 -0.00143 0.00000 -0.00001 0.00001 0.00000 -0.00143 D24 3.13627 0.00000 0.00003 0.00010 0.00012 3.13640 D25 -0.00740 -0.00000 -0.00004 0.00002 -0.00002 -0.00741 D26 -3.13178 -0.00000 -0.00012 0.00000 -0.00011 -3.13190 D27 0.00357 -0.00000 -0.00009 -0.00001 -0.00010 0.00347 D28 -3.13943 0.00000 0.00007 0.00005 0.00012 -3.13931 D29 0.01423 -0.00000 0.00001 -0.00001 0.00000 0.01424 D30 0.00706 0.00000 0.00005 0.00006 0.00011 0.00717 D31 -3.12246 -0.00000 -0.00001 0.00000 -0.00001 -3.12247 D32 -0.01336 -0.00000 0.00011 -0.00005 0.00006 -0.01331 D33 3.13660 0.00000 0.00001 0.00002 0.00003 3.13663 D34 3.11630 0.00000 -0.00002 0.00004 0.00002 3.11632 D35 0.01810 0.00000 -0.00008 0.00009 0.00001 0.01810 D36 -0.03329 0.00000 0.00007 -0.00003 0.00004 -0.03325 D37 -3.13149 0.00000 0.00001 0.00002 0.00003 -3.13146 D38 -3.11518 -0.00000 -0.00004 -0.00004 -0.00008 -3.11525 D39 0.01454 -0.00000 0.00002 0.00002 0.00003 0.01457 D40 -0.01422 -0.00000 0.00001 -0.00008 -0.00007 -0.01429 D41 3.11550 -0.00000 0.00007 -0.00003 0.00004 3.11554 D42 -0.01567 0.00000 0.00003 -0.00002 0.00001 -0.01566 D43 3.14034 -0.00000 -0.00004 -0.00009 -0.00013 3.14022 D44 0.00524 -0.00000 -0.00009 0.00006 -0.00003 0.00521 D45 -3.13926 0.00000 -0.00006 0.00010 0.00003 -3.13923 D46 0.00582 0.00000 0.00010 -0.00006 0.00004 0.00586 D47 -3.13288 -0.00000 0.00007 -0.00010 -0.00003 -3.13290 D48 1.13291 -0.00000 -0.00013 -0.00006 -0.00019 1.13271 D49 -3.02218 -0.00000 -0.00026 0.00004 -0.00022 -3.02240 D50 -1.01563 -0.00000 -0.00019 0.00001 -0.00018 -1.01581 D51 -0.99175 0.00000 0.00007 -0.00027 -0.00020 -0.99196 D52 1.13635 -0.00000 -0.00006 -0.00017 -0.00023 1.13612 D53 -3.14029 0.00000 0.00001 -0.00020 -0.00019 -3.14048 D54 -3.04916 -0.00000 -0.00001 -0.00023 -0.00024 -3.04940 D55 -0.92105 -0.00000 -0.00015 -0.00012 -0.00027 -0.92132 D56 1.08549 -0.00000 -0.00007 -0.00016 -0.00023 1.08526 D57 3.09443 0.00000 0.00022 0.00004 0.00026 3.09468 D58 -1.07305 0.00000 0.00027 0.00001 0.00028 -1.07278 D59 0.97055 0.00000 0.00022 0.00002 0.00024 0.97079 D60 0.98837 0.00000 0.00035 -0.00008 0.00027 0.98865 D61 3.10408 0.00000 0.00040 -0.00011 0.00029 3.10437 D62 -1.13550 0.00000 0.00036 -0.00010 0.00026 -1.13524 D63 -1.04498 -0.00000 0.00029 -0.00007 0.00022 -1.04476 D64 1.07073 -0.00000 0.00034 -0.00010 0.00024 1.07097 D65 3.11433 -0.00000 0.00030 -0.00009 0.00021 3.11454 D66 3.09738 -0.00000 0.00014 -0.00002 0.00012 3.09750 D67 -1.02231 0.00000 0.00018 -0.00003 0.00016 -1.02215 D68 1.04056 0.00000 0.00018 -0.00002 0.00016 1.04072 D69 0.96260 -0.00000 0.00012 -0.00001 0.00011 0.96271 D70 3.12610 0.00000 0.00017 -0.00002 0.00015 3.12625 D71 -1.09422 0.00000 0.00017 -0.00002 0.00015 -1.09407 D72 -1.06216 -0.00000 0.00013 -0.00001 0.00012 -1.06204 D73 1.10134 0.00000 0.00017 -0.00002 0.00015 1.10149 D74 -3.11899 0.00000 0.00017 -0.00002 0.00016 -3.11883 D75 1.09407 -0.00000 -0.00021 -0.00012 -0.00033 1.09374 D76 -1.06669 -0.00000 -0.00026 -0.00011 -0.00037 -1.06706 D77 -3.08665 -0.00000 -0.00027 -0.00009 -0.00036 -3.08701 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-1.455557D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3788 -DE/DX = 0.0 ! ! R2 R(1,8) 1.449 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0789 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,19) 0.9507 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3396 -DE/DX = 0.0 ! ! R7 R(3,14) 0.9966 -DE/DX = 0.0 ! ! R8 R(3,15) 1.4514 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4084 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3371 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3875 -DE/DX = 0.0 ! ! R12 R(5,9) 1.3793 -DE/DX = 0.0 ! ! R13 R(6,7) 1.2797 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3692 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0715 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3601 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3284 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3156 -DE/DX = 0.0 ! ! R19 R(11,12) 1.32 -DE/DX = 0.0 ! ! R20 R(11,17) 1.0752 -DE/DX = 0.0 ! ! R21 R(15,20) 1.5298 -DE/DX = 0.0 ! ! R22 R(15,24) 1.0776 -DE/DX = 0.0 ! ! R23 R(15,25) 1.086 -DE/DX = 0.0 ! ! R24 R(20,21) 1.5288 -DE/DX = 0.0 ! ! R25 R(20,26) 1.0885 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0888 -DE/DX = 0.0 ! ! R27 R(21,22) 1.5241 -DE/DX = 0.0 ! ! R28 R(21,28) 1.085 -DE/DX = 0.0 ! ! R29 R(21,29) 1.0888 -DE/DX = 0.0 ! ! R30 R(22,23) 1.4031 -DE/DX = 0.0 ! ! R31 R(22,30) 1.0895 -DE/DX = 0.0 ! ! R32 R(22,31) 1.083 -DE/DX = 0.0 ! ! R33 R(23,32) 0.9471 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.3714 -DE/DX = 0.0 ! ! A2 A(2,1,13) 107.8253 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.3661 -DE/DX = 0.0 ! ! A4 A(8,1,13) 107.8545 -DE/DX = 0.0 ! ! A5 A(8,1,18) 108.0128 -DE/DX = 0.0 ! ! A6 A(13,1,18) 109.323 -DE/DX = 0.0 ! ! A7 A(1,2,19) 108.7132 -DE/DX = 0.0 ! ! A8 A(4,3,14) 113.3477 -DE/DX = 0.0 ! ! A9 A(4,3,15) 128.6165 -DE/DX = 0.0 ! ! A10 A(14,3,15) 117.9594 -DE/DX = 0.0 ! ! A11 A(3,4,5) 126.4544 -DE/DX = 0.0 ! ! A12 A(3,4,12) 115.9176 -DE/DX = 0.0 ! ! A13 A(5,4,12) 117.6279 -DE/DX = 0.0 ! ! A14 A(4,5,6) 134.8001 -DE/DX = 0.0 ! ! A15 A(4,5,9) 115.4473 -DE/DX = 0.0 ! ! A16 A(6,5,9) 109.7518 -DE/DX = 0.0 ! ! A17 A(5,6,7) 104.5197 -DE/DX = 0.0 ! ! A18 A(6,7,8) 114.0466 -DE/DX = 0.0 ! ! A19 A(6,7,16) 124.9668 -DE/DX = 0.0 ! ! A20 A(8,7,16) 120.9849 -DE/DX = 0.0 ! ! A21 A(1,8,7) 129.6099 -DE/DX = 0.0 ! ! A22 A(1,8,9) 124.6503 -DE/DX = 0.0 ! ! A23 A(7,8,9) 105.6912 -DE/DX = 0.0 ! ! A24 A(5,9,8) 105.9814 -DE/DX = 0.0 ! ! A25 A(5,9,10) 127.6175 -DE/DX = 0.0 ! ! A26 A(8,9,10) 126.3971 -DE/DX = 0.0 ! ! A27 A(9,10,11) 111.1401 -DE/DX = 0.0 ! ! A28 A(10,11,12) 128.3603 -DE/DX = 0.0 ! ! A29 A(10,11,17) 116.2693 -DE/DX = 0.0 ! ! A30 A(12,11,17) 115.3702 -DE/DX = 0.0 ! ! A31 A(4,12,11) 119.8004 -DE/DX = 0.0 ! ! A32 A(3,15,20) 112.9623 -DE/DX = 0.0 ! ! A33 A(3,15,24) 108.5944 -DE/DX = 0.0 ! ! A34 A(3,15,25) 108.1247 -DE/DX = 0.0 ! ! A35 A(20,15,24) 110.3005 -DE/DX = 0.0 ! ! A36 A(20,15,25) 109.2487 -DE/DX = 0.0 ! ! A37 A(24,15,25) 107.4389 -DE/DX = 0.0 ! ! A38 A(15,20,21) 113.8878 -DE/DX = 0.0 ! ! A39 A(15,20,26) 107.5456 -DE/DX = 0.0 ! ! A40 A(15,20,27) 109.2507 -DE/DX = 0.0 ! ! A41 A(21,20,26) 109.8173 -DE/DX = 0.0 ! ! A42 A(21,20,27) 109.7501 -DE/DX = 0.0 ! ! A43 A(26,20,27) 106.2933 -DE/DX = 0.0 ! ! A44 A(20,21,22) 112.5249 -DE/DX = 0.0 ! ! A45 A(20,21,28) 110.3353 -DE/DX = 0.0 ! ! A46 A(20,21,29) 109.3174 -DE/DX = 0.0 ! ! A47 A(22,21,28) 108.411 -DE/DX = 0.0 ! ! A48 A(22,21,29) 109.3413 -DE/DX = 0.0 ! ! A49 A(28,21,29) 106.7386 -DE/DX = 0.0 ! ! A50 A(21,22,23) 112.5249 -DE/DX = 0.0 ! ! A51 A(21,22,30) 110.2797 -DE/DX = 0.0 ! ! A52 A(21,22,31) 110.2676 -DE/DX = 0.0 ! ! A53 A(23,22,30) 110.5622 -DE/DX = 0.0 ! ! A54 A(23,22,31) 105.7873 -DE/DX = 0.0 ! ! A55 A(30,22,31) 107.197 -DE/DX = 0.0 ! ! A56 A(22,23,32) 109.3125 -DE/DX = 0.0 ! ! D1 D(8,1,2,19) -68.3437 -DE/DX = 0.0 ! ! D2 D(13,1,2,19) 172.9304 -DE/DX = 0.0 ! ! D3 D(18,1,2,19) 52.9948 -DE/DX = 0.0 ! ! D4 D(2,1,8,7) -113.1997 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 63.8906 -DE/DX = 0.0 ! ! D6 D(13,1,8,7) 5.5091 -DE/DX = 0.0 ! ! D7 D(13,1,8,9) -177.4007 -DE/DX = 0.0 ! ! D8 D(18,1,8,7) 123.5624 -DE/DX = 0.0 ! ! D9 D(18,1,8,9) -59.3473 -DE/DX = 0.0 ! ! D10 D(14,3,4,5) 179.7744 -DE/DX = 0.0 ! ! D11 D(14,3,4,12) -0.3568 -DE/DX = 0.0 ! ! D12 D(15,3,4,5) 3.0562 -DE/DX = 0.0 ! ! D13 D(15,3,4,12) -177.0749 -DE/DX = 0.0 ! ! D14 D(4,3,15,20) -114.4908 -DE/DX = 0.0 ! ! D15 D(4,3,15,24) 8.1995 -DE/DX = 0.0 ! ! D16 D(4,3,15,25) 124.4837 -DE/DX = 0.0 ! ! D17 D(14,3,15,20) 68.9207 -DE/DX = 0.0 ! ! D18 D(14,3,15,24) -168.3891 -DE/DX = 0.0 ! ! D19 D(14,3,15,25) -52.1049 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -0.5877 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) 179.7849 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 179.5454 -DE/DX = 0.0 ! ! D23 D(12,4,5,9) -0.082 -DE/DX = 0.0 ! ! D24 D(3,4,12,11) 179.6952 -DE/DX = 0.0 ! ! D25 D(5,4,12,11) -0.4238 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.4378 -DE/DX = 0.0 ! ! D27 D(9,5,6,7) 0.2046 -DE/DX = 0.0 ! ! D28 D(4,5,9,8) -179.8762 -DE/DX = 0.0 ! ! D29 D(4,5,9,10) 0.8154 -DE/DX = 0.0 ! ! D30 D(6,5,9,8) 0.4047 -DE/DX = 0.0 ! ! D31 D(6,5,9,10) -178.9036 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -0.7657 -DE/DX = 0.0 ! ! D33 D(5,6,7,16) 179.7137 -DE/DX = 0.0 ! ! D34 D(6,7,8,1) 178.5508 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 1.0368 -DE/DX = 0.0 ! ! D36 D(16,7,8,1) -1.9074 -DE/DX = 0.0 ! ! D37 D(16,7,8,9) -179.4214 -DE/DX = 0.0 ! ! D38 D(1,8,9,5) -178.4865 -DE/DX = 0.0 ! ! D39 D(1,8,9,10) 0.8329 -DE/DX = 0.0 ! ! D40 D(7,8,9,5) -0.8146 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 178.5048 -DE/DX = 0.0 ! ! D42 D(5,9,10,11) -0.8977 -DE/DX = 0.0 ! ! D43 D(8,9,10,11) 179.9284 -DE/DX = 0.0 ! ! D44 D(9,10,11,12) 0.3005 -DE/DX = 0.0 ! ! D45 D(9,10,11,17) -179.8666 -DE/DX = 0.0 ! ! D46 D(10,11,12,4) 0.3336 -DE/DX = 0.0 ! ! D47 D(17,11,12,4) -179.5007 -DE/DX = 0.0 ! ! D48 D(3,15,20,21) 64.9107 -DE/DX = 0.0 ! ! D49 D(3,15,20,26) -173.1579 -DE/DX = 0.0 ! ! D50 D(3,15,20,27) -58.1915 -DE/DX = 0.0 ! ! D51 D(24,15,20,21) -56.8233 -DE/DX = 0.0 ! ! D52 D(24,15,20,26) 65.108 -DE/DX = 0.0 ! ! D53 D(24,15,20,27) -179.9255 -DE/DX = 0.0 ! ! D54 D(25,15,20,21) -174.7039 -DE/DX = 0.0 ! ! D55 D(25,15,20,26) -52.7725 -DE/DX = 0.0 ! ! D56 D(25,15,20,27) 62.1939 -DE/DX = 0.0 ! ! D57 D(15,20,21,22) 177.2975 -DE/DX = 0.0 ! ! D58 D(15,20,21,28) -61.4814 -DE/DX = 0.0 ! ! D59 D(15,20,21,29) 55.6083 -DE/DX = 0.0 ! ! D60 D(26,20,21,22) 56.6297 -DE/DX = 0.0 ! ! D61 D(26,20,21,28) 177.8507 -DE/DX = 0.0 ! ! D62 D(26,20,21,29) -65.0595 -DE/DX = 0.0 ! ! D63 D(27,20,21,22) -59.873 -DE/DX = 0.0 ! ! D64 D(27,20,21,28) 61.3481 -DE/DX = 0.0 ! ! D65 D(27,20,21,29) 178.4378 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 177.467 -DE/DX = 0.0 ! ! D67 D(20,21,22,30) -58.5738 -DE/DX = 0.0 ! ! D68 D(20,21,22,31) 59.6195 -DE/DX = 0.0 ! ! D69 D(28,21,22,23) 55.1532 -DE/DX = 0.0 ! ! D70 D(28,21,22,30) 179.1124 -DE/DX = 0.0 ! ! D71 D(28,21,22,31) -62.6943 -DE/DX = 0.0 ! ! D72 D(29,21,22,23) -60.8573 -DE/DX = 0.0 ! ! D73 D(29,21,22,30) 63.1019 -DE/DX = 0.0 ! ! D74 D(29,21,22,31) -178.7049 -DE/DX = 0.0 ! ! D75 D(21,22,23,32) 62.6856 -DE/DX = 0.0 ! ! D76 D(30,22,23,32) -61.1169 -DE/DX = 0.0 ! ! D77 D(31,22,23,32) -176.8522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.359676 -4.939879 0.238766 2 8 0 7.102454 -5.238867 1.361236 3 7 0 2.653693 -0.508643 1.964476 4 6 0 3.814861 -1.127603 1.713509 5 6 0 3.975550 -2.432640 1.209019 6 7 0 3.109194 -3.450602 0.837018 7 6 0 3.876424 -4.405593 0.466776 8 7 0 5.211255 -4.110144 0.542312 9 6 0 5.280424 -2.843064 1.031829 10 7 0 6.388367 -2.159000 1.294702 11 6 0 6.107169 -0.959784 1.756810 12 7 0 4.920969 -0.421634 1.970606 13 1 0 5.997096 -5.868256 -0.174260 14 1 0 2.767489 0.414395 2.322706 15 6 0 1.304553 -1.029929 1.842996 16 1 0 3.541939 -5.361175 0.115820 17 1 0 6.947352 -0.332682 1.995487 18 1 0 6.956552 -4.426502 -0.503771 19 1 0 7.518638 -4.442840 1.672517 20 6 0 0.488615 -0.326742 0.756759 21 6 0 1.026343 -0.541616 -0.658109 22 6 0 0.154179 0.116866 -1.720441 23 8 0 0.677779 -0.031878 -3.013635 24 1 0 1.361449 -2.087151 1.642369 25 1 0 0.807274 -0.906676 2.800500 26 1 0 -0.533242 -0.695917 0.823210 27 1 0 0.443205 0.738995 0.975213 28 1 0 2.031470 -0.142256 -0.744156 29 1 0 1.094954 -1.609539 -0.859032 30 1 0 -0.861286 -0.274888 -1.671350 31 1 0 0.094256 1.184330 -1.547800 32 1 0 0.706348 -0.952085 -3.236081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378787 0.000000 3 N 6.028950 6.521533 0.000000 4 C 4.815018 5.275875 1.339555 0.000000 5 C 3.593285 4.204237 2.453525 1.408351 0.000000 6 N 3.625119 4.406679 3.183357 2.581187 1.387517 7 C 2.550292 3.449880 4.350218 3.507613 2.110283 8 N 1.448955 2.349741 4.640526 3.495307 2.187575 9 C 2.488044 3.027899 3.635804 2.356983 1.379326 10 N 2.974746 3.162266 4.137640 2.803946 2.429796 11 C 4.267244 4.411080 3.489003 2.298850 2.648240 12 N 5.048136 5.323151 2.268953 1.337148 2.349037 13 H 1.078860 1.993915 6.669182 5.549740 4.219427 14 H 6.776051 7.188583 0.996633 1.961089 3.287145 15 C 6.589046 7.180732 1.451439 2.515542 3.082815 16 H 2.851710 3.774028 5.268166 4.533236 3.155855 17 H 4.965651 4.949443 4.297374 3.244057 3.722897 18 H 1.082210 2.039479 6.321112 5.066487 3.974357 19 H 1.909419 0.950665 6.263452 4.970960 4.099904 20 C 7.484564 8.260583 2.485806 3.552557 4.098543 21 C 6.970906 7.941098 3.086634 3.707261 3.969881 22 C 8.241199 9.298341 4.496382 5.171200 5.448357 23 O 8.182331 9.355676 5.377094 5.778217 5.871095 24 H 5.923718 6.555264 2.065269 2.635342 2.672205 25 H 7.325188 7.776159 2.065582 3.205611 3.859968 26 H 8.115732 8.901221 3.390298 4.459259 4.847088 27 H 8.233868 8.957089 2.724243 3.923943 4.753040 28 H 6.535800 7.491528 2.803228 3.192414 3.583322 29 H 6.325632 7.361499 3.407908 3.774669 3.640352 30 H 8.806417 9.861989 5.062505 5.835302 6.028881 31 H 8.941658 9.941569 4.664007 5.461142 5.978877 32 H 7.741910 8.967831 5.570869 5.847401 5.713023 6 7 8 9 10 6 N 0.000000 7 C 1.279738 0.000000 8 N 2.222725 1.369222 0.000000 9 C 2.263027 2.175316 1.360111 0.000000 10 N 3.553968 3.470231 2.399719 1.328376 0.000000 11 C 4.004752 4.302791 3.493199 2.180791 1.315574 12 N 3.707046 4.384576 3.966030 2.621799 2.372455 13 H 3.899707 2.654724 2.054745 3.334675 4.008681 14 H 4.154785 5.282661 5.441806 4.311874 4.559596 15 C 3.182511 4.461346 5.142162 4.444435 5.236468 16 H 2.087507 1.071535 2.129223 3.194102 4.443630 17 H 5.078871 5.325050 4.403972 3.163748 2.034453 18 H 4.189542 3.229488 2.059232 2.770334 2.949391 19 H 4.596280 3.836785 2.590765 2.824777 2.576079 20 C 4.078281 5.310213 6.055035 5.419315 6.201099 21 C 3.877611 4.931393 5.629288 5.123452 5.931332 22 C 5.291459 6.252333 6.968622 6.527984 7.289428 23 O 5.694469 6.440029 7.058996 6.741876 7.463058 24 H 2.358432 3.616945 4.485937 4.037639 5.039439 25 H 3.952930 5.206570 5.895479 5.185255 5.914757 26 H 4.566818 5.773552 6.688430 6.201007 7.090247 27 H 4.967828 6.205826 6.814386 6.019389 6.621586 28 H 3.821877 4.800651 5.245014 4.583033 5.216009 29 H 3.212983 4.160800 5.016047 4.755534 5.741141 30 H 5.669372 6.639293 7.515667 7.184937 8.056353 31 H 6.021611 7.043476 7.654000 7.054838 7.672908 32 H 5.348494 5.973880 6.674113 6.535521 7.366816 11 12 13 14 15 11 C 0.000000 12 N 1.319994 0.000000 13 H 5.275817 5.951822 0.000000 14 H 3.655417 2.336750 7.492457 0.000000 15 C 4.803901 3.669437 7.035531 2.111012 0.000000 16 H 5.352149 5.453532 2.523702 6.231158 5.171917 17 H 1.075235 2.028487 6.021077 4.258691 5.687757 18 H 4.224905 5.128850 1.762892 6.997965 6.999223 19 H 3.759127 4.796544 2.785226 6.825607 7.091677 20 C 5.741863 4.596541 7.868833 2.862645 1.529751 21 C 5.641054 4.700281 7.301752 3.582011 2.563469 22 C 6.977718 6.052776 8.506001 4.823376 3.916195 23 O 7.286730 6.557380 8.391692 5.748268 4.997581 24 H 4.879130 3.943586 6.251889 2.949160 1.077594 25 H 5.401943 4.224509 7.771790 2.411630 1.085952 26 H 6.710909 5.580338 8.390075 3.791584 2.128150 27 H 5.964665 4.731621 8.707626 2.706177 2.150362 28 H 4.851237 3.974568 6.988422 3.202691 2.830146 29 H 5.690967 4.904728 6.529669 4.125184 2.771432 30 H 7.796200 6.835192 8.975770 5.440184 4.196615 31 H 7.188379 6.185100 9.298877 4.766528 4.226731 32 H 7.355127 6.719672 7.844456 6.084051 5.114776 16 17 18 19 20 16 H 0.000000 17 H 6.357337 0.000000 18 H 3.594035 4.796430 0.000000 19 H 4.368155 4.162220 2.247763 0.000000 20 C 5.922762 6.576455 7.760875 8.197689 0.000000 21 C 5.491387 6.491808 7.091088 7.924724 1.528782 22 C 6.697590 7.756121 8.270113 9.302599 2.538731 23 O 6.811631 8.030525 8.064436 9.392229 3.786634 24 H 4.219493 5.865592 6.433013 6.592508 2.155269 25 H 5.876093 6.219169 7.817993 7.669368 2.148196 26 H 6.234752 7.580598 8.472023 8.921521 1.088531 27 H 6.895852 6.670335 8.443544 8.797693 1.088843 28 H 5.500744 5.630968 6.532150 7.378641 2.160366 29 H 4.583977 6.635451 6.513051 7.463247 2.150348 30 H 6.960797 8.626927 8.928479 9.938632 2.778604 31 H 7.582730 7.862642 8.925388 9.856822 2.783855 32 H 6.222209 8.167196 7.655204 9.093239 4.047373 21 22 23 24 25 21 C 0.000000 22 C 1.524080 0.000000 23 O 2.435125 1.403080 0.000000 24 H 2.791625 4.198057 5.135165 0.000000 25 H 3.484715 4.681141 5.881005 1.744105 0.000000 26 H 2.156484 2.757412 4.077855 2.489259 2.398142 27 H 2.155865 2.781570 4.069420 3.045549 2.484442 28 H 1.084976 2.131783 2.644844 3.150721 3.827216 29 H 1.088823 2.146522 2.702844 2.560495 3.737506 30 H 2.158923 1.089518 2.056576 4.382418 4.814634 31 H 2.153887 1.082994 1.992068 4.741892 4.877337 32 H 2.629985 1.935126 0.947143 5.051416 6.037596 26 27 28 29 30 26 H 0.000000 27 H 1.742277 0.000000 28 H 3.056293 2.501083 0.000000 29 H 2.513099 3.050384 1.744471 0.000000 30 H 2.551021 3.119928 3.040612 2.503604 0.000000 31 H 3.090432 2.585668 2.481627 3.046556 1.748612 32 H 4.252063 4.545766 2.936232 2.496722 2.316129 31 32 31 H 0.000000 32 H 2.790917 0.000000 Stoichiometry C10H15N5O2 Framework group C1[X(C10H15N5O2)] Deg. of freedom 90 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 3.703587 -1.644387 -0.223024 2 8 0 4.758208 -0.863387 0.199902 3 7 0 -1.185453 1.797397 0.551343 4 6 0 0.007962 1.428448 0.067563 5 6 0 0.706604 0.245217 0.376297 6 7 0 0.466501 -0.845394 1.199779 7 6 0 1.495516 -1.591727 1.051982 8 7 0 2.420455 -1.098675 0.170984 9 6 0 1.921625 0.091624 -0.258270 10 7 0 2.505687 0.931476 -1.105681 11 6 0 1.756810 1.992932 -1.313596 12 7 0 0.577171 2.277719 -0.794240 13 1 0 3.805792 -2.614729 0.237334 14 1 0 -1.497840 2.677458 0.203226 15 6 0 -2.012000 1.122565 1.535262 16 1 0 1.651459 -2.528134 1.548983 17 1 0 2.151667 2.728628 -1.991069 18 1 0 3.703108 -1.756940 -1.299365 19 1 0 4.743059 -0.043775 -0.281522 20 6 0 -3.333804 0.614390 0.956703 21 6 0 -3.167765 -0.476837 -0.101044 22 6 0 -4.503833 -1.006326 -0.608374 23 8 0 -4.352228 -1.967181 -1.619516 24 1 0 -1.448734 0.305284 1.954774 25 1 0 -2.218742 1.822121 2.339731 26 1 0 -3.931272 0.237651 1.784953 27 1 0 -3.887741 1.452529 0.536873 28 1 0 -2.605209 -0.098408 -0.948094 29 1 0 -2.589450 -1.299035 0.317379 30 1 0 -5.088644 -1.409291 0.217861 31 1 0 -5.082547 -0.203860 -1.048843 32 1 0 -3.891477 -2.718010 -1.271601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7796787 0.2447525 0.2183290 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57677 -20.55318 -15.62758 -15.58777 -15.56676 Alpha occ. eigenvalues -- -15.55764 -15.54801 -11.33935 -11.33821 -11.31689 Alpha occ. eigenvalues -- -11.31165 -11.30852 -11.26857 -11.26410 -11.25219 Alpha occ. eigenvalues -- -11.22885 -11.21707 -1.40992 -1.36991 -1.36037 Alpha occ. eigenvalues -- -1.31420 -1.26504 -1.20535 -1.16658 -1.07544 Alpha occ. eigenvalues -- -1.04506 -0.98234 -0.96642 -0.89998 -0.88257 Alpha occ. eigenvalues -- -0.86101 -0.81816 -0.81322 -0.75432 -0.74461 Alpha occ. eigenvalues -- -0.72360 -0.69690 -0.69521 -0.66662 -0.64916 Alpha occ. eigenvalues -- -0.64435 -0.63606 -0.62764 -0.61771 -0.60653 Alpha occ. eigenvalues -- -0.59878 -0.58101 -0.57075 -0.55295 -0.53479 Alpha occ. eigenvalues -- -0.53015 -0.50537 -0.49926 -0.48856 -0.48342 Alpha occ. eigenvalues -- -0.47250 -0.46632 -0.44182 -0.43104 -0.40918 Alpha occ. eigenvalues -- -0.40482 -0.36683 -0.30619 Alpha virt. eigenvalues -- 0.13089 0.15711 0.20609 0.22490 0.22983 Alpha virt. eigenvalues -- 0.24039 0.25372 0.26337 0.27540 0.28914 Alpha virt. eigenvalues -- 0.29409 0.30054 0.30421 0.30611 0.32840 Alpha virt. eigenvalues -- 0.33397 0.34197 0.35491 0.36658 0.36871 Alpha virt. eigenvalues -- 0.38318 0.39554 0.40877 0.41408 0.42170 Alpha virt. eigenvalues -- 0.44067 0.45157 0.46294 0.47282 0.48472 Alpha virt. eigenvalues -- 0.51014 0.54208 0.55082 0.58521 0.60218 Alpha virt. eigenvalues -- 0.64929 0.66990 0.69113 0.70959 0.72034 Alpha virt. eigenvalues -- 0.73738 0.74778 0.75161 0.76486 0.79042 Alpha virt. eigenvalues -- 0.80407 0.81213 0.81907 0.83619 0.84204 Alpha virt. eigenvalues -- 0.85617 0.86260 0.86834 0.88277 0.90682 Alpha virt. eigenvalues -- 0.91844 0.93536 0.94876 0.96004 0.96664 Alpha virt. eigenvalues -- 0.97118 0.99182 0.99879 1.00681 1.03389 Alpha virt. eigenvalues -- 1.04107 1.04803 1.05357 1.06481 1.07450 Alpha virt. eigenvalues -- 1.07836 1.08290 1.08848 1.10027 1.11394 Alpha virt. eigenvalues -- 1.12130 1.12975 1.13589 1.15647 1.16483 Alpha virt. eigenvalues -- 1.17425 1.17930 1.18431 1.19248 1.20467 Alpha virt. eigenvalues -- 1.21352 1.22162 1.22593 1.23506 1.24521 Alpha virt. eigenvalues -- 1.25278 1.26693 1.28553 1.31224 1.31929 Alpha virt. eigenvalues -- 1.33268 1.33899 1.34805 1.35962 1.38771 Alpha virt. eigenvalues -- 1.39834 1.41729 1.45822 1.48094 1.48799 Alpha virt. eigenvalues -- 1.50399 1.53387 1.57115 1.58156 1.59138 Alpha virt. eigenvalues -- 1.60545 1.62754 1.65005 1.66090 1.67396 Alpha virt. eigenvalues -- 1.69969 1.73220 1.74126 1.74793 1.77604 Alpha virt. eigenvalues -- 1.78849 1.80353 1.81565 1.82906 1.86259 Alpha virt. eigenvalues -- 1.86691 1.90766 1.91322 1.91880 1.94475 Alpha virt. eigenvalues -- 1.97184 1.99395 2.02433 2.04081 2.05968 Alpha virt. eigenvalues -- 2.07505 2.09414 2.12279 2.13292 2.14490 Alpha virt. eigenvalues -- 2.15164 2.16637 2.22886 2.24339 2.26065 Alpha virt. eigenvalues -- 2.28033 2.28720 2.28930 2.30274 2.32741 Alpha virt. eigenvalues -- 2.34713 2.36858 2.38433 2.41537 2.42353 Alpha virt. eigenvalues -- 2.44852 2.46324 2.48921 2.49908 2.51425 Alpha virt. eigenvalues -- 2.53703 2.55224 2.56110 2.58721 2.59964 Alpha virt. eigenvalues -- 2.60819 2.61384 2.63759 2.65461 2.67031 Alpha virt. eigenvalues -- 2.69203 2.71504 2.73067 2.75560 2.77194 Alpha virt. eigenvalues -- 2.79345 2.79494 2.81436 2.83640 2.87214 Alpha virt. eigenvalues -- 2.87513 2.89009 2.90859 2.92955 2.94260 Alpha virt. eigenvalues -- 2.98292 3.00897 3.02117 3.03338 3.04828 Alpha virt. eigenvalues -- 3.07389 3.10140 3.13607 3.15532 3.16052 Alpha virt. eigenvalues -- 3.18004 3.21259 3.25173 3.30302 3.34869 Alpha virt. eigenvalues -- 3.39492 3.44695 3.63784 3.72467 3.87792 Alpha virt. eigenvalues -- 4.18974 4.20827 4.42172 4.44850 4.55106 Alpha virt. eigenvalues -- 4.56017 4.62830 4.64085 4.68721 4.72843 Alpha virt. eigenvalues -- 4.75818 4.82301 4.85056 4.88293 4.95438 Alpha virt. eigenvalues -- 4.99165 5.16641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.591211 0.256439 0.000000 -0.000023 0.005662 0.002138 2 O 0.256439 8.358046 -0.000000 -0.000002 0.000198 -0.000079 3 N 0.000000 -0.000000 7.316250 0.326398 -0.080213 0.001847 4 C -0.000023 -0.000002 0.326398 4.205305 0.454656 -0.034042 5 C 0.005662 0.000198 -0.080213 0.454656 4.989204 0.369073 6 N 0.002138 -0.000079 0.001847 -0.034042 0.369073 6.850691 7 C -0.019458 0.001207 0.000023 0.001478 -0.125883 0.600188 8 N 0.168019 -0.071310 -0.000090 0.003960 -0.091232 -0.079026 9 C -0.025808 0.003944 0.003444 -0.051657 0.556156 -0.095334 10 N 0.001520 -0.003351 -0.000207 -0.022320 -0.062881 0.005780 11 C -0.000063 0.000050 0.002084 -0.061061 -0.020959 0.000009 12 N 0.000025 -0.000002 -0.101373 0.523894 -0.076027 0.003156 13 H 0.421014 -0.036971 -0.000000 0.000001 -0.000011 0.000099 14 H -0.000000 0.000000 0.318443 -0.020432 0.005172 -0.000148 15 C 0.000000 -0.000000 0.192281 -0.020731 -0.001479 -0.011974 16 H 0.000681 -0.000004 -0.000001 0.000002 0.004975 -0.032197 17 H -0.000009 0.000004 -0.000023 0.003763 -0.000975 0.000007 18 H 0.423912 -0.043404 0.000000 -0.000000 0.000063 -0.000198 19 H -0.020778 0.260474 0.000000 -0.000002 0.000272 -0.000012 20 C -0.000000 0.000000 -0.074994 0.000867 -0.000141 0.000155 21 C 0.000000 -0.000000 0.000628 -0.000279 0.000364 -0.000450 22 C -0.000000 -0.000000 -0.000022 -0.000005 0.000003 0.000018 23 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.035115 -0.000325 -0.002717 0.007335 25 H -0.000000 0.000000 -0.047167 0.000421 0.000208 0.000163 26 H 0.000000 0.000000 0.004603 -0.000067 0.000014 -0.000004 27 H 0.000000 -0.000000 -0.002053 0.000151 -0.000042 -0.000011 28 H -0.000000 -0.000000 0.003451 -0.000003 0.000303 -0.000057 29 H -0.000000 -0.000000 0.000532 -0.000063 -0.000178 0.002152 30 H -0.000000 0.000000 -0.000004 -0.000001 0.000000 -0.000000 31 H 0.000000 0.000000 0.000018 0.000001 -0.000000 -0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 7 8 9 10 11 12 1 C -0.019458 0.168019 -0.025808 0.001520 -0.000063 0.000025 2 O 0.001207 -0.071310 0.003944 -0.003351 0.000050 -0.000002 3 N 0.000023 -0.000090 0.003444 -0.000207 0.002084 -0.101373 4 C 0.001478 0.003960 -0.051657 -0.022320 -0.061061 0.523894 5 C -0.125883 -0.091232 0.556156 -0.062881 -0.020959 -0.076027 6 N 0.600188 -0.079026 -0.095334 0.005780 0.000009 0.003156 7 C 4.566217 0.347694 -0.093622 0.002262 -0.000041 -0.000484 8 N 0.347694 7.369895 0.307959 -0.065484 0.001810 0.000794 9 C -0.093622 0.307959 4.403527 0.413799 -0.075717 -0.028754 10 N 0.002262 -0.065484 0.413799 7.040224 0.488029 -0.077594 11 C -0.000041 0.001810 -0.075717 0.488029 4.471128 0.481502 12 N -0.000484 0.000794 -0.028754 -0.077594 0.481502 6.984988 13 H -0.002493 -0.045157 0.003153 0.000021 0.000008 0.000000 14 H 0.000006 0.000001 -0.000081 0.000062 0.000351 0.007905 15 C -0.000046 -0.000009 -0.000110 0.000001 -0.000078 0.002205 16 H 0.406953 -0.050272 0.003050 -0.000030 0.000005 0.000001 17 H 0.000003 -0.000049 0.005972 -0.058672 0.426015 -0.056711 18 H 0.002057 -0.056258 -0.003076 0.000875 -0.000135 0.000001 19 H -0.000245 -0.003222 0.001847 0.009668 0.000205 0.000019 20 C -0.000006 0.000000 -0.000009 -0.000000 0.000002 0.000000 21 C -0.000007 -0.000001 0.000003 -0.000000 -0.000000 -0.000080 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H 0.000053 0.000051 0.000274 -0.000011 0.000001 0.000022 25 H 0.000000 -0.000000 0.000007 -0.000000 0.000002 -0.000053 26 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 28 H 0.000005 -0.000001 0.000006 0.000001 -0.000003 -0.000076 29 H 0.000103 -0.000000 -0.000001 -0.000000 0.000000 -0.000002 30 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H 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 13 14 15 16 17 18 1 C 0.421014 -0.000000 0.000000 0.000681 -0.000009 0.423912 2 O -0.036971 0.000000 -0.000000 -0.000004 0.000004 -0.043404 3 N -0.000000 0.318443 0.192281 -0.000001 -0.000023 0.000000 4 C 0.000001 -0.020432 -0.020731 0.000002 0.003763 -0.000000 5 C -0.000011 0.005172 -0.001479 0.004975 -0.000975 0.000063 6 N 0.000099 -0.000148 -0.011974 -0.032197 0.000007 -0.000198 7 C -0.002493 0.000006 -0.000046 0.406953 0.000003 0.002057 8 N -0.045157 0.000001 -0.000009 -0.050272 -0.000049 -0.056258 9 C 0.003153 -0.000081 -0.000110 0.003050 0.005972 -0.003076 10 N 0.000021 0.000062 0.000001 -0.000030 -0.058672 0.000875 11 C 0.000008 0.000351 -0.000078 0.000005 0.426015 -0.000135 12 N 0.000000 0.007905 0.002205 0.000001 -0.056711 0.000001 13 H 0.500784 0.000000 0.000000 0.001381 -0.000000 -0.035578 14 H 0.000000 0.313754 -0.022287 -0.000000 -0.000043 -0.000000 15 C 0.000000 -0.022287 4.955601 0.000006 0.000002 -0.000000 16 H 0.001381 -0.000000 0.000006 0.439459 -0.000000 -0.000090 17 H -0.000000 -0.000043 0.000002 -0.000000 0.470799 -0.000001 18 H 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-0.000000 2 O 0.260474 0.000000 -0.000000 -0.000000 0.000000 0.000000 3 N 0.000000 -0.074994 0.000628 -0.000022 0.000000 -0.035115 4 C -0.000002 0.000867 -0.000279 -0.000005 -0.000000 -0.000325 5 C 0.000272 -0.000141 0.000364 0.000003 -0.000000 -0.002717 6 N -0.000012 0.000155 -0.000450 0.000018 -0.000000 0.007335 7 C -0.000245 -0.000006 -0.000007 0.000000 0.000000 0.000053 8 N -0.003222 0.000000 -0.000001 -0.000000 -0.000000 0.000051 9 C 0.001847 -0.000009 0.000003 0.000000 0.000000 0.000274 10 N 0.009668 -0.000000 -0.000000 -0.000000 0.000000 -0.000011 11 C 0.000205 0.000002 -0.000000 -0.000000 -0.000000 0.000001 12 N 0.000019 0.000000 -0.000080 0.000000 -0.000000 0.000022 13 H 0.004552 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 -0.000348 0.000002 -0.000012 0.000000 0.002342 15 C -0.000000 0.347121 -0.046061 0.003221 -0.000042 0.403933 16 H -0.000001 0.000000 0.000001 -0.000000 0.000000 -0.000041 17 H -0.000030 -0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H -0.005020 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.280178 0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C 0.000000 5.168207 0.305322 -0.047578 0.003033 -0.035528 21 C -0.000000 0.305322 5.178056 0.361452 -0.048173 -0.003908 22 C 0.000000 -0.047578 0.361452 4.735855 0.222806 -0.000069 23 O -0.000000 0.003033 -0.048173 0.222806 8.375780 -0.000000 24 H 0.000000 -0.035528 -0.003908 -0.000069 -0.000000 0.441562 25 H -0.000000 -0.056866 0.004287 -0.000052 0.000000 -0.022591 26 H -0.000000 0.393934 -0.039102 -0.002986 -0.000011 -0.001458 27 H -0.000000 0.395239 -0.042716 -0.003420 -0.000014 0.003616 28 H -0.000000 -0.033760 0.393414 -0.037425 0.002784 0.000241 29 H 0.000000 -0.039505 0.392261 -0.038070 0.000016 0.001988 30 H -0.000000 0.001387 -0.057932 0.399937 -0.038494 0.000012 31 H -0.000000 -0.001425 -0.045277 0.406506 -0.037768 -0.000002 32 H -0.000000 -0.000043 -0.003685 -0.026092 0.261163 -0.000001 25 26 27 28 29 30 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 2 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 N -0.047167 0.004603 -0.002053 0.003451 0.000532 -0.000004 4 C 0.000421 -0.000067 0.000151 -0.000003 -0.000063 -0.000001 5 C 0.000208 0.000014 -0.000042 0.000303 -0.000178 0.000000 6 N 0.000163 -0.000004 -0.000011 -0.000057 0.002152 -0.000000 7 C 0.000000 0.000001 -0.000000 0.000005 0.000103 -0.000000 8 N -0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.000000 9 C 0.000007 0.000000 -0.000000 0.000006 -0.000001 0.000000 10 N -0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000000 11 C 0.000002 -0.000000 -0.000000 -0.000003 0.000000 0.000000 12 N -0.000053 0.000000 -0.000001 -0.000076 -0.000002 -0.000000 13 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H -0.002106 -0.000048 0.001665 0.000132 0.000008 0.000000 15 C 0.417439 -0.040740 -0.038071 -0.005274 -0.003281 -0.000200 16 H -0.000000 0.000000 -0.000000 0.000000 -0.000004 0.000000 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 18 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.056866 0.393934 0.395239 -0.033760 -0.039505 0.001387 21 C 0.004287 -0.039102 -0.042716 0.393414 0.392261 -0.057932 22 C -0.000052 -0.002986 -0.003420 -0.037425 -0.038070 0.399937 23 O 0.000000 -0.000011 -0.000014 0.002784 0.000016 -0.038494 24 H -0.022591 -0.001458 0.003616 0.000241 0.001988 0.000012 25 H 0.531191 -0.000459 -0.002289 -0.000001 0.000022 0.000001 26 H -0.000459 0.549504 -0.029452 0.004047 -0.002146 0.002671 27 H -0.002289 -0.029452 0.556654 -0.002374 0.004271 0.000115 28 H -0.000001 0.004047 -0.002374 0.518509 -0.029464 0.005017 29 H 0.000022 -0.002146 0.004271 -0.029464 0.545225 -0.004374 30 H 0.000001 0.002671 0.000115 0.005017 -0.004374 0.600319 31 H 0.000003 0.000190 0.002418 -0.004363 0.004378 -0.039185 32 H -0.000000 0.000006 0.000008 -0.000439 0.003563 -0.004617 31 32 1 C 0.000000 0.000000 2 O 0.000000 0.000000 3 N 0.000018 0.000000 4 C 0.000001 0.000000 5 C -0.000000 -0.000000 6 N -0.000000 -0.000001 7 C 0.000000 -0.000000 8 N 0.000000 0.000000 9 C -0.000000 -0.000000 10 N 0.000000 0.000000 11 C 0.000000 0.000000 12 N -0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000000 0.000000 15 C -0.000155 -0.000002 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 H -0.000000 -0.000000 19 H -0.000000 -0.000000 20 C -0.001425 -0.000043 21 C -0.045277 -0.003685 22 C 0.406506 -0.026092 23 O -0.037768 0.261163 24 H -0.000002 -0.000001 25 H 0.000003 -0.000000 26 H 0.000190 0.000006 27 H 0.002418 0.000008 28 H -0.004363 -0.000439 29 H 0.004378 0.003563 30 H -0.039185 -0.004617 31 H 0.542994 0.006023 32 H 0.006023 0.330301 Mulliken charges: 1 1 C 0.195517 2 O -0.725241 3 N -0.828741 4 C 0.690115 5 C 0.076416 6 N -0.589280 7 C 0.314035 8 N -0.738074 9 C 0.671028 10 N -0.671693 11 C 0.286853 12 N -0.663358 13 H 0.189196 14 H 0.395657 15 C -0.131271 16 H 0.226126 17 H 0.209949 18 H 0.190309 19 H 0.472095 20 C -0.325068 21 C -0.348116 22 C 0.025931 23 O -0.741078 24 H 0.240336 25 H 0.177839 26 H 0.161504 27 H 0.156308 28 H 0.185329 29 H 0.162570 30 H 0.135348 31 H 0.165645 32 H 0.433815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.575021 2 O -0.253145 3 N -0.433084 4 C 0.690115 5 C 0.076416 6 N -0.589280 7 C 0.540161 8 N -0.738074 9 C 0.671028 10 N -0.671693 11 C 0.496802 12 N -0.663358 15 C 0.286903 20 C -0.007257 21 C -0.000216 22 C 0.326924 23 O -0.307263 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147273221 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= 18.61 Shift= 9.616144 5.136295 3.762575 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.59D+01 RnKept= 1.88D+01 NSMCal= 4851 NSMKep= 3895 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= 38. PRISM was handed 2146933105 working-precision words and 3895 shell-pairs IPart= 0 NShTot= 3895 NBatch= 54 AvBLen= 72.1 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 39. Electronic moments (au): -126.00000000 -0.13835523 -0.55540320 0.67473050 -3729.54801635 -953.39185896 -478.52303589 -6.36515137 -9.89782775 -1.28809358 3169.83141934 -409.00724984 -2.67864463 79.13926312 5065.24275705 1898.87372175 813.31480149 -43.58178615 534.43913762 1917.27783846 -215649.08627746 -14524.54825046 -4646.87143845 -7256.30964748 -13769.01973429 -2068.37055683 514.28926714 10.90640484 -529.25634196 -25537.22953515 -13898.13485025 -4488.26524484 -7796.17652765 -1434.60406248 -2318.48332001 Electronic spatial extent (au): = 5161.4629 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 126.00000000 -0.00000000 0.00000000 -0.00000000 3649.04955723 886.25977898 399.71660953 0.00000000 0.00000000 -0.00000000 -3189.77599220 343.49212504 8.66926804 -64.85690396 -5028.37008651 -1866.12985320 -784.70943006 51.00107714 -524.88614789 -1902.70282556 201565.65526782 11533.97020149 2955.93511130 7149.27971132 13025.26558938 2030.39396883 -507.42901835 -92.39962895 493.76734655 23103.04759500 11263.45002023 3691.08693750 7604.70134340 1384.07375189 2207.78936147 Total moments (au): -0.00000000 -0.13835523 -0.55540320 0.67473050 -80.49845912 -67.13207998 -78.80642637 -6.36515137 -9.89782775 -1.28809358 -19.94457286 -65.51512481 5.99062341 14.28235916 36.87267055 32.74386855 28.60537142 7.41929099 9.55298973 14.57501290 -14083.43100964 -2990.57804897 -1690.93632715 -107.02993615 -743.75414490 -37.97658800 6.86024879 -81.49322411 -35.48899541 -2434.18194016 -2634.68483002 -797.17830734 -191.47518425 -50.53031059 -110.69395854 Traceless Quadrup. (au): -5.01947063 8.34690851 -3.32743788 -6.36515137 -9.89782775 -1.28809358 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3517 Y= -1.4117 Z= 1.7150 Tot= 2.2489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.2732 YY= -90.2949 ZZ= -105.9973 XY= -8.5613 XZ= -13.3129 YZ= -1.7325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7514 YY= 11.2269 ZZ= -4.4755 XY= -8.5613 XZ= -13.3129 YZ= -1.7325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1958 YYY= -46.6311 ZZZ= 4.2639 XYY= 10.1656 XXY= 26.2445 XXZ= 23.3058 XZZ= 20.3602 YZZ= 5.2808 YYZ= 6.7995 XYZ= 10.3739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5304.4954 YYYY= -1126.3951 ZZZZ= -636.8877 XXXY= -40.3126 XXXZ= -280.1335 YYYX= -14.3038 YYYZ= 2.5839 ZZZX= -30.6943 ZZZY= -13.3669 XXYY= -916.8296 XXZZ= -992.3486 YYZZ= -300.2556 XXYZ= -72.1187 YYXZ= -19.0321 ZZXY= -41.6927 N-N= 1.222148434109D+03 E-N=-4.339396027269D+03 KE= 8.083326914995D+02 Entering OneElI... OneElI was handed 2147312859 working-precision words. Calculate electrostatic properties NBasis = 285 MinDer = 0 MaxDer = 0 NGrid = 32 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 18.61 Shift= 9.616144 5.136295 3.762575 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.76D+01 NSMCal= 4851 NSMKep= 3455 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= 92. PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs PRISM was handed 178821829 working-precision words and 3455 shell-pairs IPart= 0 NShTot= 9888 NBatch= 309 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 10 NShTot= 8736 NBatch= 273 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 7 NShTot= 8960 NBatch= 280 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 11 NShTot= 8576 NBatch= 268 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 9 NShTot= 8800 NBatch= 275 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 8 NShTot= 8864 NBatch= 277 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 6 NShTot= 9120 NBatch= 285 AvBLen= 32.0 IPart= 5 NShTot= 9216 NBatch= 288 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 2 NShTot= 9632 NBatch= 301 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 4 NShTot= 9408 NBatch= 294 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 3 NShTot= 9536 NBatch= 298 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 9824 NBatch= 307 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1105. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.317820 0.054010 0.263810 2 Atom 0.077957 -1.003739 0.925782 3 Atom -0.226265 -0.117337 0.343601 4 Atom 0.030169 0.145167 -0.175336 5 Atom 0.058047 -0.032387 -0.025660 6 Atom 0.441295 -0.427095 -0.014201 7 Atom 0.011801 0.145794 -0.157595 8 Atom -0.117449 -0.127184 0.244633 9 Atom 0.149769 -0.061533 -0.088236 10 Atom 0.557814 -0.411896 -0.145917 11 Atom 0.055060 0.094813 -0.149873 12 Atom -0.159024 0.494541 -0.335517 13 Atom 0.140700 -0.221207 0.080507 14 Atom 0.127598 -0.278933 0.151335 15 Atom 0.003180 0.091217 -0.094397 16 Atom 0.146075 -0.209649 0.063574 17 Atom 0.091893 -0.064815 -0.027078 18 Atom 0.144079 0.150577 -0.294656 19 Atom 0.238557 -0.304922 0.066365 20 Atom -0.014861 0.005857 0.009004 21 Atom -0.004637 -0.016065 0.020701 22 Atom 0.138519 -0.073077 -0.065442 23 Atom 1.190330 -1.137545 -0.052785 24 Atom 0.025402 -0.106096 0.080694 25 Atom 0.137064 -0.039146 -0.097918 26 Atom 0.015628 0.098603 -0.114232 27 Atom 0.035851 -0.122290 0.086439 28 Atom 0.030785 0.097743 -0.128528 29 Atom 0.030008 -0.115193 0.085184 30 Atom 0.028095 0.082768 -0.110863 31 Atom 0.028634 -0.106342 0.077708 32 Atom 0.101921 -0.235557 0.133636 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.021792 0.025735 -0.159006 2 Atom -1.201996 -0.713590 0.599347 3 Atom 0.361157 0.547114 0.510688 4 Atom -0.155635 -0.219120 -0.299826 5 Atom -0.046689 0.000803 0.046244 6 Atom 0.132895 -0.619174 -0.096341 7 Atom -0.193039 -0.028513 -0.133081 8 Atom 0.237822 0.376619 0.382659 9 Atom -0.036041 -0.265218 -0.135388 10 Atom -0.161884 -0.385109 0.181156 11 Atom -0.095264 -0.252667 -0.291097 12 Atom -0.536589 0.249557 -0.160678 13 Atom 0.036998 -0.013773 0.178826 14 Atom 0.193533 -0.038198 0.209760 15 Atom -0.158549 0.178837 0.117846 16 Atom 0.068306 -0.023692 0.202249 17 Atom -0.116797 0.113876 0.208386 18 Atom -0.001717 0.001435 -0.051148 19 Atom -0.013734 -0.027530 0.328868 20 Atom -0.004346 -0.008731 -0.008222 21 Atom 0.016105 -0.000495 -0.026724 22 Atom 0.040523 0.063388 -0.256367 23 Atom 1.276356 -0.289740 -0.589119 24 Atom 0.172798 -0.084700 0.145693 25 Atom 0.050842 0.072465 -0.216749 26 Atom -0.091866 0.189246 0.118030 27 Atom 0.176227 -0.093828 0.133729 28 Atom -0.085922 0.186667 0.126113 29 Atom 0.178962 -0.096371 0.128905 30 Atom -0.090592 0.184146 0.120550 31 Atom 0.185721 -0.101162 0.131431 32 Atom 0.315652 -0.149837 0.213687 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5717 2.746 0.980 0.916 0.8839 -0.2916 -0.3656 3 N(14) Bbb -0.4469 2.146 0.766 0.716 0.0403 0.8264 -0.5617 Bcc 1.0186 -4.892 -1.746 -1.632 0.4659 0.4818 0.7421 Baa -0.4499 2.161 0.771 0.721 0.2796 0.7738 0.5684 6 N(14) Bbb -0.4438 2.132 0.761 0.711 -0.5096 0.6214 -0.5952 Bcc 0.8937 -4.292 -1.531 -1.432 0.8137 0.1233 -0.5680 Baa -0.3669 1.762 0.629 0.588 -0.1073 0.8712 -0.4790 8 N(14) Bbb -0.3539 1.700 0.607 0.567 0.8765 -0.1445 -0.4591 Bcc 0.7208 -3.462 -1.235 -1.155 0.4692 0.4692 0.7481 Baa -0.5049 2.425 0.865 0.809 -0.0436 0.8724 -0.4869 10 N(14) Bbb -0.2644 1.270 0.453 0.424 0.4498 0.4523 0.7701 Bcc 0.7694 -3.695 -1.318 -1.233 0.8921 -0.1854 -0.4121 Baa -0.5670 2.723 0.972 0.908 0.7440 0.2846 -0.6045 12 N(14) Bbb -0.2875 1.381 0.493 0.461 0.4455 0.4631 0.7663 Bcc 0.8546 -4.104 -1.464 -1.369 -0.4980 0.8394 -0.2178 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 1 19:00:51 2024, MaxMem= 2147483648 cpu: 2.0 elap: 0.2 FitSet: NAtFit= 32 NAtPot= 32 NAtFrz= 0 MDM= 36 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 8 1.40 3 7 1.50 4 6 1.50 5 6 1.50 6 7 1.50 7 6 1.50 8 7 1.50 9 6 1.50 10 7 1.50 11 6 1.50 12 7 1.50 13 1 1.20 14 1 1.20 15 6 1.50 16 1 1.20 17 1 1.20 18 1 1.20 19 1 1.20 20 6 1.50 21 6 1.50 22 6 1.50 23 8 1.40 24 1 1.20 25 1 1.20 26 1 1.20 27 1 1.20 28 1 1.20 29 1 1.20 30 1 1.20 31 1 1.20 32 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 3.703587 -1.644387 -0.223024 Atomic Center 2 is at 4.758208 -0.863387 0.199902 Atomic Center 3 is at -1.185453 1.797397 0.551343 Atomic Center 4 is at 0.007962 1.428448 0.067563 Atomic Center 5 is at 0.706604 0.245217 0.376297 Atomic Center 6 is at 0.466501 -0.845394 1.199779 Atomic Center 7 is at 1.495516 -1.591727 1.051982 Atomic Center 8 is at 2.420455 -1.098675 0.170984 Atomic Center 9 is at 1.921625 0.091624 -0.258270 Atomic Center 10 is at 2.505687 0.931476 -1.105681 Atomic Center 11 is at 1.756810 1.992932 -1.313596 Atomic Center 12 is at 0.577171 2.277719 -0.794240 Atomic Center 13 is at 3.805792 -2.614729 0.237334 Atomic Center 14 is at -1.497840 2.677458 0.203226 Atomic Center 15 is at -2.012000 1.122565 1.535262 Atomic Center 16 is at 1.651459 -2.528134 1.548983 Atomic Center 17 is at 2.151667 2.728628 -1.991069 Atomic Center 18 is at 3.703108 -1.756940 -1.299365 Atomic Center 19 is at 4.743059 -0.043775 -0.281522 Atomic Center 20 is at -3.333804 0.614390 0.956703 Atomic Center 21 is at -3.167765 -0.476837 -0.101044 Atomic Center 22 is at -4.503833 -1.006326 -0.608374 Atomic Center 23 is at -4.352228 -1.967181 -1.619516 Atomic Center 24 is at -1.448734 0.305284 1.954774 Atomic Center 25 is at -2.218742 1.822121 2.339731 Atomic Center 26 is at -3.931272 0.237651 1.784953 Atomic Center 27 is at -3.887741 1.452529 0.536873 Atomic Center 28 is at -2.605209 -0.098408 -0.948094 Atomic Center 29 is at -2.589450 -1.299035 0.317379 Atomic Center 30 is at -5.088644 -1.409291 0.217861 Atomic Center 31 is at -5.082547 -0.203860 -1.048843 Atomic Center 32 is at -3.891477 -2.718010 -1.271601 ESP Fit Center 33 is at 3.703587 -1.644387 1.876976 ESP Fit Center 34 is at 3.498742 -1.999188 1.836625 ESP Fit Center 35 is at 3.908432 -1.999188 1.836625 ESP Fit Center 36 is at 5.449673 -2.811084 -0.223024 ESP Fit Center 37 is at 2.442863 -3.273107 -0.632714 ESP Fit Center 38 is at 5.394072 -2.820999 -0.632714 ESP Fit Center 39 is at 5.596318 -2.456621 -0.632714 ESP Fit Center 40 is at 2.295049 -2.978625 -1.026660 ESP Fit Center 41 is at 2.614802 -3.250225 -1.026660 ESP Fit Center 42 is at 2.985465 -3.446738 -1.026660 ESP Fit Center 43 is at 4.959612 -3.123093 -1.026660 ESP Fit Center 44 is at 5.248125 -2.818513 -1.026660 ESP Fit Center 45 is at 5.464417 -2.459033 -1.026660 ESP Fit Center 46 is at 5.249670 -2.455833 -1.389722 ESP Fit Center 47 is at 5.398935 -2.062252 -1.389722 ESP Fit Center 48 is at 4.758208 -0.863387 2.159902 ESP Fit Center 49 is at 5.165715 -0.863387 2.117072 ESP Fit Center 50 is at 4.961961 -0.510476 2.117072 ESP Fit Center 51 is at 4.554454 -0.510476 2.117072 ESP Fit Center 52 is at 4.350701 -0.863387 2.117072 ESP Fit Center 53 is at 4.554454 -1.216298 2.117072 ESP Fit Center 54 is at 4.961961 -1.216298 2.117072 ESP Fit Center 55 is at 5.555412 -0.863387 1.990452 ESP Fit Center 56 is at 5.448607 -0.464785 1.990452 ESP Fit Center 57 is at 5.156810 -0.172988 1.990452 ESP Fit Center 58 is at 4.758208 -0.066183 1.990452 ESP Fit Center 59 is at 4.359606 -0.172988 1.990452 ESP Fit Center 60 is at 4.067809 -0.464785 1.990452 ESP Fit Center 61 is at 3.961004 -0.863387 1.990452 ESP Fit Center 62 is at 4.067809 -1.261989 1.990452 ESP Fit Center 63 is at 4.359606 -1.553786 1.990452 ESP Fit Center 64 is at 4.758208 -1.660591 1.990452 ESP Fit Center 65 is at 5.156810 -1.553786 1.990452 ESP Fit Center 66 is at 5.448607 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Fit Center 367 is at 0.878656 -2.942461 -0.432942 ESP Fit Center 368 is at 1.284189 -3.061537 -0.432942 ESP Fit Center 369 is at 1.706843 -3.061537 -0.432942 ESP Fit Center 370 is at 0.348684 -1.806107 -0.694104 ESP Fit Center 371 is at 0.503570 -2.205914 -0.694104 ESP Fit Center 372 is at 0.792424 -2.522771 -0.694104 ESP Fit Center 373 is at 1.176234 -2.713886 -0.694104 ESP Fit Center 374 is at 0.799548 -1.993544 -0.888165 ESP Fit Center 375 is at 3.116424 -0.696858 2.111131 ESP Fit Center 376 is at 3.587153 -1.098675 1.917070 ESP Fit Center 377 is at 3.508368 -0.677216 1.917070 ESP Fit Center 378 is at 3.282655 -0.312676 1.917070 ESP Fit Center 379 is at 2.940497 -0.054291 1.917070 ESP Fit Center 380 is at 2.528104 0.063045 1.917070 ESP Fit Center 381 is at 3.508368 -1.520135 1.917070 ESP Fit Center 382 is at 3.392874 0.023556 1.655908 ESP Fit Center 383 is at 3.037315 0.252059 1.655908 ESP Fit Center 384 is at 3.412345 0.338325 1.337681 ESP Fit Center 385 is at 1.702333 -2.901027 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2.783825 0.877623 1.487816 ESP Fit Center 405 is at 2.441667 1.136009 1.487816 ESP Fit Center 406 is at 3.346399 0.509976 1.226654 ESP Fit Center 407 is at 3.170823 0.894435 1.226654 ESP Fit Center 408 is at 2.894043 1.213855 1.226654 ESP Fit Center 409 is at 2.538485 1.442359 1.226654 ESP Fit Center 410 is at 2.132952 1.561434 1.226654 ESP Fit Center 411 is at 3.467707 0.903071 0.908427 ESP Fit Center 412 is at 3.228589 1.249493 0.908427 ESP Fit Center 413 is at 2.913515 1.528625 0.908427 ESP Fit Center 414 is at 2.540795 1.724243 0.908427 ESP Fit Center 415 is at 2.132092 1.824979 0.908427 ESP Fit Center 416 is at 0.614660 -1.066245 -1.424967 ESP Fit Center 417 is at 0.929735 -1.345377 -1.424967 ESP Fit Center 418 is at 0.436701 0.091624 -1.743194 ESP Fit Center 419 is at 0.496850 -0.326727 -1.743194 ESP Fit Center 420 is at 0.672427 -0.711187 -1.743194 ESP Fit Center 421 is at 0.949206 -1.030607 -1.743194 ESP Fit Center 422 is at 1.304765 -1.259111 -1.743194 ESP Fit Center 423 is at 0.774793 -0.122756 -2.004356 ESP Fit Center 424 is at 0.929679 -0.522563 -2.004356 ESP Fit Center 425 is at 1.218532 -0.839421 -2.004356 ESP Fit Center 426 is at 1.602343 -1.030536 -2.004356 ESP Fit Center 427 is at 2.029274 -1.070097 -2.004356 ESP Fit Center 428 is at 1.519807 -0.604344 -2.198417 ESP Fit Center 429 is at 2.907505 1.627444 0.834466 ESP Fit Center 430 is at 3.672385 0.931476 0.640406 ESP Fit Center 431 is at 3.593600 1.352935 0.640406 ESP Fit Center 432 is at 3.367887 1.717475 0.640406 ESP Fit Center 433 is at 3.025729 1.975860 0.640406 ESP Fit Center 434 is at 2.613336 2.093196 0.640406 ESP Fit Center 435 is at 3.930461 1.349827 0.379244 ESP Fit Center 436 is at 3.754885 1.734286 0.379244 ESP Fit Center 437 is at 3.478106 2.053706 0.379244 ESP Fit Center 438 is at 3.122547 2.282210 0.379244 ESP Fit Center 439 is at 4.051770 1.742922 0.061017 ESP Fit Center 440 is at 3.812651 2.089345 0.061017 ESP Fit Center 441 is at 3.497577 2.368476 0.061017 ESP Fit Center 442 is at 4.266517 1.746122 -0.302045 ESP Fit Center 443 is at 4.050225 2.105602 -0.302045 ESP Fit Center 444 is at 3.761712 2.410182 -0.302045 ESP Fit Center 445 is at 4.398418 1.743710 -0.695991 ESP Fit Center 446 is at 4.196172 2.108088 -0.695991 ESP Fit Center 447 is at 3.924717 2.424294 -0.695991 ESP Fit Center 448 is at 4.445834 1.735111 -1.105681 ESP Fit Center 449 is at 4.251773 2.098173 -1.105681 ESP Fit Center 450 is at 3.990611 2.416400 -1.105681 ESP Fit Center 451 is at 4.523175 1.346080 -1.515370 ESP Fit Center 452 is at 4.398418 1.743710 -1.515370 ESP Fit Center 453 is at 4.196172 2.108088 -1.515370 ESP Fit Center 454 is at 3.924717 2.424294 -1.515370 ESP Fit Center 455 is at 4.445834 0.931476 -1.909316 ESP Fit Center 456 is at 4.400475 1.348550 -1.909316 ESP Fit Center 457 is at 4.266517 1.746122 -1.909316 ESP Fit Center 458 is at 4.050225 2.105602 -1.909316 ESP Fit Center 459 is at 4.266517 0.116829 -1.909316 ESP Fit Center 460 is at 4.400475 0.514401 -1.909316 ESP Fit Center 461 is at 4.251773 0.931476 -2.272378 ESP Fit Center 462 is at 4.201035 1.349341 -2.272378 ESP Fit Center 463 is at 4.051770 1.742922 -2.272378 ESP Fit Center 464 is at 3.812651 2.089345 -2.272378 ESP Fit Center 465 is at 0.959605 0.120029 -2.272378 ESP Fit Center 466 is at 1.198723 -0.226394 -2.272378 ESP Fit Center 467 is at 1.513797 -0.505525 -2.272378 ESP Fit Center 468 is at 1.886516 -0.701143 -2.272378 ESP Fit Center 469 is at 2.295220 -0.801880 -2.272378 ESP Fit Center 470 is at 2.716155 -0.801880 -2.272378 ESP Fit Center 471 is at 3.812651 -0.226394 -2.272378 ESP Fit Center 472 is at 4.051770 0.120029 -2.272378 ESP Fit Center 473 is at 4.201035 0.513610 -2.272378 ESP Fit Center 474 is at 3.990611 0.931476 -2.590605 ESP Fit Center 475 is at 3.930461 1.349827 -2.590605 ESP Fit Center 476 is at 3.754885 1.734286 -2.590605 ESP Fit Center 477 is at 1.256489 0.128665 -2.590605 ESP Fit Center 478 is at 1.533269 -0.190755 -2.590605 ESP Fit Center 479 is at 1.888827 -0.419259 -2.590605 ESP Fit Center 480 is at 2.294360 -0.538334 -2.590605 ESP Fit Center 481 is at 2.717014 -0.538334 -2.590605 ESP Fit Center 482 is at 3.122547 -0.419259 -2.590605 ESP Fit Center 483 is at 3.478106 -0.190755 -2.590605 ESP Fit Center 484 is at 3.754885 0.128665 -2.590605 ESP Fit Center 485 is at 3.930461 0.513124 -2.590605 ESP Fit Center 486 is at 3.672385 0.931476 -2.851767 ESP Fit Center 487 is at 3.593600 1.352935 -2.851767 ESP Fit Center 488 is at 3.367887 1.717475 -2.851767 ESP Fit Center 489 is at 1.513741 0.317288 -2.851767 ESP Fit Center 490 is at 1.802595 0.000431 -2.851767 ESP Fit Center 491 is at 2.186405 -0.190684 -2.851767 ESP Fit Center 492 is at 2.613336 -0.230245 -2.851767 ESP Fit Center 493 is at 3.025729 -0.112909 -2.851767 ESP Fit Center 494 is at 3.367887 0.145477 -2.851767 ESP Fit Center 495 is at 3.593600 0.510016 -2.851767 ESP Fit Center 496 is at 3.309322 0.931476 -3.045828 ESP Fit Center 497 is at 3.201656 1.333293 -3.045828 ESP Fit Center 498 is at 2.907505 1.627444 -3.045828 ESP Fit Center 499 is at 1.809719 0.529658 -3.045828 ESP Fit Center 500 is at 2.103869 0.235507 -3.045828 ESP Fit Center 501 is at 2.505687 0.127840 -3.045828 ESP Fit Center 502 is at 2.907505 0.235507 -3.045828 ESP Fit Center 503 is at 3.201656 0.529658 -3.045828 ESP Fit Center 504 is at 2.915377 0.931476 -3.165330 ESP Fit Center 505 is at 2.710532 1.286277 -3.165330 ESP Fit Center 506 is at 2.095997 0.931476 -3.165330 ESP Fit Center 507 is at 2.300842 0.576674 -3.165330 ESP Fit Center 508 is at 2.710532 0.576674 -3.165330 ESP Fit Center 509 is at 2.505687 0.931476 -3.205681 ESP Fit Center 510 is at 2.166500 1.992932 0.746054 ESP Fit Center 511 is at 2.452779 2.394750 0.626551 ESP Fit Center 512 is at 2.158628 2.688901 0.626551 ESP Fit Center 513 is at 2.844723 2.414392 0.432491 ESP Fit Center 514 is at 2.619010 2.778931 0.432491 ESP Fit Center 515 is at 2.276852 3.037317 0.432491 ESP Fit Center 516 is at 3.006008 2.795743 0.171329 ESP Fit Center 517 is at 2.729229 3.115163 0.171329 ESP Fit Center 518 is at 2.373670 3.343667 0.171329 ESP Fit Center 519 is at 3.302893 2.804379 -0.146898 ESP Fit Center 520 is at 3.063774 3.150802 -0.146898 ESP Fit Center 521 is at 2.748700 3.429933 -0.146898 ESP Fit Center 522 is at 2.375981 3.625551 -0.146898 ESP Fit Center 523 is at 1.967278 3.726288 -0.146898 ESP Fit Center 524 is at 3.517640 2.807579 -0.509960 ESP Fit Center 525 is at 3.301348 3.167059 -0.509960 ESP Fit Center 526 is at 3.012835 3.471639 -0.509960 ESP Fit Center 527 is at 2.665591 3.707076 -0.509960 ESP Fit Center 528 is at 2.275854 3.862361 -0.509960 ESP Fit Center 529 is at 1.861848 3.930234 -0.509960 ESP Fit Center 530 is at 3.649541 2.805167 -0.903906 ESP Fit Center 531 is at 3.447295 3.169544 -0.903906 ESP Fit Center 532 is at 2.068698 4.028830 -0.903906 ESP Fit Center 533 is at 3.696957 2.796568 -1.313596 ESP Fit Center 534 is at 0.348272 0.658694 -2.117231 ESP Fit Center 535 is at 0.668025 0.387094 -2.117231 ESP Fit Center 536 is at 0.449846 0.835063 -2.480293 ESP Fit Center 537 is at 0.764920 0.555932 -2.480293 ESP Fit Center 538 is at 0.332036 1.574581 -2.798520 ESP Fit Center 539 is at 0.507612 1.190122 -2.798520 ESP Fit Center 540 is at 0.784392 0.870701 -2.798520 ESP Fit Center 541 is at 1.139950 0.642198 -2.798520 ESP Fit Center 542 is at 0.764864 2.607119 -3.059682 ESP Fit Center 543 is at 0.609978 2.207312 -3.059682 ESP Fit Center 544 is at 0.609978 1.778552 -3.059682 ESP Fit Center 545 is at 0.764864 1.378745 -3.059682 ESP Fit Center 546 is at 1.053718 1.061888 -3.059682 ESP Fit Center 547 is at 1.437528 0.870773 -3.059682 ESP Fit Center 548 is at 1.060842 2.394750 -3.253743 ESP Fit Center 549 is at 0.953175 1.992932 -3.253743 ESP Fit Center 550 is at 1.060842 1.591115 -3.253743 ESP Fit Center 551 is at 1.354993 1.296964 -3.253743 ESP Fit Center 552 is at 1.756810 1.189297 -3.253743 ESP Fit Center 553 is at 2.158628 1.296964 -3.253743 ESP Fit Center 554 is at 2.452779 1.591115 -3.253743 ESP Fit Center 555 is at 1.347121 1.992932 -3.373245 ESP Fit Center 556 is at 1.551965 1.638131 -3.373245 ESP Fit Center 557 is at 1.961655 1.638131 -3.373245 ESP Fit Center 558 is at 0.978988 2.973688 1.145907 ESP Fit Center 559 is at 1.743868 2.277719 0.951846 ESP Fit Center 560 is at 1.665084 2.699179 0.951846 ESP Fit Center 561 is at 1.439371 3.063718 0.951846 ESP Fit Center 562 is at 1.097212 3.322104 0.951846 ESP Fit Center 563 is at 0.684820 3.439440 0.951846 ESP Fit Center 564 is at 0.257889 3.399879 0.951846 ESP Fit Center 565 is at 2.001945 2.696071 0.690684 ESP Fit Center 566 is at 1.826368 3.080530 0.690684 ESP Fit Center 567 is at 1.549589 3.399950 0.690684 ESP Fit Center 568 is at 1.194030 3.628454 0.690684 ESP Fit Center 569 is at 0.788497 3.747529 0.690684 ESP Fit Center 570 is at 0.365844 3.747529 0.690684 ESP Fit Center 571 is at -0.039689 3.628454 0.690684 ESP Fit Center 572 is at 1.884135 3.435588 0.372457 ESP Fit Center 573 is at 1.569061 3.714720 0.372457 ESP Fit Center 574 is at 1.196341 3.910338 0.372457 ESP Fit Center 575 is at 0.787638 4.011074 0.372457 ESP Fit Center 576 is at 0.366703 4.011074 0.372457 ESP Fit Center 577 is at -0.042000 3.910338 0.372457 ESP Fit Center 578 is at 1.833195 3.756425 0.009395 ESP Fit Center 579 is at 1.485952 3.991862 0.009395 ESP Fit Center 580 is at 1.096215 4.147148 0.009395 ESP Fit Center 581 is at 0.682208 4.215021 0.009395 ESP Fit Center 582 is at 0.263290 4.192308 0.009395 ESP Fit Center 583 is at -0.140952 4.080070 0.009395 ESP Fit Center 584 is at 1.666651 4.025628 -0.384550 ESP Fit Center 585 is at 1.292498 4.209159 -0.384550 ESP Fit Center 586 is at 0.889059 4.313617 -0.384550 ESP Fit Center 587 is at 0.472851 4.334725 -0.384550 ESP Fit Center 588 is at 0.060914 4.271618 -0.384550 ESP Fit Center 589 is at -0.329887 4.126881 -0.384550 ESP Fit Center 590 is at 1.380806 4.217866 -0.794240 ESP Fit Center 591 is at 0.986860 4.337368 -0.794240 ESP Fit Center 592 is at 0.577171 4.377719 -0.794240 ESP Fit Center 593 is at 0.167481 4.337368 -0.794240 ESP Fit Center 594 is at -0.226465 4.217866 -0.794240 ESP Fit Center 595 is at -0.589527 4.023805 -0.794240 ESP Fit Center 596 is at 1.292498 4.209159 -1.203930 ESP Fit Center 597 is at 0.889059 4.313617 -1.203930 ESP Fit Center 598 is at 0.472851 4.334725 -1.203930 ESP Fit Center 599 is at 0.060914 4.271618 -1.203930 ESP Fit Center 600 is at -0.329887 4.126881 -1.203930 ESP Fit Center 601 is at -0.683553 3.906440 -1.203930 ESP Fit Center 602 is at -0.985605 3.619318 -1.203930 ESP Fit Center 603 is at 1.096215 4.147148 -1.597875 ESP Fit Center 604 is at 0.682208 4.215021 -1.597875 ESP Fit Center 605 is at 0.263290 4.192308 -1.597875 ESP Fit Center 606 is at -0.140952 4.080070 -1.597875 ESP Fit Center 607 is at -0.511615 3.883557 -1.597875 ESP Fit Center 608 is at -0.831367 3.611957 -1.597875 ESP Fit Center 609 is at -1.085258 3.277969 -1.597875 ESP Fit Center 610 is at -1.261416 2.897211 -1.597875 ESP Fit Center 611 is at -1.351603 2.487486 -1.597875 ESP Fit Center 612 is at -1.351603 2.067952 -1.597875 ESP Fit Center 613 is at -1.261416 1.658227 -1.597875 ESP Fit Center 614 is at 0.787638 4.011074 -1.960938 ESP Fit Center 615 is at 0.366703 4.011074 -1.960938 ESP Fit Center 616 is at -0.042000 3.910338 -1.960938 ESP Fit Center 617 is at -0.414719 3.714720 -1.960938 ESP Fit Center 618 is at -0.729794 3.435588 -1.960938 ESP Fit Center 619 is at -0.968912 3.089166 -1.960938 ESP Fit Center 620 is at -1.118177 2.695585 -1.960938 ESP Fit Center 621 is at -1.168916 2.277719 -1.960938 ESP Fit Center 622 is at -1.118177 1.859853 -1.960938 ESP Fit Center 623 is at -0.968912 1.466272 -1.960938 ESP Fit Center 624 is at -0.729794 1.119850 -1.960938 ESP Fit Center 625 is at -0.414719 0.840718 -1.960938 ESP Fit Center 626 is at -0.042000 0.645100 -1.960938 ESP Fit Center 627 is at 0.366703 0.544364 -1.960938 ESP Fit Center 628 is at 0.788497 3.747529 -2.279164 ESP Fit Center 629 is at 0.365844 3.747529 -2.279164 ESP Fit Center 630 is at -0.039689 3.628454 -2.279164 ESP Fit Center 631 is at -0.395248 3.399950 -2.279164 ESP Fit Center 632 is at -0.672027 3.080530 -2.279164 ESP Fit Center 633 is at -0.847604 2.696071 -2.279164 ESP Fit Center 634 is at -0.907754 2.277719 -2.279164 ESP Fit Center 635 is at -0.847604 1.859368 -2.279164 ESP Fit Center 636 is at -0.672027 1.474908 -2.279164 ESP Fit Center 637 is at -0.395248 1.155488 -2.279164 ESP Fit Center 638 is at -0.039689 0.926984 -2.279164 ESP Fit Center 639 is at 0.684820 3.439440 -2.540326 ESP Fit Center 640 is at 0.257889 3.399879 -2.540326 ESP Fit Center 641 is at -0.125922 3.208764 -2.540326 ESP Fit Center 642 is at -0.414776 2.891906 -2.540326 ESP Fit Center 643 is at -0.569662 2.492099 -2.540326 ESP Fit Center 644 is at -0.569662 2.063339 -2.540326 ESP Fit Center 645 is at -0.414776 1.663532 -2.540326 ESP Fit Center 646 is at -0.125922 1.346674 -2.540326 ESP Fit Center 647 is at 0.257889 1.155559 -2.540326 ESP Fit Center 648 is at 0.577171 3.081354 -2.734387 ESP Fit Center 649 is at 0.175353 2.973688 -2.734387 ESP Fit Center 650 is at -0.118798 2.679537 -2.734387 ESP Fit Center 651 is at -0.226465 2.277719 -2.734387 ESP Fit Center 652 is at -0.118798 1.875901 -2.734387 ESP Fit Center 653 is at 0.175353 1.581751 -2.734387 ESP Fit Center 654 is at 0.372326 2.632521 -2.853889 ESP Fit Center 655 is at 0.167481 2.277719 -2.853889 ESP Fit Center 656 is at 3.805792 -2.614729 1.917334 ESP Fit Center 657 is at 4.240608 -2.614729 1.860089 ESP Fit Center 658 is at 4.023200 -2.238167 1.860089 ESP Fit Center 659 is at 3.588384 -2.238167 1.860089 ESP Fit Center 660 is at 3.370976 -2.614729 1.860089 ESP Fit Center 661 is at 3.588384 -2.991291 1.860089 ESP Fit Center 662 is at 4.023200 -2.991291 1.860089 ESP Fit Center 663 is at 4.645792 -2.614729 1.692256 ESP Fit Center 664 is at 4.533253 -2.194729 1.692256 ESP Fit Center 665 is at 3.385792 -3.342190 1.692256 ESP Fit Center 666 is at 3.805792 -3.454729 1.692256 ESP Fit Center 667 is at 4.225792 -3.342190 1.692256 ESP Fit Center 668 is at 4.533253 -3.034729 1.692256 ESP Fit Center 669 is at 4.993731 -2.614729 1.425273 ESP Fit Center 670 is at 3.089898 -3.562725 1.425273 ESP Fit Center 671 is at 3.480697 -3.757319 1.425273 ESP Fit Center 672 is at 3.915401 -3.797601 1.425273 ESP Fit Center 673 is at 4.335302 -3.678129 1.425273 ESP Fit Center 674 is at 4.683690 -3.415038 1.425273 ESP Fit Center 675 is at 4.913512 -3.043862 1.425273 ESP Fit Center 676 is at 5.260715 -2.614729 1.077334 ESP Fit Center 677 is at 3.078331 -3.874729 1.077334 ESP Fit Center 678 is at 3.482041 -4.033174 1.077334 ESP Fit Center 679 is at 3.914518 -4.065583 1.077334 ESP Fit Center 680 is at 4.337335 -3.969078 1.077334 ESP Fit Center 681 is at 4.712921 -3.752233 1.077334 ESP Fit Center 682 is at 5.007905 -3.434316 1.077334 ESP Fit Center 683 is at 5.196076 -3.043575 1.077334 ESP Fit Center 684 is at 2.658331 -3.762190 0.672150 ESP Fit Center 685 is at 2.994414 -4.020076 0.672150 ESP Fit Center 686 is at 3.385792 -4.182190 0.672150 ESP Fit Center 687 is at 3.805792 -4.237484 0.672150 ESP Fit Center 688 is at 4.225792 -4.182190 0.672150 ESP Fit Center 689 is at 4.617170 -4.020076 0.672150 ESP Fit Center 690 is at 4.953253 -3.762190 0.672150 ESP Fit Center 691 is at 5.211139 -3.426107 0.672150 ESP Fit Center 692 is at 5.373253 -3.034729 0.672150 ESP Fit Center 693 is at 2.446643 -3.602208 0.237334 ESP Fit Center 694 is at 2.734920 -3.909191 0.237334 ESP Fit Center 695 is at 3.090483 -4.134838 0.237334 ESP Fit Center 696 is at 3.490991 -4.264971 0.237334 ESP Fit Center 697 is at 3.911280 -4.291414 0.237334 ESP Fit Center 698 is at 4.324940 -4.212504 0.237334 ESP Fit Center 699 is at 4.705981 -4.033200 0.237334 ESP Fit Center 700 is at 5.030459 -3.764768 0.237334 ESP Fit Center 701 is at 5.277987 -3.424075 0.237334 ESP Fit Center 702 is at 5.433012 -3.032528 0.237334 ESP Fit Center 703 is at 2.400444 -3.426107 -0.197482 ESP Fit Center 704 is at 2.658331 -3.762190 -0.197482 ESP Fit Center 705 is at 2.994414 -4.020076 -0.197482 ESP Fit Center 706 is at 3.385792 -4.182190 -0.197482 ESP Fit Center 707 is at 3.805792 -4.237484 -0.197482 ESP Fit Center 708 is at 4.225792 -4.182190 -0.197482 ESP Fit Center 709 is at 4.617170 -4.020076 -0.197482 ESP Fit Center 710 is at 4.953253 -3.762190 -0.197482 ESP Fit Center 711 is at 5.211139 -3.426107 -0.197482 ESP Fit Center 712 is at 5.373253 -3.034729 -0.197482 ESP Fit Center 713 is at 2.739258 -3.604328 -0.602666 ESP Fit Center 714 is at 3.078331 -3.874729 -0.602666 ESP Fit Center 715 is at 3.482041 -4.033174 -0.602666 ESP Fit Center 716 is at 3.914518 -4.065583 -0.602666 ESP Fit Center 717 is at 4.337335 -3.969078 -0.602666 ESP Fit Center 718 is at 4.712921 -3.752233 -0.602666 ESP Fit Center 719 is at 5.007905 -3.434316 -0.602666 ESP Fit Center 720 is at 3.089898 -3.562725 -0.950606 ESP Fit Center 721 is at 3.480697 -3.757319 -0.950606 ESP Fit Center 722 is at 3.915401 -3.797601 -0.950606 ESP Fit Center 723 is at 4.335302 -3.678129 -0.950606 ESP Fit Center 724 is at 4.683690 -3.415038 -0.950606 ESP Fit Center 725 is at -0.968330 3.740857 1.391165 ESP Fit Center 726 is at -1.388231 3.860329 1.391165 ESP Fit Center 727 is at -1.822935 3.820048 1.391165 ESP Fit Center 728 is at -2.213734 3.625454 1.391165 ESP Fit Center 729 is at -2.507847 3.302827 1.391165 ESP Fit Center 730 is at -0.590711 3.814962 1.043226 ESP Fit Center 731 is at -0.966297 4.031807 1.043226 ESP Fit Center 732 is at -1.389114 4.128312 1.043226 ESP Fit Center 733 is at -1.821591 4.095902 1.043226 ESP Fit Center 734 is at -2.225301 3.937458 1.043226 ESP Fit Center 735 is at -2.564374 3.667056 1.043226 ESP Fit Center 736 is at -2.808680 3.308725 1.043226 ESP Fit Center 737 is at -0.350379 3.824919 0.638042 ESP Fit Center 738 is at -0.686462 4.082805 0.638042 ESP Fit Center 739 is at -1.077840 4.244919 0.638042 ESP Fit Center 740 is at -1.497840 4.300213 0.638042 ESP Fit Center 741 is at -1.917840 4.244919 0.638042 ESP Fit Center 742 is at -2.309218 4.082805 0.638042 ESP Fit Center 743 is at -2.645301 3.824919 0.638042 ESP Fit Center 744 is at -2.903188 3.488835 0.638042 ESP Fit Center 745 is at -3.065301 3.097458 0.638042 ESP Fit Center 746 is at -0.597651 4.095928 0.203226 ESP Fit Center 747 is at -0.978692 4.275232 0.203226 ESP Fit Center 748 is at -1.392352 4.354142 0.203226 ESP Fit Center 749 is at -1.812641 4.327700 0.203226 ESP Fit Center 750 is at -2.213149 4.197567 0.203226 ESP Fit Center 751 is at -2.568712 3.971920 0.203226 ESP Fit Center 752 is at -2.856989 3.664937 0.203226 ESP Fit Center 753 is at -3.059865 3.295907 0.203226 ESP Fit Center 754 is at -0.686462 4.082805 -0.231590 ESP Fit Center 755 is at -1.077840 4.244919 -0.231590 ESP Fit Center 756 is at -1.497840 4.300213 -0.231590 ESP Fit Center 757 is at -1.917840 4.244919 -0.231590 ESP Fit Center 758 is at -2.309218 4.082805 -0.231590 ESP Fit Center 759 is at -2.645301 3.824919 -0.231590 ESP Fit Center 760 is at -2.903188 3.488835 -0.231590 ESP Fit Center 761 is at -3.065301 3.097458 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is at -2.337840 2.677458 -1.251697 ESP Fit Center 781 is at -2.225301 2.257458 -1.251697 ESP Fit Center 782 is at -1.280432 3.054019 -1.419530 ESP Fit Center 783 is at -1.715248 3.054019 -1.419530 ESP Fit Center 784 is at -1.932656 2.677458 -1.419530 ESP Fit Center 785 is at -1.715248 2.300896 -1.419530 ESP Fit Center 786 is at -1.497840 2.677458 -1.476774 ESP Fit Center 787 is at -1.807156 0.767763 3.594911 ESP Fit Center 788 is at -2.413818 0.426596 3.475409 ESP Fit Center 789 is at -3.003947 0.508378 3.281348 ESP Fit Center 790 is at -2.715093 0.191520 3.281348 ESP Fit Center 791 is at -0.587226 1.540916 3.020186 ESP Fit Center 792 is at -0.316652 1.540431 2.701959 ESP Fit Center 793 is at -0.465918 1.934012 2.701959 ESP Fit Center 794 is at -2.919058 2.971727 1.125572 ESP Fit Center 795 is at 1.651459 -2.528134 3.228983 ESP Fit Center 796 is at 2.086275 -2.528134 3.171739 ESP Fit Center 797 is at 1.868867 -2.151572 3.171739 ESP Fit Center 798 is at 1.434051 -2.151572 3.171739 ESP Fit Center 799 is at 1.216643 -2.528134 3.171739 ESP Fit Center 800 is at 1.434051 -2.904696 3.171739 ESP Fit Center 801 is at 1.868867 -2.904696 3.171739 ESP Fit Center 802 is at 2.491459 -2.528134 3.003906 ESP Fit Center 803 is at 2.378921 -2.108134 3.003906 ESP Fit Center 804 is at 0.811459 -2.528134 3.003906 ESP Fit Center 805 is at 0.923998 -2.948134 3.003906 ESP Fit Center 806 is at 1.231459 -3.255595 3.003906 ESP Fit Center 807 is at 1.651459 -3.368134 3.003906 ESP Fit Center 808 is at 2.071459 -3.255595 3.003906 ESP Fit Center 809 is at 2.378921 -2.948134 3.003906 ESP Fit Center 810 is at 2.839399 -2.528134 2.736923 ESP Fit Center 811 is at 2.759180 -2.099001 2.736923 ESP Fit Center 812 is at 0.483747 -2.746417 2.736923 ESP Fit Center 813 is at 0.641453 -3.153504 2.736923 ESP Fit Center 814 is at 0.935566 -3.476130 2.736923 ESP Fit Center 815 is at 1.326364 -3.670725 2.736923 ESP Fit Center 816 is at 1.761069 -3.711006 2.736923 ESP Fit Center 817 is at 2.180969 -3.591534 2.736923 ESP Fit Center 818 is at 2.529357 -3.328444 2.736923 ESP Fit Center 819 is at 2.759180 -2.957267 2.736923 ESP Fit Center 820 is at 3.106382 -2.528134 2.388983 ESP Fit Center 821 is at 3.041744 -2.099288 2.388983 ESP Fit Center 822 is at 0.212787 -2.744979 2.388983 ESP Fit Center 823 is at 0.340619 -3.159401 2.388983 ESP Fit Center 824 is at 0.584926 -3.517733 2.388983 ESP Fit Center 825 is at 0.923998 -3.788134 2.388983 ESP Fit Center 826 is at 1.327709 -3.946579 2.388983 ESP Fit Center 827 is at 1.760186 -3.978989 2.388983 ESP Fit Center 828 is at 2.183002 -3.882483 2.388983 ESP Fit Center 829 is at 2.558589 -3.665638 2.388983 ESP Fit Center 830 is at 2.853573 -3.347721 2.388983 ESP Fit Center 831 is at 3.041744 -2.956980 2.388983 ESP Fit Center 832 is at 3.274215 -2.528134 1.983799 ESP Fit Center 833 is at 0.083998 -2.948134 1.983799 ESP Fit Center 834 is at 0.246112 -3.339512 1.983799 ESP Fit Center 835 is at 0.503998 -3.675595 1.983799 ESP Fit Center 836 is at 0.840082 -3.933481 1.983799 ESP Fit Center 837 is at 1.231459 -4.095595 1.983799 ESP Fit Center 838 is at 1.651459 -4.150889 1.983799 ESP Fit Center 839 is at 2.071459 -4.095595 1.983799 ESP Fit Center 840 is at 2.462837 -3.933481 1.983799 ESP Fit Center 841 is at 2.798921 -3.675595 1.983799 ESP Fit Center 842 is at 3.056807 -3.339512 1.983799 ESP Fit Center 843 is at 3.218921 -2.948134 1.983799 ESP Fit Center 844 is at 0.089435 -3.146583 1.548983 ESP Fit Center 845 is at 0.292311 -3.515613 1.548983 ESP Fit Center 846 is at 0.580587 -3.822596 1.548983 ESP Fit Center 847 is at 0.936150 -4.048244 1.548983 ESP Fit Center 848 is at 1.336659 -4.178377 1.548983 ESP Fit Center 849 is at 1.756947 -4.204819 1.548983 ESP Fit Center 850 is at 2.170608 -4.125909 1.548983 ESP Fit Center 851 is at 2.551648 -3.946605 1.548983 ESP Fit Center 852 is at 2.876127 -3.678173 1.548983 ESP Fit Center 853 is at 0.246112 -3.339512 1.114167 ESP Fit Center 854 is at 0.503998 -3.675595 1.114167 ESP Fit Center 855 is at 0.840082 -3.933481 1.114167 ESP Fit Center 856 is at 1.231459 -4.095595 1.114167 ESP Fit Center 857 is at 1.651459 -4.150889 1.114167 ESP Fit Center 858 is at 2.071459 -4.095595 1.114167 ESP Fit Center 859 is at 2.462837 -3.933481 1.114167 ESP Fit Center 860 is at 2.798921 -3.675595 1.114167 ESP Fit Center 861 is at 0.584926 -3.517733 0.708983 ESP Fit Center 862 is at 0.923998 -3.788134 0.708983 ESP Fit Center 863 is at 1.327709 -3.946579 0.708983 ESP Fit Center 864 is at 1.760186 -3.978989 0.708983 ESP Fit Center 865 is at 2.183002 -3.882483 0.708983 ESP Fit Center 866 is at 2.558589 -3.665638 0.708983 ESP Fit Center 867 is at 1.326364 -3.670725 0.361044 ESP Fit Center 868 is at 1.761069 -3.711006 0.361044 ESP Fit Center 869 is at 2.180969 -3.591534 0.361044 ESP Fit Center 870 is at 3.541952 3.157474 -1.151069 ESP Fit Center 871 is at 3.353781 3.548215 -1.151069 ESP Fit Center 872 is at 3.058797 3.866133 -1.151069 ESP Fit Center 873 is at 2.683210 4.082978 -1.151069 ESP Fit Center 874 is at 2.260394 4.179483 -1.151069 ESP Fit Center 875 is at 1.827917 4.147073 -1.151069 ESP Fit Center 876 is at 3.774423 2.728628 -1.556253 ESP Fit Center 877 is at 3.719129 3.148628 -1.556253 ESP Fit Center 878 is at 3.557015 3.540006 -1.556253 ESP Fit Center 879 is at 3.299129 3.876090 -1.556253 ESP Fit Center 880 is at 2.963045 4.133976 -1.556253 ESP Fit Center 881 is at 2.571667 4.296090 -1.556253 ESP Fit Center 882 is at 2.151667 4.351384 -1.556253 ESP Fit Center 883 is at 1.731667 4.296090 -1.556253 ESP Fit Center 884 is at 1.340290 4.133976 -1.556253 ESP Fit Center 885 is at 3.831667 2.728628 -1.991069 ESP Fit Center 886 is at 3.778887 3.146427 -1.991069 ESP Fit Center 887 is at 3.623863 3.537975 -1.991069 ESP Fit Center 888 is at 3.376335 3.878667 -1.991069 ESP Fit Center 889 is at 3.051856 4.147099 -1.991069 ESP Fit Center 890 is at 2.670816 4.326403 -1.991069 ESP Fit Center 891 is at 2.257155 4.405313 -1.991069 ESP Fit Center 892 is at 1.836867 4.378871 -1.991069 ESP Fit Center 893 is at 1.436358 4.248738 -1.991069 ESP Fit Center 894 is at 1.080795 4.023091 -1.991069 ESP Fit Center 895 is at 3.774423 2.728628 -2.425885 ESP Fit Center 896 is at 3.719129 3.148628 -2.425885 ESP Fit Center 897 is at 3.557015 3.540006 -2.425885 ESP Fit Center 898 is at 3.299129 3.876090 -2.425885 ESP Fit Center 899 is at 2.963045 4.133976 -2.425885 ESP Fit Center 900 is at 2.571667 4.296090 -2.425885 ESP Fit Center 901 is at 2.151667 4.351384 -2.425885 ESP Fit Center 902 is at 1.731667 4.296090 -2.425885 ESP Fit Center 903 is at 1.340290 4.133976 -2.425885 ESP Fit Center 904 is at 1.004206 3.876090 -2.425885 ESP Fit Center 905 is at 3.719129 2.308628 -2.425885 ESP Fit Center 906 is at 3.606590 2.728628 -2.831069 ESP Fit Center 907 is at 3.541952 3.157474 -2.831069 ESP Fit Center 908 is at 3.353781 3.548215 -2.831069 ESP Fit Center 909 is at 3.058797 3.866133 -2.831069 ESP Fit Center 910 is at 2.683210 4.082978 -2.831069 ESP Fit Center 911 is at 2.260394 4.179483 -2.831069 ESP Fit Center 912 is at 1.827917 4.147073 -2.831069 ESP Fit Center 913 is at 1.424206 3.988628 -2.831069 ESP Fit Center 914 is at 1.085134 3.718227 -2.831069 ESP Fit Center 915 is at 0.840827 3.359896 -2.831069 ESP Fit Center 916 is at 3.353781 1.909041 -2.831069 ESP Fit Center 917 is at 3.541952 2.299782 -2.831069 ESP Fit Center 918 is at 3.339607 2.728628 -3.179008 ESP Fit Center 919 is at 3.259388 3.157762 -3.179008 ESP Fit Center 920 is at 3.029565 3.528938 -3.179008 ESP Fit Center 921 is at 2.681178 3.792028 -3.179008 ESP Fit Center 922 is at 2.261277 3.911500 -3.179008 ESP Fit Center 923 is at 1.826572 3.871219 -3.179008 ESP Fit Center 924 is at 1.435774 3.676624 -3.179008 ESP Fit Center 925 is at 1.141661 3.353998 -3.179008 ESP Fit Center 926 is at 0.983955 2.946912 -3.179008 ESP Fit Center 927 is at 2.681178 1.665229 -3.179008 ESP Fit Center 928 is at 3.029565 1.928319 -3.179008 ESP Fit Center 929 is at 3.259388 2.299495 -3.179008 ESP Fit Center 930 is at 2.991667 2.728628 -3.445991 ESP Fit Center 931 is at 2.879129 3.148628 -3.445991 ESP Fit Center 932 is at 2.571667 3.456090 -3.445991 ESP Fit Center 933 is at 2.151667 3.568628 -3.445991 ESP Fit Center 934 is at 1.731667 3.456090 -3.445991 ESP Fit Center 935 is at 1.424206 3.148628 -3.445991 ESP Fit Center 936 is at 1.311667 2.728628 -3.445991 ESP Fit Center 937 is at 1.424206 2.308628 -3.445991 ESP Fit Center 938 is at 1.731667 2.001167 -3.445991 ESP Fit Center 939 is at 2.151667 1.888628 -3.445991 ESP Fit Center 940 is at 2.571667 2.001167 -3.445991 ESP Fit Center 941 is at 2.879129 2.308628 -3.445991 ESP Fit Center 942 is at 2.586483 2.728628 -3.613824 ESP Fit Center 943 is at 2.369075 3.105190 -3.613824 ESP Fit Center 944 is at 1.934259 3.105190 -3.613824 ESP Fit Center 945 is at 1.716851 2.728628 -3.613824 ESP Fit Center 946 is at 1.934259 2.352067 -3.613824 ESP Fit Center 947 is at 2.369075 2.352067 -3.613824 ESP Fit Center 948 is at 2.151667 2.728628 -3.671069 ESP Fit Center 949 is at 5.325863 -1.756940 -1.734181 ESP Fit Center 950 is at 5.270569 -1.336940 -1.734181 ESP Fit Center 951 is at 5.108455 -0.945562 -1.734181 ESP Fit Center 952 is at 2.135647 -2.176940 -1.734181 ESP Fit Center 953 is at 2.297761 -2.568317 -1.734181 ESP Fit Center 954 is at 2.555647 -2.904401 -1.734181 ESP Fit Center 955 is at 2.891730 -3.162287 -1.734181 ESP Fit Center 956 is at 3.283108 -3.324401 -1.734181 ESP Fit Center 957 is at 3.703108 -3.379695 -1.734181 ESP Fit Center 958 is at 4.123108 -3.324401 -1.734181 ESP Fit Center 959 is at 4.514486 -3.162287 -1.734181 ESP Fit Center 960 is at 4.850569 -2.904401 -1.734181 ESP Fit Center 961 is at 5.108455 -2.568317 -1.734181 ESP Fit Center 962 is at 5.270569 -2.176940 -1.734181 ESP Fit Center 963 is at 5.158031 -1.756940 -2.139365 ESP Fit Center 964 is at 5.093393 -1.328094 -2.139365 ESP Fit Center 965 is at 4.905222 -0.937353 -2.139365 ESP Fit Center 966 is at 4.610237 -0.619435 -2.139365 ESP Fit Center 967 is at 4.234651 -0.402590 -2.139365 ESP Fit Center 968 is at 2.392268 -1.125673 -2.139365 ESP Fit Center 969 is at 2.264436 -1.540095 -2.139365 ESP Fit Center 970 is at 2.264436 -1.973785 -2.139365 ESP Fit Center 971 is at 2.392268 -2.388207 -2.139365 ESP Fit Center 972 is at 2.636574 -2.746539 -2.139365 ESP Fit Center 973 is at 2.975647 -3.016940 -2.139365 ESP Fit Center 974 is at 3.379357 -3.175385 -2.139365 ESP Fit Center 975 is at 3.811834 -3.207794 -2.139365 ESP Fit Center 976 is at 4.234651 -3.111289 -2.139365 ESP Fit Center 977 is at 4.610237 -2.894444 -2.139365 ESP Fit Center 978 is at 4.905222 -2.576527 -2.139365 ESP Fit Center 979 is at 5.093393 -2.185786 -2.139365 ESP Fit Center 980 is at 4.891047 -1.756940 -2.487304 ESP Fit Center 981 is at 4.810828 -1.327807 -2.487304 ESP Fit Center 982 is at 4.581006 -0.956630 -2.487304 ESP Fit Center 983 is at 4.232618 -0.693540 -2.487304 ESP Fit Center 984 is at 3.812717 -0.574068 -2.487304 ESP Fit Center 985 is at 3.378013 -0.614349 -2.487304 ESP Fit Center 986 is at 2.987215 -0.808944 -2.487304 ESP Fit Center 987 is at 2.693102 -1.131570 -2.487304 ESP Fit Center 988 is at 2.535396 -1.538657 -2.487304 ESP Fit Center 989 is at 2.535396 -1.975223 -2.487304 ESP Fit Center 990 is at 2.693102 -2.382309 -2.487304 ESP Fit Center 991 is at 2.987215 -2.704936 -2.487304 ESP Fit Center 992 is at 3.378013 -2.899530 -2.487304 ESP Fit Center 993 is at 3.812717 -2.939812 -2.487304 ESP Fit Center 994 is at 4.232618 -2.820340 -2.487304 ESP Fit Center 995 is at 4.581006 -2.557249 -2.487304 ESP Fit Center 996 is at 4.810828 -2.186073 -2.487304 ESP Fit Center 997 is at 4.543108 -1.756940 -2.754288 ESP Fit Center 998 is at 4.430569 -1.336940 -2.754288 ESP Fit Center 999 is at 4.123108 -1.029478 -2.754288 ESP Fit Center 1000 is at 3.703108 -0.916940 -2.754288 ESP Fit Center 1001 is at 3.283108 -1.029478 -2.754288 ESP Fit Center 1002 is at 2.975647 -1.336940 -2.754288 ESP Fit Center 1003 is at 2.863108 -1.756940 -2.754288 ESP Fit Center 1004 is at 2.975647 -2.176940 -2.754288 ESP Fit Center 1005 is at 3.283108 -2.484401 -2.754288 ESP Fit Center 1006 is at 3.703108 -2.596940 -2.754288 ESP Fit Center 1007 is at 4.123108 -2.484401 -2.754288 ESP Fit Center 1008 is at 4.430569 -2.176940 -2.754288 ESP Fit Center 1009 is at 4.137924 -1.756940 -2.922120 ESP Fit Center 1010 is at 3.920516 -1.380378 -2.922120 ESP Fit Center 1011 is at 3.485700 -1.380378 -2.922120 ESP Fit Center 1012 is at 3.268292 -1.756940 -2.922120 ESP Fit Center 1013 is at 3.485700 -2.133502 -2.922120 ESP Fit Center 1014 is at 3.920516 -2.133502 -2.922120 ESP Fit Center 1015 is at 3.703108 -1.756940 -2.979365 ESP Fit Center 1016 is at 5.620957 0.756535 0.906417 ESP Fit Center 1017 is at 5.272569 1.019625 0.906417 ESP Fit Center 1018 is at 4.852668 1.139097 0.906417 ESP Fit Center 1019 is at 4.417964 1.098816 0.906417 ESP Fit Center 1020 is at 4.027166 0.904221 0.906417 ESP Fit Center 1021 is at 5.945173 0.775812 0.558478 ESP Fit Center 1022 is at 5.650188 1.093730 0.558478 ESP Fit Center 1023 is at 5.274602 1.310575 0.558478 ESP Fit Center 1024 is at 4.851786 1.407080 0.558478 ESP Fit Center 1025 is at 4.419308 1.374670 0.558478 ESP Fit Center 1026 is at 4.015598 1.216225 0.558478 ESP Fit Center 1027 is at 6.310520 0.376225 0.153294 ESP Fit Center 1028 is at 6.148406 0.767603 0.153294 ESP Fit Center 1029 is at 5.890520 1.103687 0.153294 ESP Fit Center 1030 is at 5.554437 1.361573 0.153294 ESP Fit Center 1031 is at 5.163059 1.523687 0.153294 ESP Fit Center 1032 is at 4.743059 1.578981 0.153294 ESP Fit Center 1033 is at 4.323059 1.523687 0.153294 ESP Fit Center 1034 is at 6.370279 0.374024 -0.281522 ESP Fit Center 1035 is at 6.215254 0.765572 -0.281522 ESP Fit Center 1036 is at 5.967726 1.106264 -0.281522 ESP Fit Center 1037 is at 5.643248 1.374696 -0.281522 ESP Fit Center 1038 is at 5.262208 1.554000 -0.281522 ESP Fit Center 1039 is at 4.848547 1.632910 -0.281522 ESP Fit Center 1040 is at 4.428258 1.606468 -0.281522 ESP Fit Center 1041 is at 6.365814 -0.043775 -0.716338 ESP Fit Center 1042 is at 6.310520 0.376225 -0.716338 ESP Fit Center 1043 is at 6.148406 0.767603 -0.716338 ESP Fit Center 1044 is at 5.890520 1.103687 -0.716338 ESP Fit Center 1045 is at 5.554437 1.361573 -0.716338 ESP Fit Center 1046 is at 5.163059 1.523687 -0.716338 ESP Fit Center 1047 is at 4.743059 1.578981 -0.716338 ESP Fit Center 1048 is at 6.197982 -0.043775 -1.121522 ESP Fit Center 1049 is at 6.133344 0.385071 -1.121522 ESP Fit Center 1050 is at 5.945173 0.775812 -1.121522 ESP Fit Center 1051 is at 5.650188 1.093730 -1.121522 ESP Fit Center 1052 is at 5.274602 1.310575 -1.121522 ESP Fit Center 1053 is at 4.851786 1.407080 -1.121522 ESP Fit Center 1054 is at 5.930998 -0.043775 -1.469461 ESP Fit Center 1055 is at 5.850779 0.385359 -1.469461 ESP Fit Center 1056 is at 5.620957 0.756535 -1.469461 ESP Fit Center 1057 is at 5.272569 1.019625 -1.469461 ESP Fit Center 1058 is at 4.852668 1.139097 -1.469461 ESP Fit Center 1059 is at 5.850779 -0.472908 -1.469461 ESP Fit Center 1060 is at 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ESP Fit Center 1222 is at -1.868734 -0.422178 3.409697 ESP Fit Center 1223 is at -1.448734 -0.534716 3.409697 ESP Fit Center 1224 is at -1.028734 -0.422178 3.409697 ESP Fit Center 1225 is at -0.721272 -0.114716 3.409697 ESP Fit Center 1226 is at -0.260794 0.305284 3.142714 ESP Fit Center 1227 is at -0.341013 0.734417 3.142714 ESP Fit Center 1228 is at -0.570836 1.105593 3.142714 ESP Fit Center 1229 is at -2.458740 -0.320086 3.142714 ESP Fit Center 1230 is at -2.164627 -0.642712 3.142714 ESP Fit Center 1231 is at -1.773829 -0.837307 3.142714 ESP Fit Center 1232 is at -1.339125 -0.877588 3.142714 ESP Fit Center 1233 is at -0.919224 -0.758116 3.142714 ESP Fit Center 1234 is at -0.570836 -0.495026 3.142714 ESP Fit Center 1235 is at -0.341013 -0.123850 3.142714 ESP Fit Center 1236 is at -0.058449 0.734130 2.794774 ESP Fit Center 1237 is at -0.246620 1.124871 2.794774 ESP Fit Center 1238 is at -2.515268 -0.684315 2.794774 ESP Fit Center 1239 is at -2.176195 -0.954716 2.794774 ESP Fit Center 1240 is at -1.772485 -1.113161 2.794774 ESP Fit Center 1241 is at -1.340007 -1.145571 2.794774 ESP Fit Center 1242 is at -0.917191 -1.049066 2.794774 ESP Fit Center 1243 is at -0.043386 1.116661 2.389590 ESP Fit Center 1244 is at -2.596195 -0.842178 2.389590 ESP Fit Center 1245 is at -2.260111 -1.100064 2.389590 ESP Fit Center 1246 is at -1.868734 -1.262178 2.389590 ESP Fit Center 1247 is at -1.448734 -1.317472 2.389590 ESP Fit Center 1248 is at -2.164043 -1.214826 1.954774 ESP Fit Center 1249 is at -1.763534 -1.344959 1.954774 ESP Fit Center 1250 is at -2.218742 1.822121 4.019731 ESP Fit Center 1251 is at -1.783926 1.822121 3.962487 ESP Fit Center 1252 is at -2.001334 2.198683 3.962487 ESP Fit Center 1253 is at -2.436150 2.198683 3.962487 ESP Fit Center 1254 is at -2.653558 1.822121 3.962487 ESP Fit Center 1255 is at -2.436150 1.445560 3.962487 ESP Fit Center 1256 is at -2.001334 1.445560 3.962487 ESP Fit Center 1257 is at -1.378742 1.822121 3.794654 ESP Fit Center 1258 is at 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ESP Fit Center 1277 is at -3.386455 2.040405 3.527671 ESP Fit Center 1278 is at -3.386455 1.603838 3.527671 ESP Fit Center 1279 is at -3.228749 1.196752 3.527671 ESP Fit Center 1280 is at -2.934636 0.874125 3.527671 ESP Fit Center 1281 is at -2.543837 0.679531 3.527671 ESP Fit Center 1282 is at -1.340844 1.021812 3.527671 ESP Fit Center 1283 is at -1.111022 1.392988 3.527671 ESP Fit Center 1284 is at -0.763819 1.822121 3.179731 ESP Fit Center 1285 is at -0.828458 2.250967 3.179731 ESP Fit Center 1286 is at -1.016629 2.641708 3.179731 ESP Fit Center 1287 is at -1.311613 2.959626 3.179731 ESP Fit Center 1288 is at -1.687199 3.176471 3.179731 ESP Fit Center 1289 is at -2.110016 3.272976 3.179731 ESP Fit Center 1290 is at -2.542493 3.240566 3.179731 ESP Fit Center 1291 is at -2.946203 3.082121 3.179731 ESP Fit Center 1292 is at -3.285276 2.811720 3.179731 ESP Fit Center 1293 is at -3.529582 2.453389 3.179731 ESP Fit Center 1294 is at -3.657414 2.038966 3.179731 ESP Fit Center 1295 is at 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Fit Center 1515 is at -2.170393 -0.098408 -2.570849 ESP Fit Center 1516 is at -2.387801 0.278154 -2.570849 ESP Fit Center 1517 is at -2.822617 0.278154 -2.570849 ESP Fit Center 1518 is at -3.040025 -0.098408 -2.570849 ESP Fit Center 1519 is at -2.822617 -0.474969 -2.570849 ESP Fit Center 1520 is at -2.387801 -0.474969 -2.570849 ESP Fit Center 1521 is at -2.605209 -0.098408 -2.628094 ESP Fit Center 1522 is at -2.589450 -1.299035 1.997379 ESP Fit Center 1523 is at -2.154634 -1.299035 1.940135 ESP Fit Center 1524 is at -3.024266 -1.299035 1.940135 ESP Fit Center 1525 is at -2.806858 -1.675597 1.940135 ESP Fit Center 1526 is at -2.372042 -1.675597 1.940135 ESP Fit Center 1527 is at -3.316912 -1.719035 1.772302 ESP Fit Center 1528 is at -3.009450 -2.026497 1.772302 ESP Fit Center 1529 is at -2.589450 -2.139035 1.772302 ESP Fit Center 1530 is at -2.169450 -2.026497 1.772302 ESP Fit Center 1531 is at -1.861989 -1.719035 1.772302 ESP Fit Center 1532 is at -3.599457 -1.924405 1.505319 ESP Fit 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1569 is at -1.682321 -2.436540 -0.522621 ESP Fit Center 1570 is at -1.387337 -2.118623 -0.522621 ESP Fit Center 1571 is at -1.199166 -1.727881 -0.522621 ESP Fit Center 1572 is at -2.059940 -2.362435 -0.870560 ESP Fit Center 1573 is at -1.711552 -2.099345 -0.870560 ESP Fit Center 1574 is at -1.481730 -1.728169 -0.870560 ESP Fit Center 1575 is at -2.169450 -2.026497 -1.137544 ESP Fit Center 1576 is at -5.088644 -1.409291 1.897861 ESP Fit Center 1577 is at -4.653828 -1.409291 1.840617 ESP Fit Center 1578 is at -5.306052 -1.032730 1.840617 ESP Fit Center 1579 is at -5.523460 -1.409291 1.840617 ESP Fit Center 1580 is at -5.306052 -1.785853 1.840617 ESP Fit Center 1581 is at -4.871236 -1.785853 1.840617 ESP Fit Center 1582 is at -4.248644 -1.409291 1.672784 ESP Fit Center 1583 is at -5.508644 -0.681830 1.672784 ESP Fit Center 1584 is at -5.816106 -0.989291 1.672784 ESP Fit Center 1585 is at -5.928644 -1.409291 1.672784 ESP Fit Center 1586 is at -5.816106 -1.829291 1.672784 ESP Fit Center 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-2.220669 -0.216955 ESP Fit Center 1642 is at -6.236106 -2.556753 -0.216955 ESP Fit Center 1643 is at -5.900022 -2.814639 -0.216955 ESP Fit Center 1644 is at -5.508644 -2.976753 -0.216955 ESP Fit Center 1645 is at -6.527317 -1.626136 -0.622139 ESP Fit Center 1646 is at -6.399484 -2.040559 -0.622139 ESP Fit Center 1647 is at -6.155178 -2.398890 -0.622139 ESP Fit Center 1648 is at -5.798440 0.744136 0.139096 ESP Fit Center 1649 is at -6.092553 0.421509 0.139096 ESP Fit Center 1650 is at -6.250259 0.014423 0.139096 ESP Fit Center 1651 is at -5.406298 1.214585 -0.208843 ESP Fit Center 1652 is at -5.810008 1.056140 -0.208843 ESP Fit Center 1653 is at -6.149081 0.785739 -0.208843 ESP Fit Center 1654 is at -6.393387 0.427407 -0.208843 ESP Fit Center 1655 is at -6.521219 0.012985 -0.208843 ESP Fit Center 1656 is at -6.521219 -0.420705 -0.208843 ESP Fit Center 1657 is at -5.502547 1.363601 -0.614027 ESP Fit Center 1658 is at -5.893925 1.201487 -0.614027 ESP Fit Center 1659 is at -6.230008 0.943601 -0.614027 ESP Fit Center 1660 is at -6.487894 0.607518 -0.614027 ESP Fit Center 1661 is at -6.650008 0.216140 -0.614027 ESP Fit Center 1662 is at -6.705302 -0.203860 -0.614027 ESP Fit Center 1663 is at -6.650008 -0.623860 -0.614027 ESP Fit Center 1664 is at -4.563398 1.393915 -1.048843 ESP Fit Center 1665 is at -4.977059 1.472825 -1.048843 ESP Fit Center 1666 is at -5.397348 1.446382 -1.048843 ESP Fit Center 1667 is at -5.797856 1.316249 -1.048843 ESP Fit Center 1668 is at -6.153419 1.090602 -1.048843 ESP Fit Center 1669 is at -6.441695 0.783619 -1.048843 ESP Fit Center 1670 is at -6.644571 0.414589 -1.048843 ESP Fit Center 1671 is at -6.749300 0.006700 -1.048843 ESP Fit Center 1672 is at -6.749300 -0.414420 -1.048843 ESP Fit Center 1673 is at -6.644571 -0.822309 -1.048843 ESP Fit Center 1674 is at -3.935086 0.943601 -1.483659 ESP Fit Center 1675 is at -4.271169 1.201487 -1.483659 ESP Fit Center 1676 is at -4.662547 1.363601 -1.483659 ESP Fit Center 1677 is at -5.082547 1.418895 -1.483659 ESP Fit Center 1678 is at -5.502547 1.363601 -1.483659 ESP Fit Center 1679 is at -5.893925 1.201487 -1.483659 ESP Fit Center 1680 is at -6.230008 0.943601 -1.483659 ESP Fit Center 1681 is at -6.487894 0.607518 -1.483659 ESP Fit Center 1682 is at -6.650008 0.216140 -1.483659 ESP Fit Center 1683 is at -6.705302 -0.203860 -1.483659 ESP Fit Center 1684 is at -6.650008 -0.623860 -1.483659 ESP Fit Center 1685 is at -6.487894 -1.015238 -1.483659 ESP Fit Center 1686 is at -3.880433 0.615727 -1.888843 ESP Fit Center 1687 is at -4.175417 0.933644 -1.888843 ESP Fit Center 1688 is at -4.551004 1.150489 -1.888843 ESP Fit Center 1689 is at -4.973820 1.246994 -1.888843 ESP Fit Center 1690 is at -5.406298 1.214585 -1.888843 ESP Fit Center 1691 is at -5.810008 1.056140 -1.888843 ESP Fit Center 1692 is at -6.149081 0.785739 -1.888843 ESP Fit Center 1693 is at -6.393387 0.427407 -1.888843 ESP Fit Center 1694 is at -6.521219 0.012985 -1.888843 ESP Fit Center 1695 is at -6.521219 -0.420705 -1.888843 ESP Fit Center 1696 is at -6.393387 -0.835127 -1.888843 ESP Fit Center 1697 is at -3.974826 0.225273 -2.236783 ESP Fit Center 1698 is at -4.204649 0.596449 -2.236783 ESP Fit Center 1699 is at -4.553037 0.859540 -2.236783 ESP Fit Center 1700 is at -4.972938 0.979012 -2.236783 ESP Fit Center 1701 is at -5.407642 0.938730 -2.236783 ESP Fit Center 1702 is at -5.798440 0.744136 -2.236783 ESP Fit Center 1703 is at -6.092553 0.421509 -2.236783 ESP Fit Center 1704 is at -6.250259 0.014423 -2.236783 ESP Fit Center 1705 is at -6.250259 -0.422143 -2.236783 ESP Fit Center 1706 is at -6.092553 -0.829230 -2.236783 ESP Fit Center 1707 is at -4.355086 0.216140 -2.503766 ESP Fit Center 1708 is at -4.662547 0.523601 -2.503766 ESP Fit Center 1709 is at -5.082547 0.636140 -2.503766 ESP Fit Center 1710 is at -5.502547 0.523601 -2.503766 ESP Fit Center 1711 is at -5.810008 0.216140 -2.503766 ESP Fit Center 1712 is at -5.922547 -0.203860 -2.503766 ESP Fit Center 1713 is at -5.810008 -0.623860 -2.503766 ESP Fit Center 1714 is at -4.647731 -0.203860 -2.671599 ESP Fit Center 1715 is at -4.865139 0.172702 -2.671599 ESP Fit Center 1716 is at -5.299955 0.172702 -2.671599 ESP Fit Center 1717 is at -5.517363 -0.203860 -2.671599 ESP Fit Center 1718 is at -5.299955 -0.580422 -2.671599 ESP Fit Center 1719 is at -5.082547 -0.203860 -2.728843 ESP Fit Center 1720 is at -4.108885 -3.094572 0.351154 ESP Fit Center 1721 is at -3.674069 -3.094572 0.351154 ESP Fit Center 1722 is at -4.618938 -3.138010 0.183321 ESP Fit Center 1723 is at -4.311477 -3.445471 0.183321 ESP Fit Center 1724 is at -3.891477 -3.558010 0.183321 ESP Fit Center 1725 is at -3.471477 -3.445471 0.183321 ESP Fit Center 1726 is at -3.164015 -3.138010 0.183321 ESP Fit Center 1727 is at -4.901483 -3.343380 -0.083662 ESP Fit Center 1728 is at -4.607370 -3.666006 -0.083662 ESP Fit Center 1729 is at -4.216572 -3.860601 -0.083662 ESP Fit Center 1730 is at -3.781867 -3.900882 -0.083662 ESP Fit Center 1731 is at -3.361967 -3.781410 -0.083662 ESP Fit Center 1732 is at -3.013579 -3.518320 -0.083662 ESP Fit Center 1733 is at -2.783756 -3.147143 -0.083662 ESP Fit Center 1734 is at -5.202317 -3.349277 -0.431601 ESP Fit Center 1735 is at -4.958010 -3.707609 -0.431601 ESP Fit Center 1736 is at -4.618938 -3.978010 -0.431601 ESP Fit Center 1737 is at -4.215227 -4.136455 -0.431601 ESP Fit Center 1738 is at -3.782750 -4.168865 -0.431601 ESP Fit Center 1739 is at -3.359934 -4.072359 -0.431601 ESP Fit Center 1740 is at -2.984347 -3.855515 -0.431601 ESP Fit Center 1741 is at -2.689363 -3.537597 -0.431601 ESP Fit Center 1742 is at -2.501192 -3.146856 -0.431601 ESP Fit Center 1743 is at -2.268721 -2.718010 -0.836785 ESP Fit Center 1744 is at -5.296824 -3.529388 -0.836785 ESP Fit Center 1745 is at -5.038938 -3.865471 -0.836785 ESP Fit Center 1746 is at -4.702854 -4.123358 -0.836785 ESP Fit Center 1747 is at -4.311477 -4.285471 -0.836785 ESP Fit Center 1748 is at -3.891477 -4.340766 -0.836785 ESP Fit Center 1749 is at -3.471477 -4.285471 -0.836785 ESP Fit Center 1750 is at -3.080099 -4.123358 -0.836785 ESP Fit Center 1751 is at -2.744015 -3.865471 -0.836785 ESP Fit Center 1752 is at -2.486129 -3.529388 -0.836785 ESP Fit Center 1753 is at -2.324015 -3.138010 -0.836785 ESP Fit Center 1754 is at -2.211477 -2.718010 -1.271601 ESP Fit Center 1755 is at -2.264257 -2.300211 -1.271601 ESP Fit Center 1756 is at -5.250625 -3.705489 -1.271601 ESP Fit Center 1757 is at -4.962349 -4.012472 -1.271601 ESP Fit Center 1758 is at -4.606786 -4.238120 -1.271601 ESP Fit Center 1759 is at -4.206277 -4.368253 -1.271601 ESP Fit Center 1760 is at -3.785989 -4.394695 -1.271601 ESP Fit Center 1761 is at -3.372328 -4.315785 -1.271601 ESP Fit Center 1762 is at -2.991288 -4.136481 -1.271601 ESP Fit Center 1763 is at -2.666809 -3.868049 -1.271601 ESP Fit Center 1764 is at -2.419281 -3.527356 -1.271601 ESP Fit Center 1765 is at -2.264257 -3.135809 -1.271601 ESP Fit Center 1766 is at -2.268721 -2.718010 -1.706417 ESP Fit Center 1767 is at -2.324015 -2.298010 -1.706417 ESP Fit Center 1768 is at -5.038938 -3.865471 -1.706417 ESP Fit Center 1769 is at -4.702854 -4.123358 -1.706417 ESP Fit Center 1770 is at -4.311477 -4.285471 -1.706417 ESP Fit Center 1771 is at -3.891477 -4.340766 -1.706417 ESP Fit Center 1772 is at -3.471477 -4.285471 -1.706417 ESP Fit Center 1773 is at -3.080099 -4.123358 -1.706417 ESP Fit Center 1774 is at -2.744015 -3.865471 -1.706417 ESP Fit Center 1775 is at -2.486129 -3.529388 -1.706417 ESP Fit Center 1776 is at -2.324015 -3.138010 -1.706417 ESP Fit Center 1777 is at -2.436554 -2.718010 -2.111601 ESP Fit Center 1778 is at -4.618938 -3.978010 -2.111601 ESP Fit Center 1779 is at -4.215227 -4.136455 -2.111601 ESP Fit Center 1780 is at -3.782750 -4.168865 -2.111601 ESP Fit Center 1781 is at -3.359934 -4.072359 -2.111601 ESP Fit Center 1782 is at -2.984347 -3.855515 -2.111601 ESP Fit Center 1783 is at -2.689363 -3.537597 -2.111601 ESP Fit Center 1784 is at -2.501192 -3.146856 -2.111601 ESP Fit Center 1785 is at -2.703537 -2.718010 -2.459541 ESP Fit Center 1786 is at -4.216572 -3.860601 -2.459541 ESP Fit Center 1787 is at -3.781867 -3.900882 -2.459541 ESP Fit Center 1788 is at -3.361967 -3.781410 -2.459541 ESP Fit Center 1789 is at -3.013579 -3.518320 -2.459541 ESP Fit Center 1790 is at -2.783756 -3.147143 -2.459541 ESP Fit Center 1791 is at -3.891477 -3.558010 -2.726524 ESP Fit Center 1792 is at -3.471477 -3.445471 -2.726524 ESP Fit Center 1793 is at -3.164015 -3.138010 -2.726524 ESP Fit Center 1794 is at 3.703587 -1.644387 2.176976 ESP Fit Center 1795 is at 3.911965 -2.005307 2.140514 ESP Fit Center 1796 is at 5.782048 -2.844387 -0.223024 ESP Fit Center 1797 is at 2.070234 -3.352740 -0.639780 ESP Fit Center 1798 is at 2.401521 -3.616933 -0.639780 ESP Fit Center 1799 is at 5.483500 -3.199450 -0.639780 ESP Fit Center 1800 is at 5.732564 -2.856644 -0.639780 ESP Fit Center 1801 is at 2.226704 -3.348800 -1.043873 ESP Fit Center 1802 is at 2.575956 -3.597501 -1.043873 ESP Fit Center 1803 is at 2.965963 -3.775611 -1.043873 ESP Fit Center 1804 is at 5.011767 -3.481469 -1.043873 ESP Fit Center 1805 is at 5.335797 -3.200696 -1.043873 ESP Fit Center 1806 is at 5.600834 -2.863673 -1.043873 ESP Fit Center 1807 is at 5.797300 -2.482583 -1.043873 ESP Fit Center 1808 is at 2.126538 -2.998239 -1.423024 ESP Fit Center 1809 is at 2.431349 -3.287983 -1.423024 ESP Fit Center 1810 is at 2.788245 -3.510438 -1.423024 ESP Fit Center 1811 is at 3.182616 -3.656497 -1.423024 ESP Fit Center 1812 is at 3.598315 -3.720180 -1.423024 ESP Fit Center 1813 is at 4.018324 -3.698879 -1.423024 ESP Fit Center 1814 is at 4.425447 -3.593468 -1.423024 ESP Fit Center 1815 is at 4.803018 -3.408260 -1.423024 ESP Fit Center 1816 is at 5.135578 -3.150840 -1.423024 ESP Fit Center 1817 is at 5.409512 -2.831745 -1.423024 ESP Fit Center 1818 is at 5.613605 -2.464040 -1.423024 ESP Fit Center 1819 is at 5.739502 -2.062778 -1.423024 ESP Fit Center 1820 is at 4.758208 -0.863387 2.439902 ESP Fit Center 1821 is at 5.169807 -0.863387 2.401762 ESP Fit Center 1822 is at 4.964007 -0.506932 2.401762 ESP Fit Center 1823 is at 4.552408 -0.506932 2.401762 ESP Fit Center 1824 is at 4.346609 -0.863387 2.401762 ESP Fit Center 1825 is at 4.552408 -1.219842 2.401762 ESP Fit Center 1826 is at 4.964007 -1.219842 2.401762 ESP Fit Center 1827 is at 5.567389 -0.863387 2.288640 ESP Fit Center 1828 is at 5.458979 -0.458796 2.288640 ESP Fit Center 1829 is at 5.162798 -0.162615 2.288640 ESP Fit Center 1830 is at 4.758208 -0.054206 2.288640 ESP Fit Center 1831 is at 4.353617 -0.162615 2.288640 ESP Fit Center 1832 is at 4.057436 -0.458796 2.288640 ESP Fit Center 1833 is at 3.949026 -0.863387 2.288640 ESP Fit Center 1834 is at 4.057436 -1.267978 2.288640 ESP Fit Center 1835 is at 4.353617 -1.564159 2.288640 ESP Fit Center 1836 is at 4.758208 -1.672568 2.288640 ESP Fit Center 1837 is at 5.162798 -1.564159 2.288640 ESP Fit Center 1838 is at 5.458979 -1.267978 2.288640 ESP Fit Center 1839 is at 5.937416 -0.863387 2.104389 ESP Fit Center 1840 is at 5.857787 -0.437408 2.104389 ESP Fit Center 1841 is at 5.629653 -0.068960 2.104389 ESP Fit Center 1842 is at 5.283826 0.192197 2.104389 ESP Fit Center 1843 is at 4.867011 0.310791 2.104389 ESP Fit Center 1844 is at 4.435502 0.270806 2.104389 ESP Fit Center 1845 is at 4.047576 0.077641 2.104389 ESP Fit Center 1846 is at 3.755625 -0.242614 2.104389 ESP Fit Center 1847 is at 4.435502 -1.997579 2.104389 ESP Fit Center 1848 is at 4.867011 -2.037565 2.104389 ESP Fit Center 1849 is at 5.283826 -1.918971 2.104389 ESP Fit Center 1850 is at 5.629653 -1.657814 2.104389 ESP Fit Center 1851 is at 5.857787 -1.289366 2.104389 ESP Fit Center 1852 is at 6.267286 -0.863387 1.855282 ESP Fit Center 1853 is at 6.206158 -0.438230 1.855282 ESP Fit Center 1854 is at 6.027725 -0.047518 1.855282 ESP Fit Center 1855 is at 5.746444 0.277098 1.855282 ESP Fit Center 1856 is at 5.385102 0.509319 1.855282 ESP Fit Center 1857 is at 4.972972 0.630331 1.855282 ESP Fit Center 1858 is at 4.543444 0.630331 1.855282 ESP Fit Center 1859 is at 4.131314 0.509319 1.855282 ESP Fit Center 1860 is at 3.769972 0.277098 1.855282 ESP Fit Center 1861 is at 4.972972 -2.357105 1.855282 ESP Fit Center 1862 is at 5.385102 -2.236093 1.855282 ESP Fit Center 1863 is at 5.746444 -2.003872 1.855282 ESP Fit Center 1864 is at 6.027725 -1.679256 1.855282 ESP Fit Center 1865 is at 6.206158 -1.288543 1.855282 ESP Fit Center 1866 is at 6.545766 -0.863387 1.549804 ESP Fit Center 1867 is at 6.497582 -0.451148 1.549804 ESP Fit Center 1868 is at 6.355628 -0.061132 1.549804 ESP Fit Center 1869 is at 6.127557 0.285634 1.549804 ESP Fit Center 1870 is at 5.825664 0.570455 1.549804 ESP Fit Center 1871 is at 5.466224 0.777978 1.549804 ESP Fit Center 1872 is at 5.068614 0.897015 1.549804 ESP Fit Center 1873 is at 4.654270 0.921147 1.549804 ESP Fit Center 1874 is at 4.245530 0.849075 1.549804 ESP Fit Center 1875 is at 3.864428 0.684684 1.549804 ESP Fit Center 1876 is at 5.466224 -2.504752 1.549804 ESP Fit Center 1877 is at 5.825664 -2.297229 1.549804 ESP Fit Center 1878 is at 6.127557 -2.012407 1.549804 ESP Fit Center 1879 is at 6.355628 -1.665642 1.549804 ESP Fit Center 1880 is at 6.497582 -1.275626 1.549804 ESP Fit Center 1881 is at 6.763374 -0.863387 1.198356 ESP Fit Center 1882 is at 6.719556 -0.446490 1.198356 ESP Fit Center 1883 is at 6.590018 -0.047813 1.198356 ESP Fit Center 1884 is at 6.380421 0.315220 1.198356 ESP Fit Center 1885 is at 6.099926 0.626742 1.198356 ESP Fit Center 1886 is at 5.760791 0.873138 1.198356 ESP Fit Center 1887 is at 5.377838 1.043639 1.198356 ESP Fit Center 1888 is at 4.138577 1.043639 1.198356 ESP Fit Center 1889 is at 3.755625 0.873138 1.198356 ESP Fit Center 1890 is at 5.760791 -2.599911 1.198356 ESP Fit Center 1891 is at 6.099926 -2.353515 1.198356 ESP Fit Center 1892 is at 6.380421 -2.041994 1.198356 ESP Fit Center 1893 is at 6.590018 -1.678961 1.198356 ESP Fit Center 1894 is at 6.719556 -1.280284 1.198356 ESP Fit Center 1895 is at 6.912697 -0.863387 0.812908 ESP Fit Center 1896 is at 6.871299 -0.443067 0.812908 ESP Fit Center 1897 is at 6.748696 -0.038900 0.812908 ESP Fit Center 1898 is at 6.549600 0.333583 0.812908 ESP Fit Center 1899 is at 6.281662 0.660067 0.812908 ESP Fit Center 1900 is at 5.955178 -2.654779 0.812908 ESP Fit Center 1901 is at 6.281662 -2.386841 0.812908 ESP Fit Center 1902 is at 6.549600 -2.060357 0.812908 ESP Fit Center 1903 is at 6.748696 -1.687874 0.812908 ESP Fit Center 1904 is at 6.871299 -1.283707 0.812908 ESP Fit Center 1905 is at 6.988652 -0.863387 0.406584 ESP Fit Center 1906 is at 6.948345 -0.441273 0.406584 ESP Fit Center 1907 is at 6.828881 -0.034414 0.406584 ESP Fit Center 1908 is at 6.634577 0.342482 0.406584 ESP Fit Center 1909 is at 6.051993 -2.680253 0.406584 ESP Fit Center 1910 is at 6.372456 -2.402570 0.406584 ESP Fit Center 1911 is at 6.634577 -2.069256 0.406584 ESP Fit Center 1912 is at 6.828881 -1.692359 0.406584 ESP Fit Center 1913 is at 6.948345 -1.285501 0.406584 ESP Fit Center 1914 is at 6.988652 -0.863387 -0.006779 ESP Fit Center 1915 is at 6.948345 -0.441273 -0.006779 ESP Fit Center 1916 is at 6.828881 -0.034414 -0.006779 ESP Fit Center 1917 is at 6.634577 0.342482 -0.006779 ESP Fit Center 1918 is at 6.051993 -2.680253 -0.006779 ESP Fit Center 1919 is at 6.372456 -2.402570 -0.006779 ESP Fit Center 1920 is at 6.634577 -2.069256 -0.006779 ESP Fit Center 1921 is at 6.828881 -1.692359 -0.006779 ESP Fit Center 1922 is at 6.948345 -1.285501 -0.006779 ESP Fit Center 1923 is at 6.912697 -0.863387 -0.413103 ESP Fit Center 1924 is at 6.871299 -0.443067 -0.413103 ESP Fit Center 1925 is at 6.748696 -0.038900 -0.413103 ESP Fit Center 1926 is at 5.955178 -2.654779 -0.413103 ESP Fit Center 1927 is at 6.281662 -2.386841 -0.413103 ESP Fit Center 1928 is at 6.549600 -2.060357 -0.413103 ESP Fit Center 1929 is at 6.748696 -1.687874 -0.413103 ESP Fit Center 1930 is at 6.871299 -1.283707 -0.413103 ESP Fit Center 1931 is at 6.763374 -0.863387 -0.798551 ESP Fit Center 1932 is at 6.719556 -0.446490 -0.798551 ESP Fit Center 1933 is at 6.099926 -2.353515 -0.798551 ESP Fit Center 1934 is at 6.380421 -2.041994 -0.798551 ESP Fit Center 1935 is at 6.590018 -1.678961 -0.798551 ESP Fit Center 1936 is at 6.719556 -1.280284 -0.798551 ESP Fit Center 1937 is at 6.545766 -0.863387 -1.149999 ESP Fit Center 1938 is at 6.497582 -0.451148 -1.149999 ESP Fit Center 1939 is at 5.825664 -2.297229 -1.149999 ESP Fit Center 1940 is at 6.127557 -2.012407 -1.149999 ESP Fit Center 1941 is at 6.355628 -1.665642 -1.149999 ESP Fit Center 1942 is at 6.497582 -1.275626 -1.149999 ESP Fit Center 1943 is at 6.267286 -0.863387 -1.455478 ESP Fit Center 1944 is at 5.746444 -2.003872 -1.455478 ESP Fit Center 1945 is at 6.027725 -1.679256 -1.455478 ESP Fit Center 1946 is at 6.206158 -1.288543 -1.455478 ESP Fit Center 1947 is at 5.937416 -0.863387 -1.704584 ESP Fit Center 1948 is at 5.629653 -1.657814 -1.704584 ESP Fit Center 1949 is at 5.857787 -1.289366 -1.704584 ESP Fit Center 1950 is at 5.567389 -0.863387 -1.888835 ESP Fit Center 1951 is at 0.014547 1.797397 2.629804 ESP Fit Center 1952 is at -0.057822 2.207821 2.629804 ESP Fit Center 1953 is at -0.266200 2.568742 2.629804 ESP Fit Center 1954 is at -0.585453 2.836627 2.629804 ESP Fit Center 1955 is at 0.300030 2.213610 2.389849 ESP Fit Center 1956 is at 0.132651 2.598954 2.389849 ESP Fit Center 1957 is at -0.132485 2.924850 2.389849 ESP Fit Center 1958 is at -0.475716 3.167129 2.389849 ESP Fit Center 1959 is at -0.871584 3.307820 2.389849 ESP Fit Center 1960 is at 0.222924 2.979166 2.094033 ESP Fit Center 1961 is at -0.087573 3.272106 2.094033 ESP Fit Center 1962 is at -0.457258 3.485543 2.094033 ESP Fit Center 1963 is at -0.866200 3.607972 2.094033 ESP Fit Center 1964 is at -1.292353 3.632793 2.094033 ESP Fit Center 1965 is at 0.246537 3.303850 1.751343 ESP Fit Center 1966 is at -0.086022 3.561271 1.751343 ESP Fit Center 1967 is at -0.463593 3.746478 1.751343 ESP Fit Center 1968 is at -0.870717 3.851890 1.751343 ESP Fit Center 1969 is at -1.290726 3.873190 1.751343 ESP Fit Center 1970 is at -1.706425 3.809507 1.751343 ESP Fit Center 1971 is at -2.100796 3.663448 1.751343 ESP Fit Center 1972 is at 0.122727 3.634479 1.372191 ESP Fit Center 1973 is at -0.248584 3.848855 1.372191 ESP Fit Center 1974 is at -0.653755 3.989087 1.372191 ESP Fit Center 1975 is at -0.065447 3.878718 0.968098 ESP Fit Center 1976 is at -2.713775 2.007460 -1.287164 ESP Fit Center 1977 is at -2.313085 2.207821 -1.527118 ESP Fit Center 1978 is at -2.385453 1.797397 -1.527118 ESP Fit Center 1979 is at -1.896329 2.207821 -1.703920 ESP Fit Center 1980 is at -2.006302 1.797397 -1.703920 ESP Fit Center 1981 is at -1.602209 1.797397 -1.812196 ESP Fit Center 1982 is at 0.718837 1.838872 2.322825 ESP Fit Center 1983 is at 0.418386 2.139323 2.322825 ESP Fit Center 1984 is at 1.135593 1.838872 2.146024 ESP Fit Center 1985 is at 0.927215 2.199793 2.146024 ESP Fit Center 1986 is at 0.607962 2.467678 2.146024 ESP Fit Center 1987 is at 1.326066 2.230005 1.906070 ESP Fit Center 1988 is at 1.060930 2.555901 1.906070 ESP Fit Center 1989 is at 0.717700 2.798180 1.906070 ESP Fit Center 1990 is at 1.650911 2.253568 1.610253 ESP Fit Center 1991 is at 1.416340 2.610217 1.610253 ESP Fit Center 1992 is at 1.105842 2.903157 1.610253 ESP Fit Center 1993 is at 0.736157 3.116594 1.610253 ESP Fit Center 1994 is at 1.917980 2.248101 1.267563 ESP Fit Center 1995 is at -0.881677 0.168116 -1.770944 ESP Fit Center 1996 is at -0.508654 -0.025169 -1.770944 ESP Fit Center 1997 is at -1.119669 1.018024 -2.010898 ESP Fit Center 1998 is at -0.911291 0.657103 -2.010898 ESP Fit Center 1999 is at -0.592038 0.389217 -2.010898 ESP Fit Center 2000 is at -0.200416 0.246678 -2.010898 ESP Fit Center 2001 is at 0.706604 1.066066 2.631560 ESP Fit Center 2002 is at 1.625858 1.016563 2.454758 ESP Fit Center 2003 is at 1.306604 1.284448 2.454758 ESP Fit Center 2004 is at 0.914982 1.426987 2.454758 ESP Fit Center 2005 is at 0.498226 1.426987 2.454758 ESP Fit Center 2006 is at 2.192087 0.661430 2.214804 ESP Fit Center 2007 is at 2.024709 1.046775 2.214804 ESP Fit Center 2008 is at 1.759572 1.372671 2.214804 ESP Fit Center 2009 is at 1.416342 1.614949 2.214804 ESP Fit Center 2010 is at 2.349554 1.070338 1.918988 ESP Fit Center 2011 is at 2.114982 1.426987 1.918988 ESP Fit Center 2012 is at 1.804484 1.719926 1.918988 ESP Fit Center 2013 is at 2.138595 1.751671 1.576297 ESP Fit Center 2014 is at 1.806035 2.009091 1.576297 ESP Fit Center 2015 is at -0.870445 -1.108635 -0.823703 ESP Fit Center 2016 is at -0.555056 -1.092064 -1.166393 ESP Fit Center 2017 is at -0.212649 -1.346976 -1.166393 ESP Fit Center 2018 is at 0.179315 -1.516053 -1.166393 ESP Fit Center 2019 is at -0.708369 -0.369392 -1.462209 ESP Fit Center 2020 is at -0.490078 -0.728356 -1.462209 ESP Fit Center 2021 is at -0.183035 -1.015114 -1.462209 ESP Fit Center 2022 is at 0.189989 -1.208399 -1.462209 ESP Fit Center 2023 is at -0.421027 -0.165207 -1.702164 ESP Fit Center 2024 is at -0.212649 -0.526128 -1.702164 ESP Fit Center 2025 is at 0.106604 -0.794013 -1.702164 ESP Fit Center 2026 is at -0.004271 -0.165207 -1.878965 ESP Fit Center 2027 is at 0.466501 -0.845394 3.599779 ESP Fit Center 2028 is at 0.883257 -0.845394 3.563317 ESP Fit Center 2029 is at 0.674879 -0.484473 3.563317 ESP Fit Center 2030 is at 0.258123 -0.484473 3.563317 ESP Fit Center 2031 is at 0.049745 -0.845394 3.563317 ESP Fit Center 2032 is at 0.258123 -1.206315 3.563317 ESP Fit Center 2033 is at 0.674879 -1.206315 3.563317 ESP Fit Center 2034 is at 1.287349 -0.845394 3.455041 ESP Fit Center 2035 is at 1.177377 -0.434969 3.455041 ESP Fit Center 2036 is at 0.876925 -0.134518 3.455041 ESP Fit Center 2037 is at 0.466501 -0.024545 3.455041 ESP Fit Center 2038 is at 0.056077 -0.134518 3.455041 ESP Fit Center 2039 is at -0.244374 -0.434969 3.455041 ESP Fit Center 2040 is at -0.354347 -0.845394 3.455041 ESP Fit Center 2041 is at -0.244374 -1.255818 3.455041 ESP Fit Center 2042 is at 0.056077 -1.556269 3.455041 ESP Fit Center 2043 is at 0.466501 -1.666242 3.455041 ESP Fit Center 2044 is at 0.876925 -1.556269 3.455041 ESP Fit Center 2045 is at 1.177377 -1.255818 3.455041 ESP Fit Center 2046 is at 1.594132 -0.434969 3.278240 ESP Fit Center 2047 is at 1.385754 -0.074048 3.278240 ESP Fit Center 2048 is at 1.066501 0.193837 3.278240 ESP Fit Center 2049 is at 0.674879 0.336376 3.278240 ESP Fit Center 2050 is at 0.258123 0.336376 3.278240 ESP Fit Center 2051 is at -0.661130 -1.255818 3.278240 ESP Fit Center 2052 is at -0.452752 -1.616739 3.278240 ESP Fit Center 2053 is at -0.133499 -1.884624 3.278240 ESP Fit Center 2054 is at 0.258123 -2.027163 3.278240 ESP Fit Center 2055 is at 0.674879 -2.027163 3.278240 ESP Fit Center 2056 is at 1.784606 -0.043836 3.038286 ESP Fit Center 2057 is at 1.519469 0.282060 3.038286 ESP Fit Center 2058 is at 1.176239 0.524338 3.038286 ESP Fit Center 2059 is at 0.780371 0.665030 3.038286 ESP Fit Center 2060 is at 0.361224 0.693700 3.038286 ESP Fit Center 2061 is at -0.948472 -1.460003 3.038286 ESP Fit Center 2062 is at -0.730181 -1.818967 3.038286 ESP Fit Center 2063 is at -0.423138 -2.105725 3.038286 ESP Fit Center 2064 is at -0.050114 -2.299010 3.038286 ESP Fit Center 2065 is at 0.361224 -2.384487 3.038286 ESP Fit Center 2066 is at 1.874879 0.336376 2.742469 ESP Fit Center 2067 is at 1.564381 0.629315 2.742469 ESP Fit Center 2068 is at 1.194696 0.842753 2.742469 ESP Fit Center 2069 is at 0.785754 0.965182 2.742469 ESP Fit Center 2070 is at 0.359601 0.990003 2.742469 ESP Fit Center 2071 is at -1.261130 -1.474200 2.742469 ESP Fit Center 2072 is at -1.069549 -1.855669 2.742469 ESP Fit Center 2073 is at -0.795159 -2.182675 2.742469 ESP Fit Center 2074 is at -0.452752 -2.437587 2.742469 ESP Fit Center 2075 is at -0.060789 -2.606664 2.742469 ESP Fit Center 2076 is at 2.172426 0.341965 2.399779 ESP Fit Center 2077 is at -1.350794 -1.854075 2.399779 ESP Fit Center 2078 is at -1.110548 -2.199246 2.399779 ESP Fit Center 2079 is at -0.805737 -2.488990 2.399779 ESP Fit Center 2080 is at -0.448841 -2.711445 2.399779 ESP Fit Center 2081 is at -0.054470 -2.857504 2.399779 ESP Fit Center 2082 is at -1.538056 -1.878815 2.020627 ESP Fit Center 2083 is at -1.306255 -2.239504 2.020627 ESP Fit Center 2084 is at -1.010382 -2.549807 2.020627 ESP Fit Center 2085 is at -0.661130 -2.798508 2.020627 ESP Fit Center 2086 is at -0.271123 -2.976618 2.020627 ESP Fit Center 2087 is at -1.445642 -2.234647 1.616534 ESP Fit Center 2088 is at -1.166852 -2.553747 1.616534 ESP Fit Center 2089 is at -0.835565 -2.817940 1.616534 ESP Fit Center 2090 is at -0.462429 -3.018733 1.616534 ESP Fit Center 2091 is at -1.076189 -2.683900 1.199779 ESP Fit Center 2092 is at -0.733499 -2.923855 1.199779 ESP Fit Center 2093 is at -1.166852 -2.553747 0.783023 ESP Fit Center 2094 is at -0.835565 -2.817940 0.783023 ESP Fit Center 2095 is at -0.462429 -3.018733 0.783023 ESP Fit Center 2096 is at -1.010382 -2.549807 0.378931 ESP Fit Center 2097 is at -0.661130 -2.798508 0.378931 ESP Fit Center 2098 is at -0.805737 -2.488990 -0.000221 ESP Fit Center 2099 is at -0.448841 -2.711445 -0.000221 ESP Fit Center 2100 is at -0.795159 -2.182675 -0.342911 ESP Fit Center 2101 is at -0.452752 -2.437587 -0.342911 ESP Fit Center 2102 is at -0.730181 -1.818967 -0.638728 ESP Fit Center 2103 is at -0.423138 -2.105725 -0.638728 ESP Fit Center 2104 is at -0.452752 -1.616739 -0.878682 ESP Fit Center 2105 is at -0.133499 -1.884624 -0.878682 ESP Fit Center 2106 is at 1.495516 -1.591727 3.451982 ESP Fit Center 2107 is at 1.912272 -1.591727 3.415521 ESP Fit Center 2108 is at 1.703894 -1.230806 3.415521 ESP Fit Center 2109 is at 1.078761 -1.591727 3.415521 ESP Fit Center 2110 is at 1.287138 -1.952648 3.415521 ESP Fit Center 2111 is at 1.703894 -1.952648 3.415521 ESP Fit Center 2112 is at 2.316364 -1.591727 3.307244 ESP Fit Center 2113 is at 2.206392 -1.181302 3.307244 ESP Fit Center 2114 is at 1.905940 -0.880851 3.307244 ESP Fit Center 2115 is at 0.784641 -2.002151 3.307244 ESP Fit Center 2116 is at 2.695516 -1.591727 3.130443 ESP Fit Center 2117 is at 2.623147 -1.181302 3.130443 ESP Fit Center 2118 is at 2.414769 -0.820382 3.130443 ESP Fit Center 2119 is at 2.095516 -0.552496 3.130443 ESP Fit Center 2120 is at 2.623147 -2.002151 3.130443 ESP Fit Center 2121 is at 3.038206 -1.591727 2.890489 ESP Fit Center 2122 is at 2.980999 -1.175514 2.890489 ESP Fit Center 2123 is at 2.813621 -0.790170 2.890489 ESP Fit Center 2124 is at 2.548484 -0.464273 2.890489 ESP Fit Center 2125 is at 2.205254 -0.221995 2.890489 ESP Fit Center 2126 is at 2.980999 -2.007940 2.890489 ESP Fit Center 2127 is at 3.334023 -1.591727 2.594672 ESP Fit Center 2128 is at 3.284466 -1.167738 2.594672 ESP Fit Center 2129 is at 3.138466 -0.766606 2.594672 ESP Fit Center 2130 is at 2.903894 -0.409957 2.594672 ESP Fit Center 2131 is at 2.593396 -0.117018 2.594672 ESP Fit Center 2132 is at 2.223711 0.096420 2.594672 ESP Fit Center 2133 is at 3.284466 -2.015715 2.594672 ESP Fit Center 2134 is at 3.573977 -1.591727 2.251982 ESP Fit Center 2135 is at 2.594947 0.172147 2.251982 ESP Fit Center 2136 is at 3.531431 -2.010118 2.251982 ESP Fit Center 2137 is at -0.137837 -3.300080 1.468738 ESP Fit Center 2138 is at -0.342991 -3.134417 1.051982 ESP Fit Center 2139 is at -0.047174 -3.430233 1.051982 ESP Fit Center 2140 is at -0.137837 -3.300080 0.635226 ESP Fit Center 2141 is at 0.193450 -3.564273 0.635226 ESP Fit Center 2142 is at -0.277240 -2.985837 0.231134 ESP Fit Center 2143 is at 0.018633 -3.296140 0.231134 ESP Fit Center 2144 is at 0.367885 -3.544841 0.231134 ESP Fit Center 2145 is at 0.757892 -3.722951 0.231134 ESP Fit Center 2146 is at -0.081533 -2.945579 -0.148018 ESP Fit Center 2147 is at 0.223278 -3.235323 -0.148018 ESP Fit Center 2148 is at 0.580174 -3.457778 -0.148018 ESP Fit Center 2149 is at 0.974545 -3.603837 -0.148018 ESP Fit Center 2150 is at 1.390244 -3.667520 -0.148018 ESP Fit Center 2151 is at 1.810253 -3.646219 -0.148018 ESP Fit Center 2152 is at -0.040534 -2.602003 -0.490708 ESP Fit Center 2153 is at 0.233856 -2.929008 -0.490708 ESP Fit Center 2154 is at 0.576263 -3.183920 -0.490708 ESP Fit Center 2155 is at 0.968226 -3.352997 -0.490708 ESP Fit Center 2156 is at 1.388616 -3.427123 -0.490708 ESP Fit Center 2157 is at 1.814769 -3.402302 -0.490708 ESP Fit Center 2158 is at 0.080543 -2.206336 -0.786525 ESP Fit Center 2159 is at 0.298834 -2.565300 -0.786525 ESP Fit Center 2160 is at 0.605877 -2.852058 -0.786525 ESP Fit Center 2161 is at 0.978901 -3.045343 -0.786525 ESP Fit Center 2162 is at 1.390239 -3.130821 -0.786525 ESP Fit Center 2163 is at 0.367885 -2.002151 -1.026479 ESP Fit Center 2164 is at 0.576263 -2.363072 -1.026479 ESP Fit Center 2165 is at 0.895516 -2.630957 -1.026479 ESP Fit Center 2166 is at 3.620455 -1.098675 2.249445 ESP Fit Center 2167 is at 3.548086 -0.688251 2.249445 ESP Fit Center 2168 is at 3.339708 -0.327330 2.249445 ESP Fit Center 2169 is at 3.020455 -0.059445 2.249445 ESP Fit Center 2170 is at 3.473423 0.028778 2.009491 ESP Fit Center 2171 is at 3.130193 0.271057 2.009491 ESP Fit Center 2172 is at 2.734325 0.411748 2.009491 ESP Fit Center 2173 is at 3.518335 0.376034 1.713674 ESP Fit Center 2174 is at 1.148217 -2.742272 -1.029016 ESP Fit Center 2175 is at 1.505113 -2.964727 -1.029016 ESP Fit Center 2176 is at 1.899484 -3.110786 -1.029016 ESP Fit Center 2177 is at 0.692824 -1.727482 -1.371706 ESP Fit Center 2178 is at 0.884405 -2.108951 -1.371706 ESP Fit Center 2179 is at 1.158795 -2.435957 -1.371706 ESP Fit Center 2180 is at 1.501202 -2.690869 -1.371706 ESP Fit Center 2181 is at 1.893165 -2.859945 -1.371706 ESP Fit Center 2182 is at 1.005482 -1.713285 -1.667523 ESP Fit Center 2183 is at 1.223773 -2.072249 -1.667523 ESP Fit Center 2184 is at 1.530816 -2.359007 -1.667523 ESP Fit Center 2185 is at 1.903840 -2.552292 -1.667523 ESP Fit Center 2186 is at 1.501202 -1.870020 -1.907477 ESP Fit Center 2187 is at 1.820455 -2.137906 -1.907477 ESP Fit Center 2188 is at 1.709580 -1.509099 -2.084278 ESP Fit Center 2189 is at 2.632500 0.502048 1.996992 ESP Fit Center 2190 is at 2.840878 0.862969 1.820191 ESP Fit Center 2191 is at 2.521625 1.130855 1.820191 ESP Fit Center 2192 is at 3.239729 0.893181 1.580237 ESP Fit Center 2193 is at 2.974593 1.219078 1.580237 ESP Fit Center 2194 is at 2.631363 1.461356 1.580237 ESP Fit Center 2195 is at 3.564574 0.916744 1.284420 ESP Fit Center 2196 is at 3.330003 1.273393 1.284420 ESP Fit Center 2197 is at 3.019505 1.566333 1.284420 ESP Fit Center 2198 is at 2.649820 1.779770 1.284420 ESP Fit Center 2199 is at 2.240878 1.902200 1.284420 ESP Fit Center 2200 is at 0.344576 -1.262228 -1.458270 ESP Fit Center 2201 is at 0.649386 -1.551972 -1.458270 ESP Fit Center 2202 is at 0.385575 -0.918652 -1.800960 ESP Fit Center 2203 is at 0.659965 -1.245657 -1.800960 ESP Fit Center 2204 is at 1.002371 -1.500569 -1.800960 ESP Fit Center 2205 is at 0.393303 -0.118439 -2.096777 ESP Fit Center 2206 is at 0.506652 -0.522985 -2.096777 ESP Fit Center 2207 is at 0.724942 -0.881949 -2.096777 ESP Fit Center 2208 is at 1.031986 -1.168707 -2.096777 ESP Fit Center 2209 is at 1.405009 -1.361993 -2.096777 ESP Fit Center 2210 is at 0.793994 -0.318800 -2.336731 ESP Fit Center 2211 is at 1.002371 -0.679721 -2.336731 ESP Fit Center 2212 is at 1.321625 -0.947606 -2.336731 ESP Fit Center 2213 is at 1.713247 -1.090145 -2.336731 ESP Fit Center 2214 is at 3.633318 1.341900 0.972780 ESP Fit Center 2215 is at 3.424940 1.702821 0.972780 ESP Fit Center 2216 is at 3.105687 1.970706 0.972780 ESP Fit Center 2217 is at 2.714065 2.113245 0.972780 ESP Fit Center 2218 is at 3.823792 1.733033 0.732826 ESP Fit Center 2219 is at 3.558655 2.058929 0.732826 ESP Fit Center 2220 is at 3.215425 2.301207 0.732826 ESP Fit Center 2221 is at 4.148637 1.756596 0.437010 ESP Fit Center 2222 is at 3.914065 2.113245 0.437010 ESP Fit Center 2223 is at 3.603567 2.406184 0.437010 ESP Fit Center 2224 is at 4.211612 2.118834 0.094319 ESP Fit Center 2225 is at 3.937678 2.437929 0.094319 ESP Fit Center 2226 is at 3.605118 2.695350 0.094319 ESP Fit Center 2227 is at 4.402934 2.150762 -0.284832 ESP Fit Center 2228 is at 4.137897 2.487785 -0.284832 ESP Fit Center 2229 is at 3.813868 2.768558 -0.284832 ESP Fit Center 2230 is at 4.534664 2.143733 -0.688925 ESP Fit Center 2231 is at 4.285601 2.486539 -0.688925 ESP Fit Center 2232 is at 3.979329 2.779364 -0.688925 ESP Fit Center 2233 is at 4.760949 1.752324 -1.105681 ESP Fit Center 2234 is at 4.584148 2.131476 -1.105681 ESP Fit Center 2235 is at 4.344194 2.474166 -1.105681 ESP Fit Center 2236 is at 4.048377 2.769982 -1.105681 ESP Fit Center 2237 is at 4.718514 1.761964 -1.522436 ESP Fit Center 2238 is at 4.534664 2.143733 -1.522436 ESP Fit Center 2239 is at 4.285601 2.486539 -1.522436 ESP Fit Center 2240 is at 4.720194 1.358287 -1.926529 ESP Fit Center 2241 is at 4.599400 1.769672 -1.926529 ESP Fit Center 2242 is at 4.402934 2.150762 -1.926529 ESP Fit Center 2243 is at 4.137897 2.487785 -1.926529 ESP Fit Center 2244 is at 4.584148 0.931476 -2.305681 ESP Fit Center 2245 is at 4.541602 1.349867 -2.305681 ESP Fit Center 2246 is at 4.415705 1.751129 -2.305681 ESP Fit Center 2247 is at 4.211612 2.118834 -2.305681 ESP Fit Center 2248 is at 4.415705 0.111822 -2.305681 ESP Fit Center 2249 is at 4.541602 0.513084 -2.305681 ESP Fit Center 2250 is at 4.344194 0.931476 -2.648371 ESP Fit Center 2251 is at 4.294637 1.355464 -2.648371 ESP Fit Center 2252 is at 4.148637 1.756596 -2.648371 ESP Fit Center 2253 is at 3.914065 2.113245 -2.648371 ESP Fit Center 2254 is at 0.969637 -0.078800 -2.648371 ESP Fit Center 2255 is at 1.244027 -0.405806 -2.648371 ESP Fit Center 2256 is at 1.586434 -0.660718 -2.648371 ESP Fit Center 2257 is at 1.978397 -0.829795 -2.648371 ESP Fit Center 2258 is at 2.398787 -0.903921 -2.648371 ESP Fit Center 2259 is at 3.914065 -0.250294 -2.648371 ESP Fit Center 2260 is at 4.148637 0.106355 -2.648371 ESP Fit Center 2261 is at 4.294637 0.507487 -2.648371 ESP Fit Center 2262 is at 4.048377 0.931476 -2.944187 ESP Fit Center 2263 is at 3.991170 1.347688 -2.944187 ESP Fit Center 2264 is at 3.823792 1.733033 -2.944187 ESP Fit Center 2265 is at 1.090714 0.316866 -2.944187 ESP Fit Center 2266 is at 1.309005 -0.042098 -2.944187 ESP Fit Center 2267 is at 1.616048 -0.328856 -2.944187 ESP Fit Center 2268 is at 1.989072 -0.522141 -2.944187 ESP Fit Center 2269 is at 2.400410 -0.607618 -2.944187 ESP Fit Center 2270 is at 2.819557 -0.578948 -2.944187 ESP Fit Center 2271 is at 3.215425 -0.438256 -2.944187 ESP Fit Center 2272 is at 3.558655 -0.195978 -2.944187 ESP Fit Center 2273 is at 3.823792 0.129918 -2.944187 ESP Fit Center 2274 is at 3.991170 0.515263 -2.944187 ESP Fit Center 2275 is at 3.705687 0.931476 -3.184141 ESP Fit Center 2276 is at 3.633318 1.341900 -3.184141 ESP Fit Center 2277 is at 3.424940 1.702821 -3.184141 ESP Fit Center 2278 is at 1.378056 0.521051 -3.184141 ESP Fit Center 2279 is at 1.586434 0.160130 -3.184141 ESP Fit Center 2280 is at 1.905687 -0.107755 -3.184141 ESP Fit Center 2281 is at 2.297309 -0.250294 -3.184141 ESP Fit Center 2282 is at 2.714065 -0.250294 -3.184141 ESP Fit Center 2283 is at 3.105687 -0.107755 -3.184141 ESP Fit Center 2284 is at 3.424940 0.160130 -3.184141 ESP Fit Center 2285 is at 3.633318 0.521051 -3.184141 ESP Fit Center 2286 is at 3.326535 0.931476 -3.360943 ESP Fit Center 2287 is at 3.216563 1.341900 -3.360943 ESP Fit Center 2288 is at 1.794812 0.521051 -3.360943 ESP Fit Center 2289 is at 2.095263 0.220600 -3.360943 ESP Fit Center 2290 is at 2.505687 0.110627 -3.360943 ESP Fit Center 2291 is at 2.916111 0.220600 -3.360943 ESP Fit Center 2292 is at 3.216563 0.521051 -3.360943 ESP Fit Center 2293 is at 2.922443 0.931476 -3.469219 ESP Fit Center 2294 is at 2.714065 1.292397 -3.469219 ESP Fit Center 2295 is at 2.088931 0.931476 -3.469219 ESP Fit Center 2296 is at 2.297309 0.570555 -3.469219 ESP Fit Center 2297 is at 2.714065 0.570555 -3.469219 ESP Fit Center 2298 is at 2.505687 0.931476 -3.505681 ESP Fit Center 2299 is at 2.467686 2.403357 0.941667 ESP Fit Center 2300 is at 2.884441 2.403357 0.764865 ESP Fit Center 2301 is at 2.676064 2.764277 0.764865 ESP Fit Center 2302 is at 2.356810 3.032163 0.764865 ESP Fit Center 2303 is at 3.074915 2.794489 0.524911 ESP Fit Center 2304 is at 2.809778 3.120386 0.524911 ESP Fit Center 2305 is at 2.466548 3.362664 0.524911 ESP Fit Center 2306 is at 3.399760 2.818053 0.229095 ESP Fit Center 2307 is at 3.165188 3.174702 0.229095 ESP Fit Center 2308 is at 2.854690 3.467641 0.229095 ESP Fit Center 2309 is at 2.485005 3.681079 0.229095 ESP Fit Center 2310 is at 3.666828 2.812586 -0.113596 ESP Fit Center 2311 is at 3.462735 3.180291 -0.113596 ESP Fit Center 2312 is at 3.188801 3.499386 -0.113596 ESP Fit Center 2313 is at 2.856241 3.756806 -0.113596 ESP Fit Center 2314 is at 2.478671 3.942014 -0.113596 ESP Fit Center 2315 is at 2.071547 4.047425 -0.113596 ESP Fit Center 2316 is at 3.850523 2.831129 -0.492747 ESP Fit Center 2317 is at 3.654058 3.212219 -0.492747 ESP Fit Center 2318 is at 3.389020 3.549242 -0.492747 ESP Fit Center 2319 is at 3.064991 3.830015 -0.492747 ESP Fit Center 2320 is at 2.693680 4.044391 -0.492747 ESP Fit Center 2321 is at 2.288508 4.184622 -0.492747 ESP Fit Center 2322 is at 3.969637 2.823420 -0.896840 ESP Fit Center 2323 is at 3.785787 3.205190 -0.896840 ESP Fit Center 2324 is at 3.536724 3.547996 -0.896840 ESP Fit Center 2325 is at 2.074076 4.335080 -0.896840 ESP Fit Center 2326 is at 4.012072 2.813781 -1.313596 ESP Fit Center 2327 is at 0.279927 0.288519 -2.134444 ESP Fit Center 2328 is at 0.179761 0.639080 -2.513596 ESP Fit Center 2329 is at 0.484572 0.349336 -2.513596 ESP Fit Center 2330 is at 0.220760 0.982656 -2.856286 ESP Fit Center 2331 is at 0.495150 0.655651 -2.856286 ESP Fit Center 2332 is at 0.837557 0.400739 -2.856286 ESP Fit Center 2333 is at 0.560128 2.966506 -3.152102 ESP Fit Center 2334 is at 0.228489 1.782869 -3.152102 ESP Fit Center 2335 is at 0.341837 1.378323 -3.152102 ESP Fit Center 2336 is at 0.560128 1.019359 -3.152102 ESP Fit Center 2337 is at 0.867171 0.732601 -3.152102 ESP Fit Center 2338 is at 1.240195 0.539316 -3.152102 ESP Fit Center 2339 is at 0.837557 2.764277 -3.392057 ESP Fit Center 2340 is at 0.629179 2.403357 -3.392057 ESP Fit Center 2341 is at 0.556810 1.992932 -3.392057 ESP Fit Center 2342 is at 0.629179 1.582508 -3.392057 ESP Fit Center 2343 is at 0.837557 1.221587 -3.392057 ESP Fit Center 2344 is at 1.156810 0.953702 -3.392057 ESP Fit Center 2345 is at 1.548432 0.811163 -3.392057 ESP Fit Center 2346 is at 2.884441 1.582508 -3.392057 ESP Fit Center 2347 is at 1.045935 2.403357 -3.568858 ESP Fit Center 2348 is at 0.935962 1.992932 -3.568858 ESP Fit Center 2349 is at 1.045935 1.582508 -3.568858 ESP Fit Center 2350 is at 1.346386 1.282057 -3.568858 ESP Fit Center 2351 is at 1.756810 1.172084 -3.568858 ESP Fit Center 2352 is at 2.167234 1.282057 -3.568858 ESP Fit Center 2353 is at 2.467686 1.582508 -3.568858 ESP Fit Center 2354 is at 1.340055 1.992932 -3.677134 ESP Fit Center 2355 is at 1.548432 1.632011 -3.677134 ESP Fit Center 2356 is at 1.965188 1.632011 -3.677134 ESP Fit Center 2357 is at 1.704802 2.688143 1.284221 ESP Fit Center 2358 is at 1.496424 3.049064 1.284221 ESP Fit Center 2359 is at 1.177171 3.316950 1.284221 ESP Fit Center 2360 is at 0.785548 3.459488 1.284221 ESP Fit Center 2361 is at 2.119861 2.277719 1.044267 ESP Fit Center 2362 is at 2.062654 2.693932 1.044267 ESP Fit Center 2363 is at 1.895275 3.079276 1.044267 ESP Fit Center 2364 is at 1.630139 3.405173 1.044267 ESP Fit Center 2365 is at 1.286909 3.647451 1.044267 ESP Fit Center 2366 is at 0.891040 3.788143 1.044267 ESP Fit Center 2367 is at 0.471894 3.816813 1.044267 ESP Fit Center 2368 is at 1.985548 3.459488 0.748450 ESP Fit Center 2369 is at 1.675051 3.752428 0.748450 ESP Fit Center 2370 is at 1.305366 3.965865 0.748450 ESP Fit Center 2371 is at 0.896424 4.088295 0.748450 ESP Fit Center 2372 is at 0.470271 4.113115 0.748450 ESP Fit Center 2373 is at 0.049881 4.038989 0.748450 ESP Fit Center 2374 is at 2.009162 3.784173 0.405760 ESP Fit Center 2375 is at 1.676602 4.041593 0.405760 ESP Fit Center 2376 is at 1.299031 4.226800 0.405760 ESP Fit Center 2377 is at 0.891907 4.332212 0.405760 ESP Fit Center 2378 is at 0.471898 4.353512 0.405760 ESP Fit Center 2379 is at 0.056199 4.289830 0.405760 ESP Fit Center 2380 is at 1.885351 4.114801 0.026608 ESP Fit Center 2381 is at 1.514040 4.329178 0.026608 ESP Fit Center 2382 is at 1.108869 4.469409 0.026608 ESP Fit Center 2383 is at 0.684480 4.530427 0.026608 ESP Fit Center 2384 is at 0.256213 4.510026 0.026608 ESP Fit Center 2385 is at -0.160453 4.408944 0.026608 ESP Fit Center 2386 is at 1.697178 4.359041 -0.377485 ESP Fit Center 2387 is at 1.307544 4.525578 -0.377485 ESP Fit Center 2388 is at 0.894436 4.619867 -0.377485 ESP Fit Center 2389 is at 0.471131 4.638878 -0.377485 ESP Fit Center 2390 is at 0.051234 4.581999 -0.377485 ESP Fit Center 2391 is at -0.351759 4.451058 -0.377485 ESP Fit Center 2392 is at 1.777171 4.356180 -0.794240 ESP Fit Center 2393 is at 1.398019 4.532981 -0.794240 ESP Fit Center 2394 is at 0.993926 4.641258 -0.794240 ESP Fit Center 2395 is at 0.577171 4.677719 -0.794240 ESP Fit Center 2396 is at 0.160415 4.641258 -0.794240 ESP Fit Center 2397 is at -0.243678 4.532981 -0.794240 ESP Fit Center 2398 is at -0.622829 4.356180 -0.794240 ESP Fit Center 2399 is at 1.307544 4.525578 -1.210996 ESP Fit Center 2400 is at 0.894436 4.619867 -1.210996 ESP Fit Center 2401 is at 0.471131 4.638878 -1.210996 ESP Fit Center 2402 is at 0.051234 4.581999 -1.210996 ESP Fit Center 2403 is at -0.351759 4.451058 -1.210996 ESP Fit Center 2404 is at -0.724896 4.250265 -1.210996 ESP Fit Center 2405 is at -1.056183 3.986073 -1.210996 ESP Fit Center 2406 is at 1.108869 4.469409 -1.615088 ESP Fit Center 2407 is at 0.684480 4.530427 -1.615088 ESP Fit Center 2408 is at 0.256213 4.510026 -1.615088 ESP Fit Center 2409 is at -0.160453 4.408944 -1.615088 ESP Fit Center 2410 is at -0.550460 4.230833 -1.615088 ESP Fit Center 2411 is at -0.899712 3.982133 -1.615088 ESP Fit Center 2412 is at -1.195585 3.671830 -1.615088 ESP Fit Center 2413 is at -1.427386 3.311140 -1.615088 ESP Fit Center 2414 is at 0.891907 4.332212 -1.994240 ESP Fit Center 2415 is at 0.471898 4.353512 -1.994240 ESP Fit Center 2416 is at 0.056199 4.289830 -1.994240 ESP Fit Center 2417 is at -0.338171 4.143771 -1.994240 ESP Fit Center 2418 is at -0.695068 3.921316 -1.994240 ESP Fit Center 2419 is at -0.999878 3.631571 -1.994240 ESP Fit Center 2420 is at -1.240125 3.286400 -1.994240 ESP Fit Center 2421 is at -1.405971 2.899934 -1.994240 ESP Fit Center 2422 is at -1.490626 2.487993 -1.994240 ESP Fit Center 2423 is at -1.490626 2.067445 -1.994240 ESP Fit Center 2424 is at -1.405971 1.655504 -1.994240 ESP Fit Center 2425 is at -1.240125 1.269038 -1.994240 ESP Fit Center 2426 is at 0.470271 4.113115 -2.336930 ESP Fit Center 2427 is at 0.049881 4.038989 -2.336930 ESP Fit Center 2428 is at -0.342083 3.869913 -2.336930 ESP Fit Center 2429 is at -0.684489 3.615000 -2.336930 ESP Fit Center 2430 is at -0.958879 3.287995 -2.336930 ESP Fit Center 2431 is at -1.150460 2.906525 -2.336930 ESP Fit Center 2432 is at -1.248905 2.491157 -2.336930 ESP Fit Center 2433 is at -1.248905 2.064281 -2.336930 ESP Fit Center 2434 is at -1.150460 1.648913 -2.336930 ESP Fit Center 2435 is at -0.958879 1.267443 -2.336930 ESP Fit Center 2436 is at -0.684489 0.940438 -2.336930 ESP Fit Center 2437 is at -0.342083 0.685526 -2.336930 ESP Fit Center 2438 is at 0.049881 0.516449 -2.336930 ESP Fit Center 2439 is at 0.471894 3.816813 -2.632747 ESP Fit Center 2440 is at 0.060555 3.731336 -2.632747 ESP Fit Center 2441 is at -0.312468 3.538051 -2.632747 ESP Fit Center 2442 is at -0.619512 3.251292 -2.632747 ESP Fit Center 2443 is at -0.837802 2.892329 -2.632747 ESP Fit Center 2444 is at -0.951151 2.487782 -2.632747 ESP Fit Center 2445 is at -0.951151 2.067656 -2.632747 ESP Fit Center 2446 is at -0.837802 1.663110 -2.632747 ESP Fit Center 2447 is at -0.619512 1.304146 -2.632747 ESP Fit Center 2448 is at -0.312468 1.017388 -2.632747 ESP Fit Center 2449 is at 0.060555 0.824102 -2.632747 ESP Fit Center 2450 is at 0.368793 3.459488 -2.872701 ESP Fit Center 2451 is at -0.022829 3.316950 -2.872701 ESP Fit Center 2452 is at -0.342083 3.049064 -2.872701 ESP Fit Center 2453 is at -0.550460 2.688143 -2.872701 ESP Fit Center 2454 is at -0.622829 2.277719 -2.872701 ESP Fit Center 2455 is at -0.550460 1.867295 -2.872701 ESP Fit Center 2456 is at -0.342083 1.506374 -2.872701 ESP Fit Center 2457 is at -0.022829 1.238489 -2.872701 ESP Fit Center 2458 is at 0.166746 2.988595 -3.049502 ESP Fit Center 2459 is at -0.133705 2.688143 -3.049502 ESP Fit Center 2460 is at -0.243678 2.277719 -3.049502 ESP Fit Center 2461 is at -0.133705 1.867295 -3.049502 ESP Fit Center 2462 is at 0.160415 2.277719 -3.157779 ESP Fit Center 2463 is at 3.805792 -2.614729 2.157334 ESP Fit Center 2464 is at 4.233032 -2.614729 2.109195 ESP Fit Center 2465 is at 4.019412 -2.244728 2.109195 ESP Fit Center 2466 is at 3.592172 -2.244728 2.109195 ESP Fit Center 2467 is at 3.592172 -2.984730 2.109195 ESP Fit Center 2468 is at 4.019412 -2.984730 2.109195 ESP Fit Center 2469 is at 4.638849 -2.614729 1.967194 ESP Fit Center 2470 is at 3.389263 -3.336177 1.967194 ESP Fit Center 2471 is at 3.805792 -3.447786 1.967194 ESP Fit Center 2472 is at 4.222320 -3.336177 1.967194 ESP Fit Center 2473 is at 4.527240 -3.031257 1.967194 ESP Fit Center 2474 is at 5.002892 -2.614729 1.738450 ESP Fit Center 2475 is at 3.207242 -3.651448 1.738450 ESP Fit Center 2476 is at 3.597918 -3.793643 1.738450 ESP Fit Center 2477 is at 4.013666 -3.793643 1.738450 ESP Fit Center 2478 is at 4.404342 -3.651448 1.738450 ESP Fit Center 2479 is at 4.722824 -3.384210 1.738450 ESP Fit Center 2480 is at 4.930698 -3.024161 1.738450 ESP Fit Center 2481 is at 3.182206 -3.980192 1.434434 ESP Fit Center 2482 is at 3.592161 -4.100566 1.434434 ESP Fit Center 2483 is at 4.019423 -4.100566 1.434434 ESP Fit Center 2484 is at 4.429378 -3.980192 1.434434 ESP Fit Center 2485 is at 4.788814 -3.749197 1.434434 ESP Fit Center 2486 is at 5.068611 -3.426294 1.434434 ESP Fit Center 2487 is at 5.246103 -3.037642 1.434434 ESP Fit Center 2488 is at 2.823119 -4.038376 1.070391 ESP Fit Center 2489 is at 3.192375 -4.232176 1.070391 ESP Fit Center 2490 is at 3.597280 -4.331976 1.070391 ESP Fit Center 2491 is at 4.014303 -4.331976 1.070391 ESP Fit Center 2492 is at 4.419209 -4.232176 1.070391 ESP Fit Center 2493 is at 4.788464 -4.038376 1.070391 ESP Fit Center 2494 is at 5.100611 -3.761838 1.070391 ESP Fit Center 2495 is at 5.337507 -3.418635 1.070391 ESP Fit Center 2496 is at 5.485385 -3.028712 1.070391 ESP Fit Center 2497 is at 2.638705 -4.078209 0.664574 ESP Fit Center 2498 is at 2.993622 -4.301218 0.664574 ESP Fit Center 2499 is at 3.389263 -4.439659 0.664574 ESP Fit Center 2500 is at 3.805792 -4.486590 0.664574 ESP Fit Center 2501 is at 4.222320 -4.439659 0.664574 ESP Fit Center 2502 is at 4.617962 -4.301218 0.664574 ESP Fit Center 2503 is at 4.972878 -4.078209 0.664574 ESP Fit Center 2504 is at 5.269272 -3.781815 0.664574 ESP Fit Center 2505 is at 5.492281 -3.426899 0.664574 ESP Fit Center 2506 is at 5.630722 -3.031257 0.664574 ESP Fit Center 2507 is at 2.411881 -3.935112 0.237334 ESP Fit Center 2508 is at 2.728313 -4.203892 0.237334 ESP Fit Center 2509 is at 3.095127 -4.398364 0.237334 ESP Fit Center 2510 is at 3.495170 -4.509436 0.237334 ESP Fit Center 2511 is at 3.909739 -4.531913 0.237334 ESP Fit Center 2512 is at 4.319446 -4.464745 0.237334 ESP Fit Center 2513 is at 4.705136 -4.311072 0.237334 ESP Fit Center 2514 is at 5.048774 -4.078080 0.237334 ESP Fit Center 2515 is at 5.334291 -3.776663 0.237334 ESP Fit Center 2516 is at 5.548337 -3.420916 0.237334 ESP Fit Center 2517 is at 5.680903 -3.027472 0.237334 ESP Fit Center 2518 is at 2.342312 -3.781815 -0.189906 ESP Fit Center 2519 is at 2.638705 -4.078209 -0.189906 ESP Fit Center 2520 is at 2.993622 -4.301218 -0.189906 ESP Fit Center 2521 is at 3.389263 -4.439659 -0.189906 ESP Fit Center 2522 is at 3.805792 -4.486590 -0.189906 ESP Fit Center 2523 is at 4.222320 -4.439659 -0.189906 ESP Fit Center 2524 is at 4.617962 -4.301218 -0.189906 ESP Fit Center 2525 is at 4.972878 -4.078209 -0.189906 ESP Fit Center 2526 is at 5.269272 -3.781815 -0.189906 ESP Fit Center 2527 is at 5.492281 -3.426899 -0.189906 ESP Fit Center 2528 is at 2.510973 -3.761838 -0.595723 ESP Fit Center 2529 is at 2.823119 -4.038376 -0.595723 ESP Fit Center 2530 is at 3.192375 -4.232176 -0.595723 ESP Fit Center 2531 is at 3.597280 -4.331976 -0.595723 ESP Fit Center 2532 is at 4.014303 -4.331976 -0.595723 ESP Fit Center 2533 is at 4.419209 -4.232176 -0.595723 ESP Fit Center 2534 is at 4.788464 -4.038376 -0.595723 ESP Fit Center 2535 is at 5.100611 -3.761838 -0.595723 ESP Fit Center 2536 is at 5.337507 -3.418635 -0.595723 ESP Fit Center 2537 is at 3.182206 -3.980192 -0.959767 ESP Fit Center 2538 is at 3.592161 -4.100566 -0.959767 ESP Fit Center 2539 is at 4.019423 -4.100566 -0.959767 ESP Fit Center 2540 is at 4.429378 -3.980192 -0.959767 ESP Fit Center 2541 is at 4.788814 -3.749197 -0.959767 ESP Fit Center 2542 is at 4.013666 -3.793643 -1.263783 ESP Fit Center 2543 is at -1.705714 3.856371 1.704342 ESP Fit Center 2544 is at -2.096390 3.714177 1.704342 ESP Fit Center 2545 is at -0.874254 4.042921 1.400326 ESP Fit Center 2546 is at -1.284209 4.163295 1.400326 ESP Fit Center 2547 is at -1.711471 4.163295 1.400326 ESP Fit Center 2548 is at -2.121426 4.042921 1.400326 ESP Fit Center 2549 is at -2.480862 3.811926 1.400326 ESP Fit Center 2550 is at -2.760660 3.489022 1.400326 ESP Fit Center 2551 is at -0.515168 4.101105 1.036282 ESP Fit Center 2552 is at -0.884423 4.294905 1.036282 ESP Fit Center 2553 is at -1.289329 4.394705 1.036282 ESP Fit Center 2554 is at -1.706352 4.394705 1.036282 ESP Fit Center 2555 is at -2.111257 4.294905 1.036282 ESP Fit Center 2556 is at -2.480513 4.101105 1.036282 ESP Fit Center 2557 is at -2.792659 3.824567 1.036282 ESP Fit Center 2558 is at -3.029555 3.481364 1.036282 ESP Fit Center 2559 is at -0.330754 4.140938 0.630466 ESP Fit Center 2560 is at -0.685670 4.363947 0.630466 ESP Fit Center 2561 is at -1.081312 4.502388 0.630466 ESP Fit Center 2562 is at -1.497840 4.549319 0.630466 ESP Fit Center 2563 is at -1.914369 4.502388 0.630466 ESP Fit Center 2564 is at -2.310010 4.363947 0.630466 ESP Fit Center 2565 is at -2.664927 4.140938 0.630466 ESP Fit Center 2566 is at -2.961320 3.844544 0.630466 ESP Fit Center 2567 is at -3.184329 3.489628 0.630466 ESP Fit Center 2568 is at -0.598496 4.373801 0.203226 ESP Fit Center 2569 is at -0.984186 4.527473 0.203226 ESP Fit Center 2570 is at -1.393893 4.594642 0.203226 ESP Fit Center 2571 is at -1.808462 4.572164 0.203226 ESP Fit Center 2572 is at -2.208505 4.461093 0.203226 ESP Fit Center 2573 is at -2.575319 4.266620 0.203226 ESP Fit Center 2574 is at -2.891751 3.997840 0.203226 ESP Fit Center 2575 is at -3.143006 3.667321 0.203226 ESP Fit Center 2576 is at -3.317334 3.290516 0.203226 ESP Fit Center 2577 is at -0.685670 4.363947 -0.224015 ESP Fit Center 2578 is at -1.081312 4.502388 -0.224015 ESP Fit Center 2579 is at -1.497840 4.549319 -0.224015 ESP Fit Center 2580 is at -1.914369 4.502388 -0.224015 ESP Fit Center 2581 is at -2.310010 4.363947 -0.224015 ESP Fit Center 2582 is at -2.664927 4.140938 -0.224015 ESP Fit Center 2583 is at -2.961320 3.844544 -0.224015 ESP Fit Center 2584 is at -3.184329 3.489628 -0.224015 ESP Fit Center 2585 is at -0.884423 4.294905 -0.629831 ESP Fit Center 2586 is at -1.289329 4.394705 -0.629831 ESP Fit Center 2587 is at -1.706352 4.394705 -0.629831 ESP Fit Center 2588 is at -2.111257 4.294905 -0.629831 ESP Fit Center 2589 is at -2.480513 4.101105 -0.629831 ESP Fit Center 2590 is at -2.792659 3.824567 -0.629831 ESP Fit Center 2591 is at -3.029555 3.481364 -0.629831 ESP Fit Center 2592 is at -3.177434 3.091440 -0.629831 ESP Fit Center 2593 is at -1.284209 4.163295 -0.993875 ESP Fit Center 2594 is at -1.711471 4.163295 -0.993875 ESP Fit Center 2595 is at -2.121426 4.042921 -0.993875 ESP Fit Center 2596 is at -2.480862 3.811926 -0.993875 ESP Fit Center 2597 is at -2.760660 3.489022 -0.993875 ESP Fit Center 2598 is at -2.938151 3.100371 -0.993875 ESP Fit Center 2599 is at -2.998957 2.677458 -0.993875 ESP Fit Center 2600 is at -1.289966 3.856371 -1.297891 ESP Fit Center 2601 is at -1.705714 3.856371 -1.297891 ESP Fit Center 2602 is at -2.096390 3.714177 -1.297891 ESP Fit Center 2603 is at -2.414872 3.446939 -1.297891 ESP Fit Center 2604 is at -2.622747 3.086890 -1.297891 ESP Fit Center 2605 is at -2.694941 2.677458 -1.297891 ESP Fit Center 2606 is at -1.497840 3.510514 -1.526635 ESP Fit Center 2607 is at -1.914369 3.398906 -1.526635 ESP Fit Center 2608 is at -2.219288 3.093986 -1.526635 ESP Fit Center 2609 is at -2.330897 2.677458 -1.526635 ESP Fit Center 2610 is at -1.711460 3.047458 -1.668636 ESP Fit Center 2611 is at -1.925080 2.677458 -1.668636 ESP Fit Center 2612 is at -1.803623 0.761644 3.898801 ESP Fit Center 2613 is at -2.422425 0.411689 3.790524 ESP Fit Center 2614 is at -2.012000 0.301717 3.790524 ESP Fit Center 2615 is at -0.812000 1.122565 3.613723 ESP Fit Center 2616 is at -3.139632 0.712141 3.613723 ESP Fit Center 2617 is at -2.931254 0.351220 3.613723 ESP Fit Center 2618 is at -2.612000 0.083334 3.613723 ESP Fit Center 2619 is at -0.526517 1.538778 3.373769 ESP Fit Center 2620 is at -2.901640 -0.137767 3.373769 ESP Fit Center 2621 is at -0.223051 1.546554 3.077952 ESP Fit Center 2622 is at -0.369051 1.947685 3.077952 ESP Fit Center 2623 is at 0.023914 1.540956 2.735262 ESP Fit Center 2624 is at -0.101983 1.942218 2.735262 ESP Fit Center 2625 is at -0.306076 2.309924 2.735262 ESP Fit Center 2626 is at 1.651459 -2.528134 3.468983 ESP Fit Center 2627 is at 2.078700 -2.528134 3.420845 ESP Fit Center 2628 is at 1.865079 -2.158133 3.420845 ESP Fit Center 2629 is at 1.437839 -2.158133 3.420845 ESP Fit Center 2630 is at 1.224219 -2.528134 3.420845 ESP Fit Center 2631 is at 1.437839 -2.898135 3.420845 ESP Fit Center 2632 is at 1.865079 -2.898135 3.420845 ESP Fit Center 2633 is at 2.484516 -2.528134 3.278843 ESP Fit Center 2634 is at 2.372908 -2.111606 3.278843 ESP Fit Center 2635 is at 0.818403 -2.528134 3.278843 ESP Fit Center 2636 is at 0.930011 -2.944662 3.278843 ESP Fit Center 2637 is at 1.234931 -3.249582 3.278843 ESP Fit Center 2638 is at 1.651459 -3.361191 3.278843 ESP Fit Center 2639 is at 2.067988 -3.249582 3.278843 ESP Fit Center 2640 is at 2.372908 -2.944662 3.278843 ESP Fit Center 2641 is at 2.848560 -2.528134 3.050100 ESP Fit Center 2642 is at 2.776366 -2.118702 3.050100 ESP Fit Center 2643 is at 0.454359 -2.528134 3.050100 ESP Fit Center 2644 is at 0.526553 -2.937567 3.050100 ESP Fit Center 2645 is at 0.734427 -3.297615 3.050100 ESP Fit Center 2646 is at 1.052909 -3.564853 3.050100 ESP Fit Center 2647 is at 1.443585 -3.707048 3.050100 ESP Fit Center 2648 is at 1.859334 -3.707048 3.050100 ESP Fit Center 2649 is at 2.250010 -3.564853 3.050100 ESP Fit Center 2650 is at 2.568491 -3.297615 3.050100 ESP Fit Center 2651 is at 2.776366 -2.937567 3.050100 ESP Fit Center 2652 is at 3.152576 -2.528134 2.746084 ESP Fit Center 2653 is at 0.211149 -2.951047 2.746084 ESP Fit Center 2654 is at 0.388640 -3.339699 2.746084 ESP Fit Center 2655 is at 0.668437 -3.662602 2.746084 ESP Fit Center 2656 is at 1.027873 -3.893598 2.746084 ESP Fit Center 2657 is at 1.437828 -4.013971 2.746084 ESP Fit Center 2658 is at 1.865090 -4.013971 2.746084 ESP Fit Center 2659 is at 2.275046 -3.893598 2.746084 ESP Fit Center 2660 is at 2.634482 -3.662602 2.746084 ESP Fit Center 2661 is at 2.914279 -3.339699 2.746084 ESP Fit Center 2662 is at 3.091770 -2.951047 2.746084 ESP Fit Center 2663 is at 3.381320 -2.528134 2.382040 ESP Fit Center 2664 is at -0.028134 -2.942117 2.382040 ESP Fit Center 2665 is at 0.119744 -3.332040 2.382040 ESP Fit Center 2666 is at 0.356640 -3.675244 2.382040 ESP Fit Center 2667 is at 0.668787 -3.951781 2.382040 ESP Fit Center 2668 is at 1.038042 -4.145582 2.382040 ESP Fit Center 2669 is at 1.442948 -4.245382 2.382040 ESP Fit Center 2670 is at 1.859971 -4.245382 2.382040 ESP Fit Center 2671 is at 2.264876 -4.145582 2.382040 ESP Fit Center 2672 is at 2.634132 -3.951781 2.382040 ESP Fit Center 2673 is at 2.946278 -3.675244 2.382040 ESP Fit Center 2674 is at 3.183174 -3.332040 2.382040 ESP Fit Center 2675 is at 3.331053 -2.942117 2.382040 ESP Fit Center 2676 is at -0.035030 -3.340304 1.976223 ESP Fit Center 2677 is at 0.187979 -3.695221 1.976223 ESP Fit Center 2678 is at 0.484373 -3.991614 1.976223 ESP Fit Center 2679 is at 0.839289 -4.214623 1.976223 ESP Fit Center 2680 is at 1.234931 -4.353064 1.976223 ESP Fit Center 2681 is at 1.651459 -4.399996 1.976223 ESP Fit Center 2682 is at 2.067988 -4.353064 1.976223 ESP Fit Center 2683 is at 2.463630 -4.214623 1.976223 ESP Fit Center 2684 is at 2.818546 -3.991614 1.976223 ESP Fit Center 2685 is at 3.114940 -3.695221 1.976223 ESP Fit Center 2686 is at 3.337948 -3.340304 1.976223 ESP Fit Center 2687 is at 0.006294 -3.517998 1.548983 ESP Fit Center 2688 is at 0.257548 -3.848517 1.548983 ESP Fit Center 2689 is at 0.573980 -4.117297 1.548983 ESP Fit Center 2690 is at 0.940794 -4.311769 1.548983 ESP Fit Center 2691 is at 1.340838 -4.422841 1.548983 ESP Fit Center 2692 is at 1.755406 -4.445318 1.548983 ESP Fit Center 2693 is at 2.165114 -4.378150 1.548983 ESP Fit Center 2694 is at 2.550804 -4.224477 1.548983 ESP Fit Center 2695 is at 2.894441 -3.991485 1.548983 ESP Fit Center 2696 is at 0.187979 -3.695221 1.121743 ESP Fit Center 2697 is at 0.484373 -3.991614 1.121743 ESP Fit Center 2698 is at 0.839289 -4.214623 1.121743 ESP Fit Center 2699 is at 1.234931 -4.353064 1.121743 ESP Fit Center 2700 is at 1.651459 -4.399996 1.121743 ESP Fit Center 2701 is at 2.067988 -4.353064 1.121743 ESP Fit Center 2702 is at 2.463630 -4.214623 1.121743 ESP Fit Center 2703 is at 0.668787 -3.951781 0.715926 ESP Fit Center 2704 is at 1.038042 -4.145582 0.715926 ESP Fit Center 2705 is at 1.442948 -4.245382 0.715926 ESP Fit Center 2706 is at 1.859971 -4.245382 0.715926 ESP Fit Center 2707 is at 2.264876 -4.145582 0.715926 ESP Fit Center 2708 is at 1.027873 -3.893598 0.351883 ESP Fit Center 2709 is at 1.437828 -4.013971 0.351883 ESP Fit Center 2710 is at 1.865090 -4.013971 0.351883 ESP Fit Center 2711 is at 2.275046 -3.893598 0.351883 ESP Fit Center 2712 is at 3.683383 3.532534 -1.158012 ESP Fit Center 2713 is at 3.446486 3.875738 -1.158012 ESP Fit Center 2714 is at 3.134340 4.152275 -1.158012 ESP Fit Center 2715 is at 2.765084 4.346076 -1.158012 ESP Fit Center 2716 is at 2.360179 4.445876 -1.158012 ESP Fit Center 2717 is at 1.943156 4.445876 -1.158012 ESP Fit Center 2718 is at 3.976598 3.145157 -1.563829 ESP Fit Center 2719 is at 3.838156 3.540799 -1.563829 ESP Fit Center 2720 is at 3.615148 3.895715 -1.563829 ESP Fit Center 2721 is at 3.318754 4.192109 -1.563829 ESP Fit Center 2722 is at 2.963838 4.415117 -1.563829 ESP Fit Center 2723 is at 2.568196 4.553558 -1.563829 ESP Fit Center 2724 is at 2.151667 4.600490 -1.563829 ESP Fit Center 2725 is at 1.735139 4.553558 -1.563829 ESP Fit Center 2726 is at 4.071667 2.728628 -1.991069 ESP Fit Center 2727 is at 4.026779 3.141372 -1.991069 ESP Fit Center 2728 is at 3.894212 3.534815 -1.991069 ESP Fit Center 2729 is at 3.680166 3.890563 -1.991069 ESP Fit Center 2730 is at 3.394649 4.191979 -1.991069 ESP Fit Center 2731 is at 3.051012 4.424971 -1.991069 ESP Fit Center 2732 is at 2.665322 4.578644 -1.991069 ESP Fit Center 2733 is at 2.255614 4.645813 -1.991069 ESP Fit Center 2734 is at 1.841046 4.623335 -1.991069 ESP Fit Center 2735 is at 1.441002 4.512264 -1.991069 ESP Fit Center 2736 is at 1.074188 4.317791 -1.991069 ESP Fit Center 2737 is at 4.023529 2.728628 -2.418309 ESP Fit Center 2738 is at 3.976598 3.145157 -2.418309 ESP Fit Center 2739 is at 3.838156 3.540799 -2.418309 ESP Fit Center 2740 is at 3.615148 3.895715 -2.418309 ESP Fit Center 2741 is at 3.318754 4.192109 -2.418309 ESP Fit Center 2742 is at 2.963838 4.415117 -2.418309 ESP Fit Center 2743 is at 2.568196 4.553558 -2.418309 ESP Fit Center 2744 is at 2.151667 4.600490 -2.418309 ESP Fit Center 2745 is at 1.735139 4.553558 -2.418309 ESP Fit Center 2746 is at 1.339497 4.415117 -2.418309 ESP Fit Center 2747 is at 0.984581 4.192109 -2.418309 ESP Fit Center 2748 is at 3.976598 2.312100 -2.418309 ESP Fit Center 2749 is at 3.881528 2.728628 -2.824126 ESP Fit Center 2750 is at 3.831261 3.142611 -2.824126 ESP Fit Center 2751 is at 3.683383 3.532534 -2.824126 ESP Fit Center 2752 is at 3.446486 3.875738 -2.824126 ESP Fit Center 2753 is at 3.134340 4.152275 -2.824126 ESP Fit Center 2754 is at 2.765084 4.346076 -2.824126 ESP Fit Center 2755 is at 2.360179 4.445876 -2.824126 ESP Fit Center 2756 is at 1.943156 4.445876 -2.824126 ESP Fit Center 2757 is at 1.538251 4.346076 -2.824126 ESP Fit Center 2758 is at 1.168995 4.152275 -2.824126 ESP Fit Center 2759 is at 0.856848 3.875738 -2.824126 ESP Fit Center 2760 is at 3.831261 2.314646 -2.824126 ESP Fit Center 2761 is at 3.652784 2.728628 -3.188169 ESP Fit Center 2762 is at 3.591978 3.151542 -3.188169 ESP Fit Center 2763 is at 3.414487 3.540193 -3.188169 ESP Fit Center 2764 is at 3.134690 3.863096 -3.188169 ESP Fit Center 2765 is at 2.775254 4.094092 -3.188169 ESP Fit Center 2766 is at 2.365299 4.214466 -3.188169 ESP Fit Center 2767 is at 1.938036 4.214466 -3.188169 ESP Fit Center 2768 is at 1.528081 4.094092 -3.188169 ESP Fit Center 2769 is at 1.168645 3.863096 -3.188169 ESP Fit Center 2770 is at 0.888848 3.540193 -3.188169 ESP Fit Center 2771 is at 0.711357 3.151542 -3.188169 ESP Fit Center 2772 is at 3.414487 1.917064 -3.188169 ESP Fit Center 2773 is at 3.591978 2.305715 -3.188169 ESP Fit Center 2774 is at 3.348768 2.728628 -3.492185 ESP Fit Center 2775 is at 3.276574 3.138061 -3.492185 ESP Fit Center 2776 is at 3.068700 3.498110 -3.492185 ESP Fit Center 2777 is at 2.750218 3.765348 -3.492185 ESP Fit Center 2778 is at 2.359542 3.907542 -3.492185 ESP Fit Center 2779 is at 1.943793 3.907542 -3.492185 ESP Fit Center 2780 is at 1.553117 3.765348 -3.492185 ESP Fit Center 2781 is at 1.234635 3.498110 -3.492185 ESP Fit Center 2782 is at 1.026761 3.138061 -3.492185 ESP Fit Center 2783 is at 0.954567 2.728628 -3.492185 ESP Fit Center 2784 is at 2.750218 1.691909 -3.492185 ESP Fit Center 2785 is at 3.068700 1.959147 -3.492185 ESP Fit Center 2786 is at 3.276574 2.319196 -3.492185 ESP Fit Center 2787 is at 2.984724 2.728628 -3.720929 ESP Fit Center 2788 is at 2.873116 3.145157 -3.720929 ESP Fit Center 2789 is at 2.568196 3.450077 -3.720929 ESP Fit Center 2790 is at 2.151667 3.561685 -3.720929 ESP Fit Center 2791 is at 1.735139 3.450077 -3.720929 ESP Fit Center 2792 is at 1.430219 3.145157 -3.720929 ESP Fit Center 2793 is at 1.318611 2.728628 -3.720929 ESP Fit Center 2794 is at 1.430219 2.312100 -3.720929 ESP Fit Center 2795 is at 1.735139 2.007180 -3.720929 ESP Fit Center 2796 is at 2.151667 1.895572 -3.720929 ESP Fit Center 2797 is at 2.568196 2.007180 -3.720929 ESP Fit Center 2798 is at 2.873116 2.312100 -3.720929 ESP Fit Center 2799 is at 2.578908 2.728628 -3.862930 ESP Fit Center 2800 is at 2.365288 3.098629 -3.862930 ESP Fit Center 2801 is at 1.938047 3.098629 -3.862930 ESP Fit Center 2802 is at 1.724427 2.728628 -3.862930 ESP Fit Center 2803 is at 1.938047 2.358627 -3.862930 ESP Fit Center 2804 is at 2.365288 2.358627 -3.862930 ESP Fit Center 2805 is at 2.151667 2.728628 -3.911069 ESP Fit Center 2806 is at 5.574970 -1.756940 -1.726605 ESP Fit Center 2807 is at 2.016619 -2.569110 -1.726605 ESP Fit Center 2808 is at 2.239628 -2.924026 -1.726605 ESP Fit Center 2809 is at 2.536021 -3.220420 -1.726605 ESP Fit Center 2810 is at 2.890938 -3.443429 -1.726605 ESP Fit Center 2811 is at 3.286580 -3.581870 -1.726605 ESP Fit Center 2812 is at 3.703108 -3.628801 -1.726605 ESP Fit Center 2813 is at 4.119636 -3.581870 -1.726605 ESP Fit Center 2814 is at 4.515278 -3.443429 -1.726605 ESP Fit Center 2815 is at 4.870195 -3.220420 -1.726605 ESP Fit Center 2816 is at 5.166588 -2.924026 -1.726605 ESP Fit Center 2817 is at 5.389597 -2.569110 -1.726605 ESP Fit Center 2818 is at 5.528038 -2.173468 -1.726605 ESP Fit Center 2819 is at 5.432968 -1.756940 -2.132422 ESP Fit Center 2820 is at 5.382702 -1.342957 -2.132422 ESP Fit Center 2821 is at 5.234823 -0.953034 -2.132422 ESP Fit Center 2822 is at 4.997927 -0.609830 -2.132422 ESP Fit Center 2823 is at 1.973248 -1.756940 -2.132422 ESP Fit Center 2824 is at 2.023514 -2.170922 -2.132422 ESP Fit Center 2825 is at 2.171393 -2.560846 -2.132422 ESP Fit Center 2826 is at 2.408289 -2.904049 -2.132422 ESP Fit Center 2827 is at 2.720435 -3.180587 -2.132422 ESP Fit Center 2828 is at 3.089691 -3.374387 -2.132422 ESP Fit Center 2829 is at 3.494596 -3.474187 -2.132422 ESP Fit Center 2830 is at 3.911620 -3.474187 -2.132422 ESP Fit Center 2831 is at 4.316525 -3.374387 -2.132422 ESP Fit Center 2832 is at 4.685781 -3.180587 -2.132422 ESP Fit Center 2833 is at 4.997927 -2.904049 -2.132422 ESP Fit Center 2834 is at 5.234823 -2.560846 -2.132422 ESP Fit Center 2835 is at 5.382702 -2.170922 -2.132422 ESP Fit Center 2836 is at 5.204224 -1.756940 -2.496465 ESP Fit Center 2837 is at 5.143419 -1.334026 -2.496465 ESP Fit Center 2838 is at 4.965928 -0.945375 -2.496465 ESP Fit Center 2839 is at 4.686130 -0.622472 -2.496465 ESP Fit Center 2840 is at 4.326694 -0.391476 -2.496465 ESP Fit Center 2841 is at 2.262797 -1.334026 -2.496465 ESP Fit Center 2842 is at 2.201992 -1.756940 -2.496465 ESP Fit Center 2843 is at 2.262797 -2.179853 -2.496465 ESP Fit Center 2844 is at 2.440288 -2.568505 -2.496465 ESP Fit Center 2845 is at 2.720086 -2.891408 -2.496465 ESP Fit Center 2846 is at 3.079522 -3.122403 -2.496465 ESP Fit Center 2847 is at 3.489477 -3.242777 -2.496465 ESP Fit Center 2848 is at 3.916739 -3.242777 -2.496465 ESP Fit Center 2849 is at 4.326694 -3.122403 -2.496465 ESP Fit Center 2850 is at 4.686130 -2.891408 -2.496465 ESP Fit Center 2851 is at 4.965928 -2.568505 -2.496465 ESP Fit Center 2852 is at 5.143419 -2.179853 -2.496465 ESP Fit Center 2853 is at 4.900208 -1.756940 -2.800481 ESP Fit Center 2854 is at 4.828014 -1.347507 -2.800481 ESP Fit Center 2855 is at 4.620140 -0.987458 -2.800481 ESP Fit Center 2856 is at 4.301658 -0.720220 -2.800481 ESP Fit Center 2857 is at 3.910982 -0.578026 -2.800481 ESP Fit Center 2858 is at 3.495234 -0.578026 -2.800481 ESP Fit Center 2859 is at 3.104558 -0.720220 -2.800481 ESP Fit Center 2860 is at 2.786076 -0.987458 -2.800481 ESP Fit Center 2861 is at 2.578202 -1.347507 -2.800481 ESP Fit Center 2862 is at 2.506008 -1.756940 -2.800481 ESP Fit Center 2863 is at 2.578202 -2.166372 -2.800481 ESP Fit Center 2864 is at 2.786076 -2.526421 -2.800481 ESP Fit Center 2865 is at 3.104558 -2.793659 -2.800481 ESP Fit Center 2866 is at 3.495234 -2.935854 -2.800481 ESP Fit Center 2867 is at 3.910982 -2.935854 -2.800481 ESP Fit Center 2868 is at 4.301658 -2.793659 -2.800481 ESP Fit Center 2869 is at 4.620140 -2.526421 -2.800481 ESP Fit Center 2870 is at 4.828014 -2.166372 -2.800481 ESP Fit Center 2871 is at 4.536165 -1.756940 -3.029225 ESP Fit Center 2872 is at 4.424556 -1.340411 -3.029225 ESP Fit Center 2873 is at 4.119636 -1.035491 -3.029225 ESP Fit Center 2874 is at 3.703108 -0.923883 -3.029225 ESP Fit Center 2875 is at 3.286580 -1.035491 -3.029225 ESP Fit Center 2876 is at 2.981660 -1.340411 -3.029225 ESP Fit Center 2877 is at 2.870051 -1.756940 -3.029225 ESP Fit Center 2878 is at 2.981660 -2.173468 -3.029225 ESP Fit Center 2879 is at 3.286580 -2.478388 -3.029225 ESP Fit Center 2880 is at 3.703108 -2.589997 -3.029225 ESP Fit Center 2881 is at 4.119636 -2.478388 -3.029225 ESP Fit Center 2882 is at 4.424556 -2.173468 -3.029225 ESP Fit Center 2883 is at 4.130348 -1.756940 -3.171227 ESP Fit Center 2884 is at 3.916728 -1.386939 -3.171227 ESP Fit Center 2885 is at 3.489488 -1.386939 -3.171227 ESP Fit Center 2886 is at 3.275868 -1.756940 -3.171227 ESP Fit Center 2887 is at 3.489488 -2.126941 -3.171227 ESP Fit Center 2888 is at 3.916728 -2.126941 -3.171227 ESP Fit Center 2889 is at 3.703108 -1.756940 -3.219365 ESP Fit Center 2890 is at 4.950933 1.135139 1.219594 ESP Fit Center 2891 is at 4.535185 1.135139 1.219594 ESP Fit Center 2892 is at 5.726081 1.090693 0.915578 ESP Fit Center 2893 is at 5.366645 1.321689 0.915578 ESP Fit Center 2894 is at 4.956690 1.442063 0.915578 ESP Fit Center 2895 is at 4.529428 1.442063 0.915578 ESP Fit Center 2896 is at 4.119473 1.321689 0.915578 ESP Fit Center 2897 is at 6.274774 0.760131 0.551535 ESP Fit Center 2898 is at 6.037878 1.103335 0.551535 ESP Fit Center 2899 is at 5.725732 1.379872 0.551535 ESP Fit Center 2900 is at 5.356476 1.573673 0.551535 ESP Fit Center 2901 is at 4.951571 1.673473 0.551535 ESP Fit Center 2902 is at 4.534547 1.673473 0.551535 ESP Fit Center 2903 is at 4.129642 1.573673 0.551535 ESP Fit Center 2904 is at 6.429548 0.768396 0.145718 ESP Fit Center 2905 is at 6.206539 1.123312 0.145718 ESP Fit Center 2906 is at 5.910146 1.419706 0.145718 ESP Fit Center 2907 is at 5.555229 1.642714 0.145718 ESP Fit Center 2908 is at 5.159587 1.781155 0.145718 ESP Fit Center 2909 is at 4.743059 1.828087 0.145718 ESP Fit Center 2910 is at 6.618170 0.368969 -0.281522 ESP Fit Center 2911 is at 6.485604 0.762412 -0.281522 ESP Fit Center 2912 is at 6.271558 1.118160 -0.281522 ESP Fit Center 2913 is at 5.986041 1.419576 -0.281522 ESP Fit Center 2914 is at 5.642403 1.652568 -0.281522 ESP Fit Center 2915 is at 5.256713 1.806241 -0.281522 ESP Fit Center 2916 is at 4.847006 1.873410 -0.281522 ESP Fit Center 2917 is at 6.567989 0.372754 -0.708762 ESP Fit Center 2918 is at 6.429548 0.768396 -0.708762 ESP Fit Center 2919 is at 6.206539 1.123312 -0.708762 ESP Fit Center 2920 is at 5.910146 1.419706 -0.708762 ESP Fit Center 2921 is at 5.555229 1.642714 -0.708762 ESP Fit Center 2922 is at 5.159587 1.781155 -0.708762 ESP Fit Center 2923 is at 4.743059 1.828087 -0.708762 ESP Fit Center 2924 is at 6.472919 -0.043775 -1.114579 ESP Fit Center 2925 is at 6.422653 0.370208 -1.114579 ESP Fit Center 2926 is at 6.274774 0.760131 -1.114579 ESP Fit Center 2927 is at 6.037878 1.103335 -1.114579 ESP Fit Center 2928 is at 5.725732 1.379872 -1.114579 ESP Fit Center 2929 is at 5.356476 1.573673 -1.114579 ESP Fit Center 2930 is at 4.951571 1.673473 -1.114579 ESP Fit Center 2931 is at 6.244175 -0.043775 -1.478622 ESP Fit Center 2932 is at 6.183370 0.379139 -1.478622 ESP Fit Center 2933 is at 6.005879 0.767790 -1.478622 ESP Fit Center 2934 is at 5.726081 1.090693 -1.478622 ESP Fit Center 2935 is at 5.366645 1.321689 -1.478622 ESP Fit Center 2936 is at 4.956690 1.442063 -1.478622 ESP Fit Center 2937 is at 5.940159 -0.043775 -1.782638 ESP Fit Center 2938 is at 5.867965 0.365658 -1.782638 ESP Fit Center 2939 is at 5.660091 0.725707 -1.782638 ESP Fit Center 2940 is at 5.341609 0.992945 -1.782638 ESP Fit Center 2941 is at 4.950933 1.135139 -1.782638 ESP Fit Center 2942 is at 5.867965 -0.453207 -1.782638 ESP Fit Center 2943 is at 5.576116 -0.043775 -2.011382 ESP Fit Center 2944 is 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-1.664196 -1.301044 ESP Fit Center 2963 is at -2.069885 -1.951546 -1.643734 ESP Fit Center 2964 is at -5.765493 0.330955 0.934316 ESP Fit Center 2965 is at -3.775638 -2.694473 0.934316 ESP Fit Center 2966 is at -5.776071 0.637270 0.591626 ESP Fit Center 2967 is at -6.080882 0.347526 0.591626 ESP Fit Center 2968 is at -6.903833 -1.006326 -0.608374 ESP Fit Center 2969 is at -6.867372 -1.423082 -0.608374 ESP Fit Center 2970 is at -6.857857 -1.218192 -1.025130 ESP Fit Center 2971 is at -6.782196 -1.635115 -1.025130 ESP Fit Center 2972 is at -6.633308 -2.031827 -1.025130 ESP Fit Center 2973 is at -6.748883 -1.220703 -1.429222 ESP Fit Center 2974 is at -6.667741 -1.641707 -1.429222 ESP Fit Center 2975 is at -6.571630 -1.216601 -1.808374 ESP Fit Center 2976 is at -3.794095 0.363405 -2.446881 ESP Fit Center 2977 is at -3.903833 0.032904 -2.686835 ESP Fit Center 2978 is at -5.578925 -3.267404 -0.269614 ESP Fit Center 2979 is at -6.184038 -2.782756 -0.621062 ESP Fit Center 2980 is at -5.974441 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Fit Center 3160 is at -2.940190 2.238650 4.069592 ESP Fit Center 3161 is at -3.051799 1.822121 4.069592 ESP Fit Center 3162 is at -2.940190 1.405593 4.069592 ESP Fit Center 3163 is at -2.635270 1.100673 4.069592 ESP Fit Center 3164 is at -2.218742 0.989064 4.069592 ESP Fit Center 3165 is at -1.802214 1.100673 4.069592 ESP Fit Center 3166 is at -1.497294 1.405593 4.069592 ESP Fit Center 3167 is at -1.021642 1.822121 3.840848 ESP Fit Center 3168 is at -1.093836 2.231554 3.840848 ESP Fit Center 3169 is at -1.301710 2.591603 3.840848 ESP Fit Center 3170 is at -1.620192 2.858841 3.840848 ESP Fit Center 3171 is at -2.010868 3.001035 3.840848 ESP Fit Center 3172 is at -2.426616 3.001035 3.840848 ESP Fit Center 3173 is at -2.817292 2.858841 3.840848 ESP Fit Center 3174 is at -3.135774 2.591603 3.840848 ESP Fit Center 3175 is at -3.343649 2.231554 3.840848 ESP Fit Center 3176 is at -3.415843 1.822121 3.840848 ESP Fit Center 3177 is at -3.343649 1.412689 3.840848 ESP Fit Center 3178 is at 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ESP Fit Center 3197 is at -0.687027 2.626027 3.172788 ESP Fit Center 3198 is at -0.923923 2.969231 3.172788 ESP Fit Center 3199 is at -1.236069 3.245768 3.172788 ESP Fit Center 3200 is at -1.605325 3.439569 3.172788 ESP Fit Center 3201 is at -2.010230 3.539369 3.172788 ESP Fit Center 3202 is at -2.427254 3.539369 3.172788 ESP Fit Center 3203 is at -2.832159 3.439569 3.172788 ESP Fit Center 3204 is at -3.201415 3.245768 3.172788 ESP Fit Center 3205 is at -3.513561 2.969231 3.172788 ESP Fit Center 3206 is at -3.750457 2.626027 3.172788 ESP Fit Center 3207 is at -3.898336 2.236104 3.172788 ESP Fit Center 3208 is at -3.948602 1.822121 3.172788 ESP Fit Center 3209 is at -0.532253 2.634292 2.766972 ESP Fit Center 3210 is at -0.755262 2.989208 2.766972 ESP Fit Center 3211 is at -1.051655 3.285602 2.766972 ESP Fit Center 3212 is at -1.406572 3.508610 2.766972 ESP Fit Center 3213 is at -1.802214 3.647051 2.766972 ESP Fit Center 3214 is at -2.218742 3.693983 2.766972 ESP Fit Center 3215 is at 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ESP Fit Center 3234 is at -2.832159 3.439569 1.506675 ESP Fit Center 3235 is at -3.201415 3.245768 1.506675 ESP Fit Center 3236 is at -3.931272 0.237651 3.704953 ESP Fit Center 3237 is at -3.504032 0.237651 3.656815 ESP Fit Center 3238 is at -3.717652 0.607652 3.656815 ESP Fit Center 3239 is at -4.144892 0.607652 3.656815 ESP Fit Center 3240 is at -4.358512 0.237651 3.656815 ESP Fit Center 3241 is at -4.144892 -0.132350 3.656815 ESP Fit Center 3242 is at -3.717652 -0.132350 3.656815 ESP Fit Center 3243 is at -3.098215 0.237651 3.514814 ESP Fit Center 3244 is at -3.514744 0.959099 3.514814 ESP Fit Center 3245 is at -3.931272 1.070708 3.514814 ESP Fit Center 3246 is at -4.347800 0.959099 3.514814 ESP Fit Center 3247 is at -4.652720 0.654179 3.514814 ESP Fit Center 3248 is at -4.764329 0.237651 3.514814 ESP Fit Center 3249 is at -4.652720 -0.178877 3.514814 ESP Fit Center 3250 is at -4.347800 -0.483797 3.514814 ESP Fit Center 3251 is at -3.931272 -0.595406 3.514814 ESP Fit Center 3252 is 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0.660564 2.982054 ESP Fit Center 3271 is at -5.432388 0.237651 2.982054 ESP Fit Center 3272 is at -5.371583 -0.185262 2.982054 ESP Fit Center 3273 is at -5.194091 -0.573914 2.982054 ESP Fit Center 3274 is at -4.914294 -0.896817 2.982054 ESP Fit Center 3275 is at -4.554858 -1.127813 2.982054 ESP Fit Center 3276 is at -4.144903 -1.248186 2.982054 ESP Fit Center 3277 is at -3.717641 -1.248186 2.982054 ESP Fit Center 3278 is at -3.307686 -1.127813 2.982054 ESP Fit Center 3279 is at -2.948250 -0.896817 2.982054 ESP Fit Center 3280 is at -4.544689 1.855098 2.618010 ESP Fit Center 3281 is at -4.913945 1.661298 2.618010 ESP Fit Center 3282 is at -5.226091 1.384760 2.618010 ESP Fit Center 3283 is at -5.462987 1.041557 2.618010 ESP Fit Center 3284 is at -5.610866 0.651634 2.618010 ESP Fit Center 3285 is at -5.661132 0.237651 2.618010 ESP Fit Center 3286 is at -5.610866 -0.176332 2.618010 ESP Fit Center 3287 is at -5.462987 -0.566255 2.618010 ESP Fit Center 3288 is at -5.226091 -0.909459 2.618010 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ESP Fit Center 3471 is at -2.797962 -3.016283 1.150436 ESP Fit Center 3472 is at -2.380939 -3.016283 1.150436 ESP Fit Center 3473 is at -1.976033 -2.916483 1.150436 ESP Fit Center 3474 is at -1.606778 -2.722682 1.150436 ESP Fit Center 3475 is at -3.401621 -2.985524 0.744619 ESP Fit Center 3476 is at -3.005979 -3.123966 0.744619 ESP Fit Center 3477 is at -2.589450 -3.170897 0.744619 ESP Fit Center 3478 is at -2.172922 -3.123966 0.744619 ESP Fit Center 3479 is at -1.777280 -2.985524 0.744619 ESP Fit Center 3480 is at -1.422364 -2.762516 0.744619 ESP Fit Center 3481 is at -2.900072 -3.193742 0.317379 ESP Fit Center 3482 is at -2.485504 -3.216220 0.317379 ESP Fit Center 3483 is at -2.075796 -3.149051 0.317379 ESP Fit Center 3484 is at -1.690106 -2.995379 0.317379 ESP Fit Center 3485 is at -1.346469 -2.762387 0.317379 ESP Fit Center 3486 is at -2.172922 -3.123966 -0.109861 ESP Fit Center 3487 is at -1.777280 -2.985524 -0.109861 ESP Fit Center 3488 is at -1.422364 -2.762516 -0.109861 ESP Fit Center 3489 is at -1.125970 -2.466122 -0.109861 ESP Fit Center 3490 is at -1.976033 -2.916483 -0.515678 ESP Fit Center 3491 is at -1.606778 -2.722682 -0.515678 ESP Fit Center 3492 is at -1.294631 -2.446145 -0.515678 ESP Fit Center 3493 is at -1.057735 -2.102942 -0.515678 ESP Fit Center 3494 is at -1.965864 -2.664499 -0.879721 ESP Fit Center 3495 is at -1.606428 -2.433504 -0.879721 ESP Fit Center 3496 is at -1.326631 -2.110600 -0.879721 ESP Fit Center 3497 is at -1.149140 -1.721949 -0.879721 ESP Fit Center 3498 is at -1.990900 -2.335755 -1.183737 ESP Fit Center 3499 is at -1.672418 -2.068517 -1.183737 ESP Fit Center 3500 is at -5.088644 -1.409291 2.137861 ESP Fit Center 3501 is at -5.515885 -1.409291 2.089723 ESP Fit Center 3502 is at -5.302264 -1.779292 2.089723 ESP Fit Center 3503 is at -4.875024 -1.779292 2.089723 ESP Fit Center 3504 is at -5.810093 -0.992763 1.947722 ESP Fit Center 3505 is at -5.921701 -1.409291 1.947722 ESP Fit Center 3506 is at -5.810093 -1.825820 1.947722 ESP Fit Center 3507 is at -5.505173 -2.130740 1.947722 ESP Fit Center 3508 is at -5.088644 -2.242348 1.947722 ESP Fit Center 3509 is at -4.672116 -2.130740 1.947722 ESP Fit Center 3510 is at -4.367196 -1.825820 1.947722 ESP Fit Center 3511 is at -6.005676 -0.639810 1.718978 ESP Fit Center 3512 is at -6.213551 -0.999859 1.718978 ESP Fit Center 3513 is at -6.285745 -1.409291 1.718978 ESP Fit Center 3514 is at -6.213551 -1.818724 1.718978 ESP Fit Center 3515 is at -6.005676 -2.178773 1.718978 ESP Fit Center 3516 is at -5.687195 -2.446011 1.718978 ESP Fit Center 3517 is at -5.296519 -2.588205 1.718978 ESP Fit Center 3518 is at -4.880770 -2.588205 1.718978 ESP Fit Center 3519 is at -4.490094 -2.446011 1.718978 ESP Fit Center 3520 is at -4.171612 -2.178773 1.718978 ESP Fit Center 3521 is at -6.071667 -0.274823 1.414962 ESP Fit Center 3522 is at -6.351464 -0.597727 1.414962 ESP Fit Center 3523 is at -6.528955 -0.986378 1.414962 ESP Fit Center 3524 is at -6.589761 -1.409291 1.414962 ESP Fit Center 3525 is at -6.528955 -1.832205 1.414962 ESP Fit Center 3526 is at -6.351464 -2.220856 1.414962 ESP Fit Center 3527 is at -6.071667 -2.543760 1.414962 ESP Fit Center 3528 is at -5.712231 -2.774755 1.414962 ESP Fit Center 3529 is at -5.302276 -2.895129 1.414962 ESP Fit Center 3530 is at -4.875013 -2.895129 1.414962 ESP Fit Center 3531 is at -4.465058 -2.774755 1.414962 ESP Fit Center 3532 is at -4.105622 -2.543760 1.414962 ESP Fit Center 3533 is at -6.071317 0.014356 1.050918 ESP Fit Center 3534 is at -6.383463 -0.262182 1.050918 ESP Fit Center 3535 is at -6.620360 -0.605385 1.050918 ESP Fit Center 3536 is at -6.768238 -0.995309 1.050918 ESP Fit Center 3537 is at -6.818505 -1.409291 1.050918 ESP Fit Center 3538 is at -6.768238 -1.823274 1.050918 ESP Fit Center 3539 is at -6.620360 -2.213198 1.050918 ESP Fit Center 3540 is at -6.383463 -2.556401 1.050918 ESP Fit Center 3541 is at -6.071317 -2.832939 1.050918 ESP Fit Center 3542 is at -5.702061 -3.026739 1.050918 ESP Fit Center 3543 is at 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-1.823274 -0.615195 ESP Fit Center 3580 is at -6.620360 -2.213198 -0.615195 ESP Fit Center 3581 is at -6.383463 -2.556401 -0.615195 ESP Fit Center 3582 is at -5.999579 0.565621 0.452273 ESP Fit Center 3583 is at -6.065569 0.930608 0.148257 ESP Fit Center 3584 is at -6.345366 0.607705 0.148257 ESP Fit Center 3585 is at -6.522858 0.219053 0.148257 ESP Fit Center 3586 is at -5.695964 1.413587 -0.215786 ESP Fit Center 3587 is at -6.065220 1.219787 -0.215786 ESP Fit Center 3588 is at -6.377366 0.943249 -0.215786 ESP Fit Center 3589 is at -6.614262 0.600046 -0.215786 ESP Fit Center 3590 is at -6.762141 0.210123 -0.215786 ESP Fit Center 3591 is at -6.812407 -0.203860 -0.215786 ESP Fit Center 3592 is at -5.499075 1.621070 -0.621603 ESP Fit Center 3593 is at -5.894717 1.482629 -0.621603 ESP Fit Center 3594 is at -6.249634 1.259620 -0.621603 ESP Fit Center 3595 is at -6.546027 0.963227 -0.621603 ESP Fit Center 3596 is at -6.769036 0.608310 -0.621603 ESP Fit Center 3597 is at -6.907477 0.212668 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-1.476083 ESP Fit Center 3616 is at -6.546027 0.963227 -1.476083 ESP Fit Center 3617 is at -6.769036 0.608310 -1.476083 ESP Fit Center 3618 is at -6.907477 0.212668 -1.476083 ESP Fit Center 3619 is at -6.954409 -0.203860 -1.476083 ESP Fit Center 3620 is at -6.907477 -0.620388 -1.476083 ESP Fit Center 3621 is at -6.769036 -1.016030 -1.476083 ESP Fit Center 3622 is at -4.099874 1.219787 -1.881900 ESP Fit Center 3623 is at -4.469130 1.413587 -1.881900 ESP Fit Center 3624 is at -4.874035 1.513388 -1.881900 ESP Fit Center 3625 is at -5.291059 1.513388 -1.881900 ESP Fit Center 3626 is at -5.695964 1.413587 -1.881900 ESP Fit Center 3627 is at -6.065220 1.219787 -1.881900 ESP Fit Center 3628 is at -6.377366 0.943249 -1.881900 ESP Fit Center 3629 is at -6.614262 0.600046 -1.881900 ESP Fit Center 3630 is at -6.762141 0.210123 -1.881900 ESP Fit Center 3631 is at -6.812407 -0.203860 -1.881900 ESP Fit Center 3632 is at -6.762141 -0.617843 -1.881900 ESP Fit Center 3633 is at -6.614262 -1.007766 -1.881900 ESP Fit Center 3634 is at -4.099525 0.930608 -2.245944 ESP Fit Center 3635 is at -4.458961 1.161603 -2.245944 ESP Fit Center 3636 is at -4.868916 1.281977 -2.245944 ESP Fit Center 3637 is at -5.296178 1.281977 -2.245944 ESP Fit Center 3638 is at -5.706133 1.161603 -2.245944 ESP Fit Center 3639 is at -6.065569 0.930608 -2.245944 ESP Fit Center 3640 is at -6.345366 0.607705 -2.245944 ESP Fit Center 3641 is at -6.522858 0.219053 -2.245944 ESP Fit Center 3642 is at -6.583663 -0.203860 -2.245944 ESP Fit Center 3643 is at -6.522858 -0.626773 -2.245944 ESP Fit Center 3644 is at -6.345366 -1.015425 -2.245944 ESP Fit Center 3645 is at -4.165515 0.565621 -2.549960 ESP Fit Center 3646 is at -4.483997 0.832859 -2.549960 ESP Fit Center 3647 is at -4.874673 0.975054 -2.549960 ESP Fit Center 3648 is at -5.290421 0.975054 -2.549960 ESP Fit Center 3649 is at -5.681097 0.832859 -2.549960 ESP Fit Center 3650 is at -5.999579 0.565621 -2.549960 ESP Fit Center 3651 is at -6.207453 0.205572 -2.549960 ESP Fit Center 3652 is at -6.279647 -0.203860 -2.549960 ESP Fit Center 3653 is at -6.207453 -0.613293 -2.549960 ESP Fit Center 3654 is at -4.361099 0.212668 -2.778703 ESP Fit Center 3655 is at -4.666019 0.517588 -2.778703 ESP Fit Center 3656 is at -5.082547 0.629197 -2.778703 ESP Fit Center 3657 is at -5.499075 0.517588 -2.778703 ESP Fit Center 3658 is at -5.803995 0.212668 -2.778703 ESP Fit Center 3659 is at -5.915604 -0.203860 -2.778703 ESP Fit Center 3660 is at -5.803995 -0.620388 -2.778703 ESP Fit Center 3661 is at -4.868927 0.166141 -2.920705 ESP Fit Center 3662 is at -5.296167 0.166141 -2.920705 ESP Fit Center 3663 is at -5.509787 -0.203860 -2.920705 ESP Fit Center 3664 is at -5.082547 -0.203860 -2.968843 ESP Fit Center 3665 is at -4.105097 -3.088011 0.600260 ESP Fit Center 3666 is at -3.677857 -3.088011 0.600260 ESP Fit Center 3667 is at -4.308005 -3.439458 0.458259 ESP Fit Center 3668 is at -3.891477 -3.551067 0.458259 ESP Fit Center 3669 is at -3.474948 -3.439458 0.458259 ESP Fit Center 3670 is at -3.170028 -3.134539 0.458259 ESP Fit Center 3671 is at -4.808509 -3.487491 0.229515 ESP Fit Center 3672 is at -4.490027 -3.754730 0.229515 ESP Fit Center 3673 is at -4.099351 -3.896924 0.229515 ESP Fit Center 3674 is at -3.683602 -3.896924 0.229515 ESP Fit Center 3675 is at -3.292926 -3.754730 0.229515 ESP Fit Center 3676 is at -2.974445 -3.487491 0.229515 ESP Fit Center 3677 is at -5.154296 -3.529575 -0.074501 ESP Fit Center 3678 is at -4.874499 -3.852478 -0.074501 ESP Fit Center 3679 is at -4.515063 -4.083474 -0.074501 ESP Fit Center 3680 is at -4.105108 -4.203847 -0.074501 ESP Fit Center 3681 is at -3.677846 -4.203847 -0.074501 ESP Fit Center 3682 is at -3.267890 -4.083474 -0.074501 ESP Fit Center 3683 is at -2.908454 -3.852478 -0.074501 ESP Fit Center 3684 is at -2.628657 -3.529575 -0.074501 ESP Fit Center 3685 is at -5.186296 -3.865120 -0.438545 ESP Fit Center 3686 is at -4.874149 -4.141657 -0.438545 ESP Fit Center 3687 is at -4.504894 -4.335458 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-3.530180 -0.844361 ESP Fit Center 3706 is at -2.066547 -3.134539 -0.844361 ESP Fit Center 3707 is at -1.971477 -2.718010 -1.271601 ESP Fit Center 3708 is at -2.016365 -2.305267 -1.271601 ESP Fit Center 3709 is at -5.285388 -4.038393 -1.271601 ESP Fit Center 3710 is at -4.968956 -4.307173 -1.271601 ESP Fit Center 3711 is at -4.602142 -4.501645 -1.271601 ESP Fit Center 3712 is at -4.202098 -4.612717 -1.271601 ESP Fit Center 3713 is at -3.787530 -4.635194 -1.271601 ESP Fit Center 3714 is at -3.377822 -4.568026 -1.271601 ESP Fit Center 3715 is at -2.992133 -4.414353 -1.271601 ESP Fit Center 3716 is at -2.648495 -4.181361 -1.271601 ESP Fit Center 3717 is at -2.362978 -3.879945 -1.271601 ESP Fit Center 3718 is at -2.148932 -3.524197 -1.271601 ESP Fit Center 3719 is at -2.016365 -3.130753 -1.271601 ESP Fit Center 3720 is at -2.019615 -2.718010 -1.698842 ESP Fit Center 3721 is at -2.066547 -2.301482 -1.698842 ESP Fit Center 3722 is at -5.058563 -4.181490 -1.698842 ESP Fit Center 3723 is at 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3741 is at -2.211883 -3.131993 -2.104658 ESP Fit Center 3742 is at -2.390360 -2.718010 -2.468702 ESP Fit Center 3743 is at -4.515063 -4.083474 -2.468702 ESP Fit Center 3744 is at -4.105108 -4.203847 -2.468702 ESP Fit Center 3745 is at -3.677846 -4.203847 -2.468702 ESP Fit Center 3746 is at -3.267890 -4.083474 -2.468702 ESP Fit Center 3747 is at -2.908454 -3.852478 -2.468702 ESP Fit Center 3748 is at -2.628657 -3.529575 -2.468702 ESP Fit Center 3749 is at -2.451166 -3.140924 -2.468702 ESP Fit Center 3750 is at -4.099351 -3.896924 -2.772718 ESP Fit Center 3751 is at -3.683602 -3.896924 -2.772718 ESP Fit Center 3752 is at -3.292926 -3.754730 -2.772718 ESP Fit Center 3753 is at -2.974445 -3.487491 -2.772718 ESP Fit Center 3754 is at -2.766570 -3.127443 -2.772718 ESP Fit Center 3755 is at 3.914774 -2.010172 2.443734 ESP Fit Center 3756 is at 5.911996 -3.197747 -0.223024 ESP Fit Center 3757 is at 2.136106 -3.801839 -0.645398 ESP Fit Center 3758 is at 5.589270 -3.530070 -0.645398 ESP Fit Center 3759 is at 5.861040 -3.211868 -0.645398 ESP Fit Center 3760 is at 6.079686 -2.855070 -0.645398 ESP Fit Center 3761 is at 1.964428 -3.533617 -1.057370 ESP Fit Center 3762 is at 2.299105 -3.794107 -1.057370 ESP Fit Center 3763 is at 2.672092 -3.995957 -1.057370 ESP Fit Center 3764 is at 5.108069 -3.794107 -1.057370 ESP Fit Center 3765 is at 5.442746 -3.533617 -1.057370 ESP Fit Center 3766 is at 5.729984 -3.221594 -1.057370 ESP Fit Center 3767 is at 5.961946 -2.866549 -1.057370 ESP Fit Center 3768 is at 1.860700 -3.190752 -1.448799 ESP Fit Center 3769 is at 2.157222 -3.487273 -1.448799 ESP Fit Center 3770 is at 2.500728 -3.727799 -1.448799 ESP Fit Center 3771 is at 2.880783 -3.905022 -1.448799 ESP Fit Center 3772 is at 3.285839 -4.013556 -1.448799 ESP Fit Center 3773 is at 3.703587 -4.050104 -1.448799 ESP Fit Center 3774 is at 4.121335 -4.013556 -1.448799 ESP Fit Center 3775 is at 4.526391 -3.905022 -1.448799 ESP Fit Center 3776 is at 4.906446 -3.727799 -1.448799 ESP Fit Center 3777 is at 5.249952 -3.487273 -1.448799 ESP Fit Center 3778 is at 5.546474 -3.190752 -1.448799 ESP Fit Center 3779 is at 5.787000 -2.847245 -1.448799 ESP Fit Center 3780 is at 5.964222 -2.467190 -1.448799 ESP Fit Center 3781 is at 1.986575 -2.994660 -1.810045 ESP Fit Center 3782 is at 2.273145 -3.295205 -1.810045 ESP Fit Center 3783 is at 5.284472 -3.151758 -1.810045 ESP Fit Center 3784 is at 5.541176 -2.825333 -1.810045 ESP Fit Center 3785 is at 5.731464 -2.456226 -1.810045 ESP Fit Center 3786 is at 5.848459 -2.057777 -1.810045 ESP Fit Center 3787 is at 4.758208 -0.863387 2.719902 ESP Fit Center 3788 is at 5.172986 -0.863387 2.685533 ESP Fit Center 3789 is at 4.965597 -0.504178 2.685533 ESP Fit Center 3790 is at 4.550819 -0.504178 2.685533 ESP Fit Center 3791 is at 4.343429 -0.863387 2.685533 ESP Fit Center 3792 is at 4.550819 -1.222596 2.685533 ESP Fit Center 3793 is at 4.965597 -1.222596 2.685533 ESP Fit Center 3794 is at 5.576450 -0.863387 2.583362 ESP Fit Center 3795 is at 5.466827 -0.454266 2.583362 ESP Fit Center 3796 is at 5.167329 -0.154768 2.583362 ESP Fit Center 3797 is at 4.758208 -0.045144 2.583362 ESP Fit Center 3798 is at 4.349086 -0.154768 2.583362 ESP Fit Center 3799 is at 4.049589 -0.454266 2.583362 ESP Fit Center 3800 is at 3.939965 -0.863387 2.583362 ESP Fit Center 3801 is at 4.049589 -1.272508 2.583362 ESP Fit Center 3802 is at 4.349086 -1.572006 2.583362 ESP Fit Center 3803 is at 4.758208 -1.681630 2.583362 ESP Fit Center 3804 is at 5.167329 -1.572006 2.583362 ESP Fit Center 3805 is at 5.466827 -1.272508 2.583362 ESP Fit Center 3806 is at 5.957595 -0.863387 2.416176 ESP Fit Center 3807 is at 5.885263 -0.453172 2.416176 ESP Fit Center 3808 is at 5.676992 -0.092436 2.416176 ESP Fit Center 3809 is at 5.357901 0.175313 2.416176 ESP Fit Center 3810 is at 4.966479 0.317779 2.416176 ESP Fit Center 3811 is at 4.549936 0.317779 2.416176 ESP Fit Center 3812 is at 4.158514 0.175313 2.416176 ESP Fit Center 3813 is at 3.839424 -0.092436 2.416176 ESP Fit Center 3814 is at 4.549936 -2.044553 2.416176 ESP Fit Center 3815 is at 4.966479 -2.044553 2.416176 ESP Fit Center 3816 is at 5.357901 -1.902087 2.416176 ESP Fit Center 3817 is at 5.676992 -1.634338 2.416176 ESP Fit Center 3818 is at 5.885263 -1.273602 2.416176 ESP Fit Center 3819 is at 6.306024 -0.863387 2.188537 ESP Fit Center 3820 is at 6.248627 -0.445791 2.188537 ESP Fit Center 3821 is at 6.080692 -0.059167 2.188537 ESP Fit Center 3822 is at 5.814674 0.267813 2.188537 ESP Fit Center 3823 is at 5.470304 0.510896 2.188537 ESP Fit Center 3824 is at 5.073120 0.652055 2.188537 ESP Fit Center 3825 is at 4.652581 0.680821 2.188537 ESP Fit Center 3826 is at 4.239876 0.595060 2.188537 ESP Fit Center 3827 is at 3.865613 0.401132 2.188537 ESP Fit Center 3828 is at 5.073120 -2.378829 2.188537 ESP Fit Center 3829 is at 5.470304 -2.237670 2.188537 ESP Fit Center 3830 is at 5.814674 -1.994587 2.188537 ESP Fit Center 3831 is at 6.080692 -1.667607 2.188537 ESP Fit Center 3832 is at 6.248627 -1.280983 2.188537 ESP Fit Center 3833 is at 6.612232 -0.863387 1.906652 ESP Fit Center 3834 is at 6.562257 -0.435820 1.906652 ESP Fit Center 3835 is at 6.415024 -0.031302 1.906652 ESP Fit Center 3836 is at 6.178473 0.328357 1.906652 ESP Fit Center 3837 is at 5.865354 0.623769 1.906652 ESP Fit Center 3838 is at 5.492549 0.839008 1.906652 ESP Fit Center 3839 is at 5.080156 0.962471 1.906652 ESP Fit Center 3840 is at 4.650406 0.987501 1.906652 ESP Fit Center 3841 is at 4.226468 0.912749 1.906652 ESP Fit Center 3842 is at 3.831196 0.742245 1.906652 ESP Fit Center 3843 is at 5.492549 -2.565782 1.906652 ESP Fit Center 3844 is at 5.865354 -2.350543 1.906652 ESP Fit Center 3845 is at 6.178473 -2.055131 1.906652 ESP Fit Center 3846 is at 6.415024 -1.695471 1.906652 ESP Fit Center 3847 is at 6.562257 -1.290954 1.906652 ESP Fit Center 3848 is at 6.867867 -0.863387 1.578212 ESP Fit Center 3849 is at 6.824682 -0.438716 1.578212 ESP Fit Center 3850 is at 6.696896 -0.031430 1.578212 ESP Fit Center 3851 is at 6.489739 0.341795 1.578212 ESP Fit Center 3852 is at 6.211693 0.665679 1.578212 ESP Fit Center 3853 is at 5.874142 0.926964 1.578212 ESP Fit Center 3854 is at 5.490904 1.114951 1.578212 ESP Fit Center 3855 is at 5.077669 1.221945 1.578212 ESP Fit Center 3856 is at 4.651355 1.243565 1.578212 ESP Fit Center 3857 is at 4.229416 1.178926 1.578212 ESP Fit Center 3858 is at 3.829126 1.030675 1.578212 ESP Fit Center 3859 is at 5.490904 -2.841725 1.578212 ESP Fit Center 3860 is at 5.874142 -2.653737 1.578212 ESP Fit Center 3861 is at 6.211693 -2.392453 1.578212 ESP Fit Center 3862 is at 6.489739 -2.068568 1.578212 ESP Fit Center 3863 is at 6.696896 -1.695344 1.578212 ESP Fit Center 3864 is at 6.824682 -1.288058 1.578212 ESP Fit Center 3865 is at 7.065957 -0.863387 1.212175 ESP Fit Center 3866 is at 7.026663 -0.439339 1.212175 ESP Fit Center 3867 is at 6.910119 -0.029732 1.212175 ESP Fit Center 3868 is at 6.720295 0.351486 1.212175 ESP Fit Center 3869 is at 6.463655 0.691333 1.212175 ESP Fit Center 3870 is at 6.148937 0.978236 1.212175 ESP Fit Center 3871 is at 5.786860 1.202425 1.212175 ESP Fit Center 3872 is at 5.786860 -2.929199 1.212175 ESP Fit Center 3873 is at 6.148937 -2.705010 1.212175 ESP Fit Center 3874 is at 6.463655 -2.418107 1.212175 ESP Fit Center 3875 is at 6.720295 -2.078260 1.212175 ESP Fit Center 3876 is at 6.910119 -1.697042 1.212175 ESP Fit Center 3877 is at 7.026663 -1.287435 1.212175 ESP Fit Center 3878 is at 7.201096 -0.863387 0.818526 ESP Fit Center 3879 is at 7.163983 -0.439184 0.818526 ESP Fit Center 3880 is at 7.053772 -0.027870 0.818526 ESP Fit Center 3881 is at 6.873811 0.358057 0.818526 ESP Fit Center 3882 is at 6.629569 0.706872 0.818526 ESP Fit Center 3883 is at 6.328466 1.007974 0.818526 ESP Fit Center 3884 is at 5.979652 -2.978991 0.818526 ESP Fit Center 3885 is at 6.328466 -2.734748 0.818526 ESP Fit Center 3886 is at 6.629569 -2.433645 0.818526 ESP Fit Center 3887 is at 6.873811 -2.084831 0.818526 ESP Fit Center 3888 is at 7.053772 -1.698904 0.818526 ESP Fit Center 3889 is at 7.163983 -1.287590 0.818526 ESP Fit Center 3890 is at 7.269601 -0.863387 0.408002 ESP Fit Center 3891 is at 7.233477 -0.438959 0.408002 ESP Fit Center 3892 is at 7.126143 -0.026742 0.408002 ESP Fit Center 3893 is at 6.950689 0.361407 0.408002 ESP Fit Center 3894 is at 6.712161 0.714320 0.408002 ESP Fit Center 3895 is at 6.074949 -3.001911 0.408002 ESP Fit Center 3896 is at 6.417422 -2.748620 0.408002 ESP Fit Center 3897 is at 6.712161 -2.441094 0.408002 ESP Fit Center 3898 is at 6.950689 -2.088181 0.408002 ESP Fit Center 3899 is at 7.126143 -1.700032 0.408002 ESP Fit Center 3900 is at 7.233477 -1.287814 0.408002 ESP Fit Center 3901 is at 7.269601 -0.863387 -0.008198 ESP Fit Center 3902 is at 7.233477 -0.438959 -0.008198 ESP Fit Center 3903 is at 7.126143 -0.026742 -0.008198 ESP Fit Center 3904 is at 6.950689 0.361407 -0.008198 ESP Fit Center 3905 is at 6.074949 -3.001911 -0.008198 ESP Fit Center 3906 is at 6.417422 -2.748620 -0.008198 ESP Fit Center 3907 is at 6.712161 -2.441094 -0.008198 ESP Fit Center 3908 is at 6.950689 -2.088181 -0.008198 ESP Fit Center 3909 is at 7.126143 -1.700032 -0.008198 ESP Fit Center 3910 is at 7.233477 -1.287814 -0.008198 ESP Fit Center 3911 is at 7.201096 -0.863387 -0.418721 ESP Fit Center 3912 is at 7.163983 -0.439184 -0.418721 ESP Fit Center 3913 is at 7.053772 -0.027870 -0.418721 ESP Fit Center 3914 is at 6.873811 0.358057 -0.418721 ESP Fit Center 3915 is at 6.328466 -2.734748 -0.418721 ESP Fit Center 3916 is at 6.629569 -2.433645 -0.418721 ESP Fit Center 3917 is at 6.873811 -2.084831 -0.418721 ESP Fit Center 3918 is at 7.053772 -1.698904 -0.418721 ESP Fit Center 3919 is at 7.163983 -1.287590 -0.418721 ESP Fit Center 3920 is at 7.065957 -0.863387 -0.812370 ESP Fit Center 3921 is at 7.026663 -0.439339 -0.812370 ESP Fit Center 3922 is at 6.910119 -0.029732 -0.812370 ESP Fit Center 3923 is at 6.148937 -2.705010 -0.812370 ESP Fit Center 3924 is at 6.463655 -2.418107 -0.812370 ESP Fit Center 3925 is at 6.720295 -2.078260 -0.812370 ESP Fit Center 3926 is at 6.910119 -1.697042 -0.812370 ESP Fit Center 3927 is at 7.026663 -1.287435 -0.812370 ESP Fit Center 3928 is at 6.867867 -0.863387 -1.178407 ESP Fit Center 3929 is at 6.824682 -0.438716 -1.178407 ESP Fit Center 3930 is at 6.211693 -2.392453 -1.178407 ESP Fit Center 3931 is at 6.489739 -2.068568 -1.178407 ESP Fit Center 3932 is at 6.696896 -1.695344 -1.178407 ESP Fit Center 3933 is at 6.824682 -1.288058 -1.178407 ESP Fit Center 3934 is at 6.612232 -0.863387 -1.506847 ESP Fit Center 3935 is at 6.562257 -0.435820 -1.506847 ESP Fit Center 3936 is at 6.178473 -2.055131 -1.506847 ESP Fit Center 3937 is at 6.415024 -1.695471 -1.506847 ESP Fit Center 3938 is at 6.562257 -1.290954 -1.506847 ESP Fit Center 3939 is at 6.306024 -0.863387 -1.788732 ESP Fit Center 3940 is at 6.248627 -0.445791 -1.788732 ESP Fit Center 3941 is at 6.080692 -1.667607 -1.788732 ESP Fit Center 3942 is at 6.248627 -1.280983 -1.788732 ESP Fit Center 3943 is at 5.957595 -0.863387 -2.016371 ESP Fit Center 3944 is at 5.885263 -1.273602 -2.016371 ESP Fit Center 3945 is at 5.576450 -0.863387 -2.183557 ESP Fit Center 3946 is at 0.401567 1.797397 2.735689 ESP Fit Center 3947 is at 0.347490 2.208148 2.735689 ESP Fit Center 3948 is at 0.188946 2.590907 2.735689 ESP Fit Center 3949 is at -0.063261 2.919589 2.735689 ESP Fit Center 3950 is at -0.391943 3.171797 2.735689 ESP Fit Center 3951 is at 0.534666 2.625763 2.460531 ESP Fit Center 3952 is at 0.307210 2.987756 2.460531 ESP Fit Center 3953 is at 0.004906 3.290060 2.460531 ESP Fit Center 3954 is at -0.357088 3.517516 2.460531 ESP Fit Center 3955 is at -0.760619 3.658718 2.460531 ESP Fit Center 3956 is at 0.395432 3.304768 2.138363 ESP Fit Center 3957 is at 0.081591 3.576712 2.138363 ESP Fit Center 3958 is at -0.278043 3.784348 2.138363 ESP Fit Center 3959 is at -0.670474 3.920169 2.138363 ESP Fit Center 3960 is at -1.081518 3.979269 2.138363 ESP Fit Center 3961 is at -1.496318 3.959509 2.138363 ESP Fit Center 3962 is at 0.360912 3.640283 1.777117 ESP Fit Center 3963 is at 0.017405 3.880809 1.777117 ESP Fit Center 3964 is at -0.362650 4.058032 1.777117 ESP Fit Center 3965 is at -0.767705 4.166566 1.777117 ESP Fit Center 3966 is at -1.185453 4.203114 1.777117 ESP Fit Center 3967 is at -1.603202 4.166566 1.777117 ESP Fit Center 3968 is at 0.219029 3.947117 1.385689 ESP Fit Center 3969 is at -0.153959 4.148968 1.385689 ESP Fit Center 3970 is at -0.555083 4.286674 1.385689 ESP Fit Center 3971 is at -3.046774 2.222231 -1.357846 ESP Fit Center 3972 is at -2.718397 2.208148 -1.633003 ESP Fit Center 3973 is at -2.337305 2.216636 -1.854375 ESP Fit Center 3974 is at -1.908018 2.214570 -2.016510 ESP Fit Center 3975 is at -2.019799 1.797397 -2.016510 ESP Fit Center 3976 is at 0.730527 1.845621 2.635416 ESP Fit Center 3977 is at 0.946960 2.216360 2.473281 ESP Fit Center 3978 is at 0.620849 2.490000 2.473281 ESP Fit Center 3979 is at 1.382362 2.221958 2.251909 ESP Fit Center 3980 is at 1.130155 2.550641 2.251909 ESP Fit Center 3981 is at 0.801472 2.802848 2.251909 ESP Fit Center 3982 is at 1.728081 2.256814 1.976751 ESP Fit Center 3983 is at 1.500625 2.618807 1.976751 ESP Fit Center 3984 is at 1.198321 2.921111 1.976751 ESP Fit Center 3985 is at 0.836328 3.148567 1.976751 ESP Fit Center 3986 is at 2.035839 2.240287 1.654583 ESP Fit Center 3987 is at 1.845551 2.609394 1.654583 ESP Fit Center 3988 is at 1.588847 2.935819 1.654583 ESP Fit Center 3989 is at 1.275007 3.207763 1.654583 ESP Fit Center 3990 is at 0.915372 3.415399 1.654583 ESP Fit Center 3991 is at -0.785548 0.054048 -2.116783 ESP Fit Center 3992 is at -0.402789 -0.104496 -2.116783 ESP Fit Center 3993 is at -0.931036 0.640535 -2.338155 ESP Fit Center 3994 is at -0.604925 0.366896 -2.338155 ESP Fit Center 3995 is at 1.645602 1.033130 2.782015 ESP Fit Center 3996 is at 1.319491 1.306769 2.782015 ESP Fit Center 3997 is at 0.919458 1.452370 2.782015 ESP Fit Center 3998 is at 0.493751 1.452370 2.782015 ESP Fit Center 3999 is at 2.081004 1.038728 2.560643 ESP Fit Center 4000 is at 1.828797 1.367410 2.560643 ESP Fit Center 4001 is at 1.500114 1.619617 2.560643 ESP Fit Center 4002 is at 1.117355 1.778161 2.560643 ESP Fit Center 4003 is at 2.426723 1.073583 2.285486 ESP Fit Center 4004 is at 2.199268 1.435577 2.285486 ESP Fit Center 4005 is at 1.896964 1.737881 2.285486 ESP Fit Center 4006 is at 1.534970 1.965337 2.285486 ESP Fit Center 4007 is at 2.287490 1.752589 1.963317 ESP Fit Center 4008 is at 1.973649 2.024533 1.963317 ESP Fit Center 4009 is at 2.252970 2.088104 1.602072 ESP Fit Center 4010 is at -0.723838 -1.405601 -1.210723 ESP Fit Center 4011 is at -0.483755 -1.247446 -1.532891 ESP Fit Center 4012 is at -0.121762 -1.474902 -1.532891 ESP Fit Center 4013 is at -0.667796 -0.548293 -1.808049 ESP Fit Center 4014 is at -0.415589 -0.876975 -1.808049 ESP Fit Center 4015 is at -0.086906 -1.129182 -1.808049 ESP Fit Center 4016 is at -0.232393 -0.542695 -2.029420 ESP Fit Center 4017 is at 0.093717 -0.816334 -2.029420 ESP Fit Center 4018 is at -0.015961 -0.171955 -2.191555 ESP Fit Center 4019 is at 0.466501 -0.845394 3.899779 ESP Fit Center 4020 is at 0.888874 -0.845394 3.866537 ESP Fit Center 4021 is at 0.677688 -0.479608 3.866537 ESP Fit Center 4022 is at 0.255315 -0.479608 3.866537 ESP Fit Center 4023 is at 0.044128 -0.845394 3.866537 ESP Fit Center 4024 is at 0.255315 -1.211179 3.866537 ESP Fit Center 4025 is at 0.677688 -1.211179 3.866537 ESP Fit Center 4026 is at 1.300847 -0.845394 3.767631 ESP Fit Center 4027 is at 1.189066 -0.428221 3.767631 ESP Fit Center 4028 is at 0.883674 -0.122829 3.767631 ESP Fit Center 4029 is at 0.466501 -0.011048 3.767631 ESP Fit Center 4030 is at 0.049328 -0.122829 3.767631 ESP Fit Center 4031 is at -0.256064 -0.428221 3.767631 ESP Fit Center 4032 is at -0.367845 -0.845394 3.767631 ESP Fit Center 4033 is at -0.256064 -1.262566 3.767631 ESP Fit Center 4034 is at 0.049328 -1.567958 3.767631 ESP Fit Center 4035 is at 0.466501 -1.679739 3.767631 ESP Fit Center 4036 is at 0.883674 -1.567958 3.767631 ESP Fit Center 4037 is at 1.189066 -1.262566 3.767631 ESP Fit Center 4038 is at 1.618352 -0.426154 3.605496 ESP Fit Center 4039 is at 1.405499 -0.057481 3.605496 ESP Fit Center 4040 is at 1.079388 0.216158 3.605496 ESP Fit Center 4041 is at 0.679355 0.361759 3.605496 ESP Fit Center 4042 is at 0.253648 0.361759 3.605496 ESP Fit Center 4043 is at -0.685350 -1.264633 3.605496 ESP Fit Center 4044 is at -0.472497 -1.633306 3.605496 ESP Fit Center 4045 is at -0.146386 -1.906945 3.605496 ESP Fit Center 4046 is at 0.253648 -2.052546 3.605496 ESP Fit Center 4047 is at 0.679355 -2.052546 3.605496 ESP Fit Center 4048 is at 1.840901 -0.051883 3.384125 ESP Fit Center 4049 is at 1.588694 0.276799 3.384125 ESP Fit Center 4050 is at 1.260011 0.529006 3.384125 ESP Fit Center 4051 is at 0.877252 0.687550 3.384125 ESP Fit Center 4052 is at 0.466501 0.741627 3.384125 ESP Fit Center 4053 is at -0.907899 -1.638904 3.384125 ESP Fit Center 4054 is at -0.655692 -1.967586 3.384125 ESP Fit Center 4055 is at -0.327009 -2.219793 3.384125 ESP Fit Center 4056 is at 0.055750 -2.378337 3.384125 ESP Fit Center 4057 is at 1.959165 0.344966 3.108967 ESP Fit Center 4058 is at 1.656861 0.647270 3.108967 ESP Fit Center 4059 is at 1.294867 0.874726 3.108967 ESP Fit Center 4060 is at 0.891335 1.015927 3.108967 ESP Fit Center 4061 is at 0.466501 1.063795 3.108967 ESP Fit Center 4062 is at -1.253618 -1.673759 3.108967 ESP Fit Center 4063 is at -1.026162 -2.035753 3.108967 ESP Fit Center 4064 is at -0.723858 -2.338057 3.108967 ESP Fit Center 4065 is at -0.361865 -2.565513 3.108967 ESP Fit Center 4066 is at 0.041667 -2.706715 3.108967 ESP Fit Center 4067 is at 2.304090 0.335553 2.786799 ESP Fit Center 4068 is at 2.047387 0.661978 2.786799 ESP Fit Center 4069 is at 1.733546 0.933922 2.786799 ESP Fit Center 4070 is at -1.475023 -1.846319 2.786799 ESP Fit Center 4071 is at -1.250511 -2.195667 2.786799 ESP Fit Center 4072 is at -0.963941 -2.496212 2.786799 ESP Fit Center 4073 is at -0.625672 -2.737093 2.786799 ESP Fit Center 4074 is at -0.247928 -2.909602 2.786799 ESP Fit Center 4075 is at -1.616912 -2.048252 2.425553 ESP Fit Center 4076 is at -1.376386 -2.391759 2.425553 ESP Fit Center 4077 is at -1.079864 -2.688280 2.425553 ESP Fit Center 4078 is at -0.736358 -2.928806 2.425553 ESP Fit Center 4079 is at -0.356303 -3.106029 2.425553 ESP Fit Center 4080 is at -1.559895 -2.422601 2.034125 ESP Fit Center 4081 is at -1.272658 -2.734624 2.034125 ESP Fit Center 4082 is at -0.937981 -2.995114 2.034125 ESP Fit Center 4083 is at -0.564994 -3.196964 2.034125 ESP Fit Center 4084 is at -1.419182 -2.731077 1.622152 ESP Fit Center 4085 is at -1.100980 -3.002847 1.622152 ESP Fit Center 4086 is at -0.744182 -3.221493 1.622152 ESP Fit Center 4087 is at -1.329878 -2.861087 1.199779 ESP Fit Center 4088 is at -1.001131 -3.111680 1.199779 ESP Fit Center 4089 is at -0.637984 -3.309153 1.199779 ESP Fit Center 4090 is at -1.100980 -3.002847 0.777406 ESP Fit Center 4091 is at -0.744182 -3.221493 0.777406 ESP Fit Center 4092 is at -0.937981 -2.995114 0.365433 ESP Fit Center 4093 is at -0.564994 -3.196964 0.365433 ESP Fit Center 4094 is at -0.736358 -2.928806 -0.025995 ESP Fit Center 4095 is at -0.625672 -2.737093 -0.387241 ESP Fit Center 4096 is at -0.723858 -2.338057 -0.709409 ESP Fit Center 4097 is at -0.361865 -2.565513 -0.709409 ESP Fit Center 4098 is at -0.655692 -1.967586 -0.984567 ESP Fit Center 4099 is at -0.327009 -2.219793 -0.984567 ESP Fit Center 4100 is at -0.472497 -1.633306 -1.205939 ESP Fit Center 4101 is at -0.146386 -1.906945 -1.205939 ESP Fit Center 4102 is at 1.495516 -1.591727 3.751982 ESP Fit Center 4103 is at 1.917889 -1.591727 3.718740 ESP Fit Center 4104 is at 1.706703 -1.225941 3.718740 ESP Fit Center 4105 is at 1.284330 -1.957512 3.718740 ESP Fit Center 4106 is at 1.706703 -1.957512 3.718740 ESP Fit Center 4107 is at 2.329862 -1.591727 3.619835 ESP Fit Center 4108 is at 2.218081 -1.174554 3.619835 ESP Fit Center 4109 is at 1.912689 -0.869162 3.619835 ESP Fit Center 4110 is at 0.772951 -2.008900 3.619835 ESP Fit Center 4111 is at 2.218081 -2.008900 3.619835 ESP Fit Center 4112 is at 2.721290 -1.591727 3.457700 ESP Fit Center 4113 is at 2.647367 -1.172487 3.457700 ESP Fit Center 4114 is at 2.434514 -0.803814 3.457700 ESP Fit Center 4115 is at 2.108403 -0.530175 3.457700 ESP Fit Center 4116 is at 0.556519 -2.379639 3.457700 ESP Fit Center 4117 is at 2.647367 -2.010966 3.457700 ESP Fit Center 4118 is at 3.082536 -1.591727 3.236328 ESP Fit Center 4119 is at 3.028460 -1.180976 3.236328 ESP Fit Center 4120 is at 2.869916 -0.798217 3.236328 ESP Fit Center 4121 is at 2.617709 -0.469534 3.236328 ESP Fit Center 4122 is at 2.289026 -0.217327 3.236328 ESP Fit Center 4123 is at 3.028460 -2.002478 3.236328 ESP Fit Center 4124 is at 3.404704 -1.591727 2.961170 ESP Fit Center 4125 is at 3.356837 -1.166892 2.961170 ESP Fit Center 4126 is at 3.215635 -0.763361 2.961170 ESP Fit Center 4127 is at 2.988180 -0.401367 2.961170 ESP Fit Center 4128 is at 2.685876 -0.099063 2.961170 ESP Fit Center 4129 is at 2.323882 0.128393 2.961170 ESP Fit Center 4130 is at 3.356837 -2.016561 2.961170 ESP Fit Center 4131 is at 3.679862 -1.591727 2.639002 ESP Fit Center 4132 is at 3.640388 -1.178336 2.639002 ESP Fit Center 4133 is at 3.523393 -0.779887 2.639002 ESP Fit Center 4134 is at 3.333105 -0.410780 2.639002 ESP Fit Center 4135 is at 3.076402 -0.084355 2.639002 ESP Fit Center 4136 is at 2.762561 0.187589 2.639002 ESP Fit Center 4137 is at 2.402926 0.395224 2.639002 ESP Fit Center 4138 is at 3.523393 -2.403566 2.639002 ESP Fit Center 4139 is at 3.640388 -2.005117 2.639002 ESP Fit Center 4140 is at -0.390167 -3.477410 1.474355 ESP Fit Center 4141 is at -0.300863 -3.607420 1.051982 ESP Fit Center 4142 is at -0.390167 -3.477410 0.629609 ESP Fit Center 4143 is at -0.071965 -3.749180 0.629609 ESP Fit Center 4144 is at 0.284833 -3.967826 0.629609 ESP Fit Center 4145 is at -0.530880 -3.168934 0.217636 ESP Fit Center 4146 is at -0.243643 -3.480957 0.217636 ESP Fit Center 4147 is at 0.091034 -3.741447 0.217636 ESP Fit Center 4148 is at 0.464022 -3.943298 0.217636 ESP Fit Center 4149 is at 0.865146 -4.081004 0.217636 ESP Fit Center 4150 is at -0.347370 -3.138092 -0.173792 ESP Fit Center 4151 is at -0.050849 -3.434613 -0.173792 ESP Fit Center 4152 is at 0.292657 -3.675139 -0.173792 ESP Fit Center 4153 is at 0.672712 -3.852362 -0.173792 ESP Fit Center 4154 is at 1.077768 -3.960896 -0.173792 ESP Fit Center 4155 is at 1.495516 -3.997444 -0.173792 ESP Fit Center 4156 is at 1.913265 -3.960896 -0.173792 ESP Fit Center 4157 is at -0.221496 -2.942000 -0.535038 ESP Fit Center 4158 is at 0.065074 -3.242545 -0.535038 ESP Fit Center 4159 is at 0.403343 -3.483426 -0.535038 ESP Fit Center 4160 is at 0.781087 -3.655935 -0.535038 ESP Fit Center 4161 is at 1.184651 -3.753839 -0.535038 ESP Fit Center 4162 is at 1.599452 -3.773598 -0.535038 ESP Fit Center 4163 is at 0.002853 -2.782086 -0.857206 ESP Fit Center 4164 is at 0.305157 -3.084390 -0.857206 ESP Fit Center 4165 is at 0.667150 -3.311846 -0.857206 ESP Fit Center 4166 is at 1.070682 -3.453048 -0.857206 ESP Fit Center 4167 is at 1.495516 -3.500915 -0.857206 ESP Fit Center 4168 is at 0.121116 -2.385237 -1.132364 ESP Fit Center 4169 is at 0.373323 -2.713919 -1.132364 ESP Fit Center 4170 is at 0.702006 -2.966126 -1.132364 ESP Fit Center 4171 is at 1.084765 -3.124670 -1.132364 ESP Fit Center 4172 is at 0.343665 -2.010966 -1.353736 ESP Fit Center 4173 is at 0.556519 -2.379639 -1.353736 ESP Fit Center 4174 is at 3.572306 -0.679436 2.576702 ESP Fit Center 4175 is at 3.359453 -0.310763 2.576702 ESP Fit Center 4176 is at 3.542648 0.023517 2.355330 ESP Fit Center 4177 is at 3.213965 0.275725 2.355330 ESP Fit Center 4178 is at 2.831206 0.434268 2.355330 ESP Fit Center 4179 is at 3.610815 0.393988 2.080172 ESP Fit Center 4180 is at 3.248821 0.621444 2.080172 ESP Fit Center 4181 is at 1.597651 -3.359310 -1.054790 ESP Fit Center 4182 is at 0.478931 -2.099600 -1.416036 ESP Fit Center 4183 is at 0.703443 -2.448948 -1.416036 ESP Fit Center 4184 is at 0.990013 -2.749494 -1.416036 ESP Fit Center 4185 is at 1.328282 -2.990374 -1.416036 ESP Fit Center 4186 is at 1.706026 -3.162884 -1.416036 ESP Fit Center 4187 is at 0.700336 -1.927041 -1.738204 ESP Fit Center 4188 is at 0.927792 -2.289035 -1.738204 ESP Fit Center 4189 is at 1.230096 -2.591339 -1.738204 ESP Fit Center 4190 is at 1.592089 -2.818795 -1.738204 ESP Fit Center 4191 is at 1.046055 -1.892185 -2.013362 ESP Fit Center 4192 is at 1.298262 -2.220868 -2.013362 ESP Fit Center 4193 is at 1.626945 -2.473075 -2.013362 ESP Fit Center 4194 is at 1.481458 -1.886588 -2.234734 ESP Fit Center 4195 is at 2.860622 0.879537 2.147448 ESP Fit Center 4196 is at 2.534512 1.153176 2.147448 ESP Fit Center 4197 is at 3.296025 0.885134 1.926076 ESP Fit Center 4198 is at 3.043817 1.213817 1.926076 ESP Fit Center 4199 is at 2.715135 1.466024 1.926076 ESP Fit Center 4200 is at 3.641744 0.919990 1.650918 ESP Fit Center 4201 is at 3.414288 1.281983 1.650918 ESP Fit Center 4202 is at 3.111984 1.584288 1.650918 ESP Fit Center 4203 is at 2.749991 1.811743 1.650918 ESP Fit Center 4204 is at 3.759213 1.272571 1.328750 ESP Fit Center 4205 is at 3.502510 1.598995 1.328750 ESP Fit Center 4206 is at 2.829035 2.078575 1.328750 ESP Fit Center 4207 is at 2.436604 2.214397 1.328750 ESP Fit Center 4208 is at 0.375259 -1.751263 -1.484044 ESP Fit Center 4209 is at 0.204613 -1.258649 -1.845290 ESP Fit Center 4210 is at 0.491182 -1.559194 -1.845290 ESP Fit Center 4211 is at 0.201506 -0.736742 -2.167458 ESP Fit Center 4212 is at 0.428961 -1.098735 -2.167458 ESP Fit Center 4213 is at 0.731265 -1.401040 -2.167458 ESP Fit Center 4214 is at 1.093259 -1.628495 -2.167458 ESP Fit Center 4215 is at 0.388681 -0.319127 -2.442616 ESP Fit Center 4216 is at 0.547225 -0.701886 -2.442616 ESP Fit Center 4217 is at 0.799432 -1.030569 -2.442616 ESP Fit Center 4218 is at 1.128115 -1.282776 -2.442616 ESP Fit Center 4219 is at 1.510874 -1.441320 -2.442616 ESP Fit Center 4220 is at 0.982627 -0.696289 -2.663988 ESP Fit Center 4221 is at 1.308738 -0.969928 -2.663988 ESP Fit Center 4222 is at 3.444685 1.719388 1.300037 ESP Fit Center 4223 is at 3.118574 1.993027 1.300037 ESP Fit Center 4224 is at 3.880087 1.724986 1.078665 ESP Fit Center 4225 is at 3.627880 2.053668 1.078665 ESP Fit Center 4226 is at 3.299197 2.305875 1.078665 ESP Fit Center 4227 is at 4.225806 1.759841 0.803508 ESP Fit Center 4228 is at 3.998351 2.121835 0.803508 ESP Fit Center 4229 is at 3.696047 2.424139 0.803508 ESP Fit Center 4230 is at 3.334053 2.651595 0.803508 ESP Fit Center 4231 is at 4.343276 2.112422 0.481340 ESP Fit Center 4232 is at 4.086573 2.438847 0.481340 ESP Fit Center 4233 is at 3.772732 2.710791 0.481340 ESP Fit Center 4234 is at 4.589100 2.134334 0.120094 ESP Fit Center 4235 is at 4.348574 2.477841 0.120094 ESP Fit Center 4236 is at 4.052053 2.774362 0.120094 ESP Fit Center 4237 is at 4.764046 2.153638 -0.271335 ESP Fit Center 4238 is at 4.532084 2.508683 -0.271335 ESP Fit Center 4239 is at 4.244846 2.820706 -0.271335 ESP Fit Center 4240 is at 4.881786 2.142159 -0.683307 ESP Fit Center 4241 is at 4.663140 2.498957 -0.683307 ESP Fit Center 4242 is at 4.391370 2.817159 -0.683307 ESP Fit Center 4243 is at 4.925334 2.129519 -1.105681 ESP Fit Center 4244 is at 4.714096 2.484836 -1.105681 ESP Fit Center 4245 is at 4.451095 2.803743 -1.105681 ESP Fit Center 4246 is at 5.041925 1.755549 -1.528054 ESP Fit Center 4247 is at 4.881786 2.142159 -1.528054 ESP Fit Center 4248 is at 4.663140 2.498957 -1.528054 ESP Fit Center 4249 is at 4.391370 2.817159 -1.528054 ESP Fit Center 4250 is at 5.038518 1.354130 -1.940026 ESP Fit Center 4251 is at 4.934406 1.765256 -1.940026 ESP Fit Center 4252 is at 4.764046 2.153638 -1.940026 ESP Fit Center 4253 is at 4.532084 2.508683 -1.940026 ESP Fit Center 4254 is at 4.911405 0.931476 -2.331455 ESP Fit Center 4255 is at 4.874856 1.349224 -2.331455 ESP Fit Center 4256 is at 4.766322 1.754279 -2.331455 ESP Fit Center 4257 is at 4.589100 2.134334 -2.331455 ESP Fit Center 4258 is at 4.348574 2.477841 -2.331455 ESP Fit Center 4259 is at 4.690033 0.931476 -2.692701 ESP Fit Center 4260 is at 4.650559 1.344866 -2.692701 ESP Fit Center 4261 is at 4.533564 1.743315 -2.692701 ESP Fit Center 4262 is at 4.343276 2.112422 -2.692701 ESP Fit Center 4263 is at 0.564163 -0.069450 -2.692701 ESP Fit Center 4264 is at 0.788675 -0.418797 -2.692701 ESP Fit Center 4265 is at 1.075245 -0.719343 -2.692701 ESP Fit Center 4266 is at 1.413514 -0.960223 -2.692701 ESP Fit Center 4267 is at 1.791258 -1.132733 -2.692701 ESP Fit Center 4268 is at 4.533564 0.119636 -2.692701 ESP Fit Center 4269 is at 4.650559 0.518085 -2.692701 ESP Fit Center 4270 is at 4.414875 0.931476 -3.014869 ESP Fit Center 4271 is at 4.367008 1.356310 -3.014869 ESP Fit Center 4272 is at 4.225806 1.759841 -3.014869 ESP Fit Center 4273 is at 3.998351 2.121835 -3.014869 ESP Fit Center 4274 is at 0.785568 0.103110 -3.014869 ESP Fit Center 4275 is at 1.013024 -0.258884 -3.014869 ESP Fit Center 4276 is at 1.315328 -0.561188 -3.014869 ESP Fit Center 4277 is at 1.677321 -0.788644 -3.014869 ESP Fit Center 4278 is at 2.080853 -0.929845 -3.014869 ESP Fit Center 4279 is at 2.505687 -0.977713 -3.014869 ESP Fit Center 4280 is at 3.998351 -0.258884 -3.014869 ESP Fit Center 4281 is at 4.225806 0.103110 -3.014869 ESP Fit Center 4282 is at 4.367008 0.506641 -3.014869 ESP Fit Center 4283 is at 4.092707 0.931476 -3.290026 ESP Fit Center 4284 is at 4.038631 1.342227 -3.290026 ESP Fit Center 4285 is at 3.880087 1.724986 -3.290026 ESP Fit Center 4286 is at 1.131287 0.137965 -3.290026 ESP Fit Center 4287 is at 1.383494 -0.190717 -3.290026 ESP Fit Center 4288 is at 1.712177 -0.442924 -3.290026 ESP Fit Center 4289 is at 2.094936 -0.601468 -3.290026 ESP Fit Center 4290 is at 2.505687 -0.655545 -3.290026 ESP Fit Center 4291 is at 2.916438 -0.601468 -3.290026 ESP Fit Center 4292 is at 3.299197 -0.442924 -3.290026 ESP Fit Center 4293 is at 3.627880 -0.190717 -3.290026 ESP Fit Center 4294 is at 3.880087 0.137965 -3.290026 ESP Fit Center 4295 is at 4.038631 0.520725 -3.290026 ESP Fit Center 4296 is at 3.731461 0.931476 -3.511398 ESP Fit Center 4297 is at 3.657538 1.350715 -3.511398 ESP Fit Center 4298 is at 3.444685 1.719388 -3.511398 ESP Fit Center 4299 is at 1.566689 0.143563 -3.511398 ESP Fit Center 4300 is at 1.892800 -0.130076 -3.511398 ESP Fit Center 4301 is at 2.292834 -0.275677 -3.511398 ESP Fit Center 4302 is at 2.718541 -0.275677 -3.511398 ESP Fit Center 4303 is at 3.118574 -0.130076 -3.511398 ESP Fit Center 4304 is at 3.444685 0.143563 -3.511398 ESP Fit Center 4305 is at 3.657538 0.512236 -3.511398 ESP Fit Center 4306 is at 3.340033 0.931476 -3.673533 ESP Fit Center 4307 is at 3.228252 1.348648 -3.673533 ESP Fit Center 4308 is at 1.783122 0.514303 -3.673533 ESP Fit Center 4309 is at 2.088514 0.208911 -3.673533 ESP Fit Center 4310 is at 2.505687 0.097130 -3.673533 ESP Fit Center 4311 is at 2.922860 0.208911 -3.673533 ESP Fit Center 4312 is at 3.228252 0.514303 -3.673533 ESP Fit Center 4313 is at 2.928060 0.931476 -3.772439 ESP Fit Center 4314 is at 2.716874 1.297261 -3.772439 ESP Fit Center 4315 is at 2.294501 0.565690 -3.772439 ESP Fit Center 4316 is at 2.716874 0.565690 -3.772439 ESP Fit Center 4317 is at 2.505687 0.931476 -3.805681 ESP Fit Center 4318 is at 2.479375 2.410105 1.254257 ESP Fit Center 4319 is at 2.695808 2.780845 1.092122 ESP Fit Center 4320 is at 2.369697 3.054484 1.092122 ESP Fit Center 4321 is at 3.131210 2.786442 0.870750 ESP Fit Center 4322 is at 2.879003 3.115125 0.870750 ESP Fit Center 4323 is at 2.550320 3.367332 0.870750 ESP Fit Center 4324 is at 3.476929 2.821298 0.595593 ESP Fit Center 4325 is at 3.249474 3.183292 0.595593 ESP Fit Center 4326 is at 2.947170 3.485596 0.595593 ESP Fit Center 4327 is at 2.585176 3.713052 0.595593 ESP Fit Center 4328 is at 3.594399 3.173879 0.273425 ESP Fit Center 4329 is at 3.337696 3.500304 0.273425 ESP Fit Center 4330 is at 3.023855 3.772248 0.273425 ESP Fit Center 4331 is at 2.664220 3.979883 0.273425 ESP Fit Center 4332 is at 2.271789 4.115705 0.273425 ESP Fit Center 4333 is at 3.840223 3.195791 -0.087821 ESP Fit Center 4334 is at 3.599697 3.539298 -0.087821 ESP Fit Center 4335 is at 3.303176 3.835819 -0.087821 ESP Fit Center 4336 is at 2.959669 4.076345 -0.087821 ESP Fit Center 4337 is at 2.579614 4.253567 -0.087821 ESP Fit Center 4338 is at 2.174559 4.362102 -0.087821 ESP Fit Center 4339 is at 4.015169 3.215095 -0.479250 ESP Fit Center 4340 is at 3.783207 3.570140 -0.479250 ESP Fit Center 4341 is at 3.495969 3.882163 -0.479250 ESP Fit Center 4342 is at 3.161292 4.142652 -0.479250 ESP Fit Center 4343 is at 2.788305 4.344503 -0.479250 ESP Fit Center 4344 is at 2.387181 4.482209 -0.479250 ESP Fit Center 4345 is at 4.132909 3.203615 -0.891223 ESP Fit Center 4346 is at 3.914263 3.560414 -0.891223 ESP Fit Center 4347 is at 3.642493 3.878615 -0.891223 ESP Fit Center 4348 is at 2.173983 4.626859 -0.891223 ESP Fit Center 4349 is at 4.176457 3.190976 -1.313596 ESP Fit Center 4350 is at 0.210445 0.150046 -2.539370 ESP Fit Center 4351 is at 0.039798 0.642659 -2.900616 ESP Fit Center 4352 is at 0.326368 0.342114 -2.900616 ESP Fit Center 4353 is at 0.664637 0.101233 -2.900616 ESP Fit Center 4354 is at 0.036691 1.164567 -3.222784 ESP Fit Center 4355 is at 0.264147 0.802573 -3.222784 ESP Fit Center 4356 is at 0.566451 0.500269 -3.222784 ESP Fit Center 4357 is at 0.928444 0.272813 -3.222784 ESP Fit Center 4358 is at 0.634617 3.115125 -3.497941 ESP Fit Center 4359 is at 0.382410 2.786442 -3.497941 ESP Fit Center 4360 is at 0.223866 2.403683 -3.497941 ESP Fit Center 4361 is at 0.169790 1.992932 -3.497941 ESP Fit Center 4362 is at 0.223866 1.582181 -3.497941 ESP Fit Center 4363 is at 0.382410 1.199422 -3.497941 ESP Fit Center 4364 is at 0.634617 0.870740 -3.497941 ESP Fit Center 4365 is at 0.963300 0.618533 -3.497941 ESP Fit Center 4366 is at 0.817813 2.780845 -3.719313 ESP Fit Center 4367 is at 0.604959 2.412172 -3.719313 ESP Fit Center 4368 is at 0.531036 1.992932 -3.719313 ESP Fit Center 4369 is at 0.604959 1.573693 -3.719313 ESP Fit Center 4370 is at 0.817813 1.205020 -3.719313 ESP Fit Center 4371 is at 1.143923 0.931381 -3.719313 ESP Fit Center 4372 is at 1.543957 0.785780 -3.719313 ESP Fit Center 4373 is at 2.908661 1.573693 -3.719313 ESP Fit Center 4374 is at 1.034245 2.410105 -3.881448 ESP Fit Center 4375 is at 0.922464 1.992932 -3.881448 ESP Fit Center 4376 is at 1.034245 1.575759 -3.881448 ESP Fit Center 4377 is at 1.339637 1.270368 -3.881448 ESP Fit Center 4378 is at 1.756810 1.158586 -3.881448 ESP Fit Center 4379 is at 2.173983 1.270368 -3.881448 ESP Fit Center 4380 is at 2.479375 1.575759 -3.881448 ESP Fit Center 4381 is at 1.334437 1.992932 -3.980354 ESP Fit Center 4382 is at 1.545624 1.627147 -3.980354 ESP Fit Center 4383 is at 1.967997 1.627147 -3.980354 ESP Fit Center 4384 is at 1.756810 1.992932 -4.013596 ESP Fit Center 4385 is at 1.516168 3.065632 1.611477 ESP Fit Center 4386 is at 1.190058 3.339271 1.611477 ESP Fit Center 4387 is at 2.110114 2.688470 1.390106 ESP Fit Center 4388 is at 1.951570 3.071229 1.390106 ESP Fit Center 4389 is at 1.699363 3.399912 1.390106 ESP Fit Center 4390 is at 1.370681 3.652119 1.390106 ESP Fit Center 4391 is at 0.987922 3.810663 1.390106 ESP Fit Center 4392 is at 0.577171 3.864739 1.390106 ESP Fit Center 4393 is at 2.297290 3.106085 1.114948 ESP Fit Center 4394 is at 2.069834 3.468078 1.114948 ESP Fit Center 4395 is at 1.767530 3.770383 1.114948 ESP Fit Center 4396 is at 1.405536 3.997838 1.114948 ESP Fit Center 4397 is at 1.002005 4.139040 1.114948 ESP Fit Center 4398 is at 0.577171 4.186907 1.114948 ESP Fit Center 4399 is at 0.152336 4.139040 1.114948 ESP Fit Center 4400 is at 2.158056 3.785090 0.792780 ESP Fit Center 4401 is at 1.844216 4.057035 0.792780 ESP Fit Center 4402 is at 1.484581 4.264670 0.792780 ESP Fit Center 4403 is at 1.092150 4.400492 0.792780 ESP Fit Center 4404 is at 0.681106 4.459591 0.792780 ESP Fit Center 4405 is at 0.266306 4.439831 0.792780 ESP Fit Center 4406 is at -0.137259 4.341928 0.792780 ESP Fit Center 4407 is at 2.123536 4.120606 0.431534 ESP Fit Center 4408 is at 1.780029 4.361132 0.431534 ESP Fit Center 4409 is at 1.399975 4.538354 0.431534 ESP Fit Center 4410 is at 0.994919 4.646888 0.431534 ESP Fit Center 4411 is at 0.577171 4.683437 0.431534 ESP Fit Center 4412 is at 0.159422 4.646888 0.431534 ESP Fit Center 4413 is at -0.245633 4.538354 0.431534 ESP Fit Center 4414 is at 1.981653 4.427439 0.040106 ESP Fit Center 4415 is at 1.608665 4.629290 0.040106 ESP Fit Center 4416 is at 1.207541 4.766996 0.040106 ESP Fit Center 4417 is at 0.789222 4.836801 0.040106 ESP Fit Center 4418 is at 0.365119 4.836801 0.040106 ESP Fit Center 4419 is at -0.053200 4.766996 0.040106 ESP Fit Center 4420 is at -0.454324 4.629290 0.040106 ESP Fit Center 4421 is at 1.787854 4.653818 -0.371867 ESP Fit Center 4422 is at 1.401244 4.813957 -0.371867 ESP Fit Center 4423 is at 0.994344 4.911645 -0.371867 ESP Fit Center 4424 is at 0.577171 4.944478 -0.371867 ESP Fit Center 4425 is at 0.159998 4.911645 -0.371867 ESP Fit Center 4426 is at -0.246903 4.813957 -0.371867 ESP Fit Center 4427 is at -0.633512 4.653818 -0.371867 ESP Fit Center 4428 is at 1.867014 4.649702 -0.794240 ESP Fit Center 4429 is at 1.489816 4.818797 -0.794240 ESP Fit Center 4430 is at 1.091227 4.928332 -0.794240 ESP Fit Center 4431 is at 0.680588 4.975738 -0.794240 ESP Fit Center 4432 is at 0.267525 4.959905 -0.794240 ESP Fit Center 4433 is at -0.138279 4.881203 -0.794240 ESP Fit Center 4434 is at -0.527315 4.741479 -0.794240 ESP Fit Center 4435 is at -0.890462 4.544006 -0.794240 ESP Fit Center 4436 is at 1.401244 4.813957 -1.216613 ESP Fit Center 4437 is at 0.994344 4.911645 -1.216613 ESP Fit Center 4438 is at 0.577171 4.944478 -1.216613 ESP Fit Center 4439 is at 0.159998 4.911645 -1.216613 ESP Fit Center 4440 is at -0.246903 4.813957 -1.216613 ESP Fit Center 4441 is at -0.633512 4.653818 -1.216613 ESP Fit Center 4442 is at -0.990311 4.435172 -1.216613 ESP Fit Center 4443 is at 1.207541 4.766996 -1.628586 ESP Fit Center 4444 is at 0.789222 4.836801 -1.628586 ESP Fit Center 4445 is at 0.365119 4.836801 -1.628586 ESP Fit Center 4446 is at -0.053200 4.766996 -1.628586 ESP Fit Center 4447 is at -0.454324 4.629290 -1.628586 ESP Fit Center 4448 is at -0.827312 4.427439 -1.628586 ESP Fit Center 4449 is at -1.161989 4.166950 -1.628586 ESP Fit Center 4450 is at -1.449226 3.854927 -1.628586 ESP Fit Center 4451 is at 0.994919 4.646888 -2.020014 ESP Fit Center 4452 is at 0.577171 4.683437 -2.020014 ESP Fit Center 4453 is at 0.159422 4.646888 -2.020014 ESP Fit Center 4454 is at -0.245633 4.538354 -2.020014 ESP Fit Center 4455 is at -0.625688 4.361132 -2.020014 ESP Fit Center 4456 is at -0.969195 4.120606 -2.020014 ESP Fit Center 4457 is at -1.265716 3.824085 -2.020014 ESP Fit Center 4458 is at -1.506242 3.480578 -2.020014 ESP Fit Center 4459 is at -1.683464 3.100523 -2.020014 ESP Fit Center 4460 is at -1.791999 2.695468 -2.020014 ESP Fit Center 4461 is at 0.681106 4.459591 -2.381260 ESP Fit Center 4462 is at 0.266306 4.439831 -2.381260 ESP Fit Center 4463 is at -0.137259 4.341928 -2.381260 ESP Fit Center 4464 is at -0.515002 4.169418 -2.381260 ESP Fit Center 4465 is at -0.853272 3.928538 -2.381260 ESP Fit Center 4466 is at -1.139841 3.627992 -2.381260 ESP Fit Center 4467 is at -1.364353 3.278644 -2.381260 ESP Fit Center 4468 is at -1.518694 2.893120 -2.381260 ESP Fit Center 4469 is at -1.597284 2.485354 -2.381260 ESP Fit Center 4470 is at -1.597284 2.070084 -2.381260 ESP Fit Center 4471 is at -1.518694 1.662318 -2.381260 ESP Fit Center 4472 is at -1.364353 1.276794 -2.381260 ESP Fit Center 4473 is at -1.139841 0.927446 -2.381260 ESP Fit Center 4474 is at -0.853272 0.626901 -2.381260 ESP Fit Center 4475 is at -0.515002 0.386020 -2.381260 ESP Fit Center 4476 is at -0.137259 0.213510 -2.381260 ESP Fit Center 4477 is at 0.577171 4.186907 -2.703428 ESP Fit Center 4478 is at 0.152336 4.139040 -2.703428 ESP Fit Center 4479 is at -0.251195 3.997838 -2.703428 ESP Fit Center 4480 is at -0.613189 3.770383 -2.703428 ESP Fit Center 4481 is at -0.915493 3.468078 -2.703428 ESP Fit Center 4482 is at -1.142949 3.106085 -2.703428 ESP Fit Center 4483 is at -1.284150 2.702553 -2.703428 ESP Fit Center 4484 is at -1.332018 2.277719 -2.703428 ESP Fit Center 4485 is at -1.284150 1.852885 -2.703428 ESP Fit Center 4486 is at -1.142949 1.449353 -2.703428 ESP Fit Center 4487 is at -0.915493 1.087360 -2.703428 ESP Fit Center 4488 is at -0.613189 0.785056 -2.703428 ESP Fit Center 4489 is at -0.251195 0.557600 -2.703428 ESP Fit Center 4490 is at 0.577171 3.864739 -2.978586 ESP Fit Center 4491 is at 0.166420 3.810663 -2.978586 ESP Fit Center 4492 is at -0.216339 3.652119 -2.978586 ESP Fit Center 4493 is at -0.545022 3.399912 -2.978586 ESP Fit Center 4494 is at -0.797229 3.071229 -2.978586 ESP Fit Center 4495 is at -0.955773 2.688470 -2.978586 ESP Fit Center 4496 is at -1.009850 2.277719 -2.978586 ESP Fit Center 4497 is at -0.955773 1.866968 -2.978586 ESP Fit Center 4498 is at -0.797229 1.484209 -2.978586 ESP Fit Center 4499 is at -0.545022 1.155526 -2.978586 ESP Fit Center 4500 is at -0.216339 0.903319 -2.978586 ESP Fit Center 4501 is at 0.364317 3.484871 -3.199958 ESP Fit Center 4502 is at -0.035717 3.339271 -3.199958 ESP Fit Center 4503 is at -0.361827 3.065632 -3.199958 ESP Fit Center 4504 is at -0.574680 2.696959 -3.199958 ESP Fit Center 4505 is at -0.648604 2.277719 -3.199958 ESP Fit Center 4506 is at -0.574680 1.858480 -3.199958 ESP Fit Center 4507 is at -0.361827 1.489806 -3.199958 ESP Fit Center 4508 is at -0.035717 1.216167 -3.199958 ESP Fit Center 4509 is at 0.159998 3.000284 -3.362093 ESP Fit Center 4510 is at -0.145394 2.694892 -3.362093 ESP Fit Center 4511 is at -0.257175 2.277719 -3.362093 ESP Fit Center 4512 is at -0.145394 1.860546 -3.362093 ESP Fit Center 4513 is at 3.805792 -2.614729 2.397334 ESP Fit Center 4514 is at 4.227187 -2.614729 2.355830 ESP Fit Center 4515 is at 4.016489 -2.979668 2.355830 ESP Fit Center 4516 is at 4.632388 -2.614729 2.232914 ESP Fit Center 4517 is at 3.805792 -3.441325 2.232914 ESP Fit Center 4518 is at 4.219090 -3.330582 2.232914 ESP Fit Center 4519 is at 4.521645 -3.028027 2.232914 ESP Fit Center 4520 is at 5.005824 -2.614729 2.033308 ESP Fit Center 4521 is at 3.597409 -3.796529 2.033308 ESP Fit Center 4522 is at 4.014175 -3.796529 2.033308 ESP Fit Center 4523 is at 4.405808 -3.653987 2.033308 ESP Fit Center 4524 is at 4.725069 -3.386094 2.033308 ESP Fit Center 4525 is at 4.933453 -3.025164 2.033308 ESP Fit Center 4526 is at 3.294313 -4.053892 1.764684 ESP Fit Center 4527 is at 3.701562 -4.138519 1.764684 ESP Fit Center 4528 is at 4.116541 -4.110134 1.764684 ESP Fit Center 4529 is at 4.508472 -3.970841 1.764684 ESP Fit Center 4530 is at 4.848290 -3.730972 1.764684 ESP Fit Center 4531 is at 5.110790 -3.408316 1.764684 ESP Fit Center 4532 is at 5.276504 -3.026803 1.764684 ESP Fit Center 4533 is at 3.290701 -4.335253 1.437365 ESP Fit Center 4534 is at 3.701365 -4.407665 1.437365 ESP Fit Center 4535 is at 4.117660 -4.383418 1.437365 ESP Fit Center 4536 is at 4.517141 -4.263821 1.437365 ESP Fit Center 4537 is at 4.878273 -4.055322 1.437365 ESP Fit Center 4538 is at 5.181588 -3.769159 1.437365 ESP Fit Center 4539 is at 5.410733 -3.420761 1.437365 ESP Fit Center 4540 is at 5.553356 -3.028909 1.437365 ESP Fit Center 4541 is at 2.808002 -4.342952 1.063930 ESP Fit Center 4542 is at 3.189124 -4.512638 1.063930 ESP Fit Center 4543 is at 3.597197 -4.599377 1.063930 ESP Fit Center 4544 is at 4.014387 -4.599377 1.063930 ESP Fit Center 4545 is at 4.422460 -4.512638 1.063930 ESP Fit Center 4546 is at 4.803582 -4.342952 1.063930 ESP Fit Center 4547 is at 5.141095 -4.097734 1.063930 ESP Fit Center 4548 is at 5.420250 -3.787701 1.063930 ESP Fit Center 4549 is at 5.628845 -3.426404 1.063930 ESP Fit Center 4550 is at 5.757763 -3.029633 1.063930 ESP Fit Center 4551 is at 2.628818 -4.376194 0.658729 ESP Fit Center 4552 is at 2.995078 -4.571964 0.658729 ESP Fit Center 4553 is at 3.392494 -4.692519 0.658729 ESP Fit Center 4554 is at 3.805792 -4.733225 0.658729 ESP Fit Center 4555 is at 4.219090 -4.692519 0.658729 ESP Fit Center 4556 is at 4.616505 -4.571964 0.658729 ESP Fit Center 4557 is at 4.982765 -4.376194 0.658729 ESP Fit Center 4558 is at 5.303795 -4.112732 0.658729 ESP Fit Center 4559 is at 5.567257 -3.791702 0.658729 ESP Fit Center 4560 is at 5.763027 -3.425442 0.658729 ESP Fit Center 4561 is at 2.391293 -4.247148 0.237334 ESP Fit Center 4562 is at 2.725792 -4.485344 0.237334 ESP Fit Center 4563 is at 3.099325 -4.655931 0.237334 ESP Fit Center 4564 is at 3.498392 -4.752743 0.237334 ESP Fit Center 4565 is at 3.908569 -4.772282 0.237334 ESP Fit Center 4566 is at 4.315031 -4.713842 0.237334 ESP Fit Center 4567 is at 4.703088 -4.579534 0.237334 ESP Fit Center 4568 is at 5.058715 -4.374213 0.237334 ESP Fit Center 4569 is at 5.369057 -4.105300 0.237334 ESP Fit Center 4570 is at 5.622899 -3.782513 0.237334 ESP Fit Center 4571 is at 5.811067 -3.417520 0.237334 ESP Fit Center 4572 is at 2.307789 -4.112732 -0.184061 ESP Fit Center 4573 is at 2.628818 -4.376194 -0.184061 ESP Fit Center 4574 is at 2.995078 -4.571964 -0.184061 ESP Fit Center 4575 is at 3.392494 -4.692519 -0.184061 ESP Fit Center 4576 is at 3.805792 -4.733225 -0.184061 ESP Fit Center 4577 is at 4.219090 -4.692519 -0.184061 ESP Fit Center 4578 is at 4.616505 -4.571964 -0.184061 ESP Fit Center 4579 is at 4.982765 -4.376194 -0.184061 ESP Fit Center 4580 is at 5.303795 -4.112732 -0.184061 ESP Fit Center 4581 is at 5.567257 -3.791702 -0.184061 ESP Fit Center 4582 is at 5.763027 -3.425442 -0.184061 ESP Fit Center 4583 is at 2.470488 -4.097734 -0.589262 ESP Fit Center 4584 is at 2.808002 -4.342952 -0.589262 ESP Fit Center 4585 is at 3.189124 -4.512638 -0.589262 ESP Fit Center 4586 is at 3.597197 -4.599377 -0.589262 ESP Fit Center 4587 is at 4.014387 -4.599377 -0.589262 ESP Fit Center 4588 is at 4.422460 -4.512638 -0.589262 ESP Fit Center 4589 is at 4.803582 -4.342952 -0.589262 ESP Fit Center 4590 is at 5.141095 -4.097734 -0.589262 ESP Fit Center 4591 is at 5.420250 -3.787701 -0.589262 ESP Fit Center 4592 is at 2.907805 -4.170088 -0.962698 ESP Fit Center 4593 is at 3.290701 -4.335253 -0.962698 ESP Fit Center 4594 is at 3.701365 -4.407665 -0.962698 ESP Fit Center 4595 is at 4.117660 -4.383418 -0.962698 ESP Fit Center 4596 is at 4.517141 -4.263821 -0.962698 ESP Fit Center 4597 is at 4.878273 -4.055322 -0.962698 ESP Fit Center 4598 is at 3.701562 -4.138519 -1.290017 ESP Fit Center 4599 is at 4.116541 -4.110134 -1.290017 ESP Fit Center 4600 is at -1.602070 4.201248 1.730576 ESP Fit Center 4601 is at -2.009319 4.116620 1.730576 ESP Fit Center 4602 is at -2.378633 3.925257 1.730576 ESP Fit Center 4603 is at -1.185972 4.446147 1.403257 ESP Fit Center 4604 is at -1.602267 4.470393 1.403257 ESP Fit Center 4605 is at -2.012931 4.397982 1.403257 ESP Fit Center 4606 is at -2.395827 4.232817 1.403257 ESP Fit Center 4607 is at -2.730313 3.983802 1.403257 ESP Fit Center 4608 is at -2.998355 3.664362 1.403257 ESP Fit Center 4609 is at -0.500050 4.405680 1.029822 ESP Fit Center 4610 is at -0.881172 4.575367 1.029822 ESP Fit Center 4611 is at -1.289245 4.662105 1.029822 ESP Fit Center 4612 is at -1.706435 4.662105 1.029822 ESP Fit Center 4613 is at -2.114508 4.575367 1.029822 ESP Fit Center 4614 is at -2.495630 4.405680 1.029822 ESP Fit Center 4615 is at -2.833144 4.160462 1.029822 ESP Fit Center 4616 is at -3.112298 3.850430 1.029822 ESP Fit Center 4617 is at -3.320893 3.489133 1.029822 ESP Fit Center 4618 is at -0.320867 4.438923 0.624621 ESP Fit Center 4619 is at -0.687127 4.634693 0.624621 ESP Fit Center 4620 is at -1.084542 4.755247 0.624621 ESP Fit Center 4621 is at -1.497840 4.795954 0.624621 ESP Fit Center 4622 is at -1.911138 4.755247 0.624621 ESP Fit Center 4623 is at -2.308554 4.634693 0.624621 ESP Fit Center 4624 is at -2.674814 4.438923 0.624621 ESP Fit Center 4625 is at -2.995843 4.175461 0.624621 ESP Fit Center 4626 is at -3.259305 3.854431 0.624621 ESP Fit Center 4627 is at -0.600544 4.642263 0.203226 ESP Fit Center 4628 is at -0.988601 4.776570 0.203226 ESP Fit Center 4629 is at -1.395063 4.835011 0.203226 ESP Fit Center 4630 is at -1.805240 4.815472 0.203226 ESP Fit Center 4631 is at -2.204307 4.718659 0.203226 ESP Fit Center 4632 is at -2.577840 4.548072 0.203226 ESP Fit Center 4633 is at -2.912339 4.309877 0.203226 ESP Fit Center 4634 is at -3.195715 4.012681 0.203226 ESP Fit Center 4635 is at -3.417725 3.667227 0.203226 ESP Fit Center 4636 is at -0.687127 4.634693 -0.218170 ESP Fit Center 4637 is at -1.084542 4.755247 -0.218170 ESP Fit Center 4638 is at -1.497840 4.795954 -0.218170 ESP Fit Center 4639 is at -1.911138 4.755247 -0.218170 ESP Fit Center 4640 is at -2.308554 4.634693 -0.218170 ESP Fit Center 4641 is at -2.674814 4.438923 -0.218170 ESP Fit Center 4642 is at -2.995843 4.175461 -0.218170 ESP Fit Center 4643 is at -3.259305 3.854431 -0.218170 ESP Fit Center 4644 is at -3.455075 3.488171 -0.218170 ESP Fit Center 4645 is at -0.881172 4.575367 -0.623371 ESP Fit Center 4646 is at -1.289245 4.662105 -0.623371 ESP Fit Center 4647 is at -1.706435 4.662105 -0.623371 ESP Fit Center 4648 is at -2.114508 4.575367 -0.623371 ESP Fit Center 4649 is at -2.495630 4.405680 -0.623371 ESP Fit Center 4650 is at -2.833144 4.160462 -0.623371 ESP Fit Center 4651 is at -3.112298 3.850430 -0.623371 ESP Fit Center 4652 is at -3.320893 3.489133 -0.623371 ESP Fit Center 4653 is at -1.185972 4.446147 -0.996806 ESP Fit Center 4654 is at -1.602267 4.470393 -0.996806 ESP Fit Center 4655 is at -2.012931 4.397982 -0.996806 ESP Fit Center 4656 is at -2.395827 4.232817 -0.996806 ESP Fit Center 4657 is at -2.730313 3.983802 -0.996806 ESP Fit Center 4658 is at -2.998355 3.664362 -0.996806 ESP Fit Center 4659 is at -3.185504 3.291717 -0.996806 ESP Fit Center 4660 is at -3.281671 2.885957 -0.996806 ESP Fit Center 4661 is at -1.602070 4.201248 -1.324125 ESP Fit Center 4662 is at -2.009319 4.116620 -1.324125 ESP Fit Center 4663 is at -2.378633 3.925257 -1.324125 ESP Fit Center 4664 is at -2.682623 3.641350 -1.324125 ESP Fit Center 4665 is at -2.898743 3.285956 -1.324125 ESP Fit Center 4666 is at -3.010965 2.885432 -1.324125 ESP Fit Center 4667 is at -3.010965 2.469483 -1.324125 ESP Fit Center 4668 is at -1.706223 3.859258 -1.592749 ESP Fit Center 4669 is at -2.097856 3.716715 -1.592749 ESP Fit Center 4670 is at -2.417118 3.448823 -1.592749 ESP Fit Center 4671 is at -2.625501 3.087893 -1.592749 ESP Fit Center 4672 is at -2.697872 2.677458 -1.592749 ESP Fit Center 4673 is at -1.911138 3.393311 -1.792354 ESP Fit Center 4674 is at -2.213693 3.090756 -1.792354 ESP Fit Center 4675 is at -2.324436 2.677458 -1.792354 ESP Fit Center 4676 is at -1.919235 2.677458 -1.915271 ESP Fit Center 4677 is at -1.800814 0.756779 4.202020 ESP Fit Center 4678 is at -1.177655 1.122565 4.103115 ESP Fit Center 4679 is at -2.429173 0.400000 4.103115 ESP Fit Center 4680 is at -2.012000 0.288219 4.103115 ESP Fit Center 4681 is at -1.289436 0.705392 4.103115 ESP Fit Center 4682 is at -0.786226 1.122565 3.940980 ESP Fit Center 4683 is at -3.163852 0.703325 3.940980 ESP Fit Center 4684 is at -2.950998 0.334652 3.940980 ESP Fit Center 4685 is at -2.624888 0.061013 3.940980 ESP Fit Center 4686 is at -2.224854 -0.084587 3.940980 ESP Fit Center 4687 is at -0.424980 1.122565 3.719608 ESP Fit Center 4688 is at -0.479057 1.533316 3.719608 ESP Fit Center 4689 is at -2.805511 -0.251835 3.719608 ESP Fit Center 4690 is at -0.102812 1.122565 3.444450 ESP Fit Center 4691 is at -0.150680 1.547399 3.444450 ESP Fit Center 4692 is at -0.291881 1.950931 3.444450 ESP Fit Center 4693 is at 0.132871 1.535955 3.122282 ESP Fit Center 4694 is at 0.015876 1.934404 3.122282 ESP Fit Center 4695 is at -0.174412 2.303511 3.122282 ESP Fit Center 4696 is at 0.357169 1.540313 2.761036 ESP Fit Center 4697 is at -3.479633 3.388852 1.535262 ESP Fit Center 4698 is at 1.651459 -2.528134 3.708983 ESP Fit Center 4699 is at 2.072854 -2.528134 3.667479 ESP Fit Center 4700 is at 1.862157 -2.163195 3.667479 ESP Fit Center 4701 is at 1.230064 -2.528134 3.667479 ESP Fit Center 4702 is at 1.440762 -2.893073 3.667479 ESP Fit Center 4703 is at 1.862157 -2.893073 3.667479 ESP Fit Center 4704 is at 2.478056 -2.528134 3.544563 ESP Fit Center 4705 is at 0.824863 -2.528134 3.544563 ESP Fit Center 4706 is at 0.935606 -2.941432 3.544563 ESP Fit Center 4707 is at 1.238161 -3.243987 3.544563 ESP Fit Center 4708 is at 1.651459 -3.354730 3.544563 ESP Fit Center 4709 is at 2.064757 -3.243987 3.544563 ESP Fit Center 4710 is at 2.367313 -2.941432 3.544563 ESP Fit Center 4711 is at 2.851491 -2.528134 3.344958 ESP Fit Center 4712 is at 0.523798 -2.938569 3.344958 ESP Fit Center 4713 is at 0.732182 -3.299500 3.344958 ESP Fit Center 4714 is at 1.051443 -3.567392 3.344958 ESP Fit Center 4715 is at 1.443076 -3.709935 3.344958 ESP Fit Center 4716 is at 1.859843 -3.709935 3.344958 ESP Fit Center 4717 is at 2.251475 -3.567392 3.344958 ESP Fit Center 4718 is at 2.570737 -3.299500 3.344958 ESP Fit Center 4719 is at 2.779120 -2.938569 3.344958 ESP Fit Center 4720 is at 3.178810 -2.528134 3.076334 ESP Fit Center 4721 is at 0.250556 -3.136632 3.076334 ESP Fit Center 4722 is at 0.466676 -3.492027 3.076334 ESP Fit Center 4723 is at 0.770666 -3.775934 3.076334 ESP Fit Center 4724 is at 1.139981 -3.967297 3.076334 ESP Fit Center 4725 is at 1.547229 -4.051924 3.076334 ESP Fit Center 4726 is at 1.962208 -4.023539 3.076334 ESP Fit Center 4727 is at 2.354140 -3.884246 3.076334 ESP Fit Center 4728 is at 2.693957 -3.644377 3.076334 ESP Fit Center 4729 is at 2.956457 -3.321721 3.076334 ESP Fit Center 4730 is at 3.122172 -2.940208 3.076334 ESP Fit Center 4731 is at 3.447434 -2.528134 2.749015 ESP Fit Center 4732 is at -0.036205 -3.142394 2.749015 ESP Fit Center 4733 is at 0.150945 -3.515038 2.749015 ESP Fit Center 4734 is at 0.418987 -3.834479 2.749015 ESP Fit Center 4735 is at 0.753472 -4.083494 2.749015 ESP Fit Center 4736 is at 1.136368 -4.248659 2.749015 ESP Fit Center 4737 is at 1.547033 -4.321070 2.749015 ESP Fit Center 4738 is at 1.963327 -4.296824 2.749015 ESP Fit Center 4739 is at 2.362808 -4.177227 2.749015 ESP Fit Center 4740 is at 2.723941 -3.968727 2.749015 ESP Fit Center 4741 is at 3.027256 -3.682564 2.749015 ESP Fit Center 4742 is at 3.256401 -3.334166 2.749015 ESP Fit Center 4743 is at 3.399023 -2.942314 2.749015 ESP Fit Center 4744 is at -0.171594 -3.339810 2.375579 ESP Fit Center 4745 is at 0.037001 -3.701106 2.375579 ESP Fit Center 4746 is at 0.316156 -4.011139 2.375579 ESP Fit Center 4747 is at 0.653669 -4.256357 2.375579 ESP Fit Center 4748 is at 1.034791 -4.426043 2.375579 ESP Fit Center 4749 is at 1.442864 -4.512782 2.375579 ESP Fit Center 4750 is at 1.860054 -4.512782 2.375579 ESP Fit Center 4751 is at 2.268127 -4.426043 2.375579 ESP Fit Center 4752 is at 2.649249 -4.256357 2.375579 ESP Fit Center 4753 is at 2.986763 -4.011139 2.375579 ESP Fit Center 4754 is at 3.265917 -3.701106 2.375579 ESP Fit Center 4755 is at 3.474512 -3.339810 2.375579 ESP Fit Center 4756 is at 3.603431 -2.943038 2.375579 ESP Fit Center 4757 is at -0.110006 -3.705108 1.970378 ESP Fit Center 4758 is at 0.153456 -4.026137 1.970378 ESP Fit Center 4759 is at 0.474486 -4.289599 1.970378 ESP Fit Center 4760 is at 0.840746 -4.485369 1.970378 ESP Fit Center 4761 is at 1.238161 -4.605924 1.970378 ESP Fit Center 4762 is at 1.651459 -4.646630 1.970378 ESP Fit Center 4763 is at 2.064757 -4.605924 1.970378 ESP Fit Center 4764 is at 2.462173 -4.485369 1.970378 ESP Fit Center 4765 is at 2.828433 -4.289599 1.970378 ESP Fit Center 4766 is at 3.149462 -4.026137 1.970378 ESP Fit Center 4767 is at -0.046415 -3.863358 1.548983 ESP Fit Center 4768 is at 0.236960 -4.160553 1.548983 ESP Fit Center 4769 is at 0.571459 -4.398749 1.548983 ESP Fit Center 4770 is at 0.944993 -4.569336 1.548983 ESP Fit Center 4771 is at 1.344059 -4.666148 1.548983 ESP Fit Center 4772 is at 1.754236 -4.685688 1.548983 ESP Fit Center 4773 is at 2.160699 -4.627247 1.548983 ESP Fit Center 4774 is at 2.548756 -4.492939 1.548983 ESP Fit Center 4775 is at 2.904382 -4.287618 1.548983 ESP Fit Center 4776 is at 0.153456 -4.026137 1.127588 ESP Fit Center 4777 is at 0.474486 -4.289599 1.127588 ESP Fit Center 4778 is at 0.840746 -4.485369 1.127588 ESP Fit Center 4779 is at 1.238161 -4.605924 1.127588 ESP Fit Center 4780 is at 1.651459 -4.646630 1.127588 ESP Fit Center 4781 is at 2.064757 -4.605924 1.127588 ESP Fit Center 4782 is at 2.462173 -4.485369 1.127588 ESP Fit Center 4783 is at 0.316156 -4.011139 0.722387 ESP Fit Center 4784 is at 0.653669 -4.256357 0.722387 ESP Fit Center 4785 is at 1.034791 -4.426043 0.722387 ESP Fit Center 4786 is at 1.442864 -4.512782 0.722387 ESP Fit Center 4787 is at 1.860054 -4.512782 0.722387 ESP Fit Center 4788 is at 2.268127 -4.426043 0.722387 ESP Fit Center 4789 is at 1.136368 -4.248659 0.348952 ESP Fit Center 4790 is at 1.547033 -4.321070 0.348952 ESP Fit Center 4791 is at 1.963327 -4.296824 0.348952 ESP Fit Center 4792 is at 3.974720 3.540304 -1.164473 ESP Fit Center 4793 is at 3.766125 3.901601 -1.164473 ESP Fit Center 4794 is at 3.486971 4.211633 -1.164473 ESP Fit Center 4795 is at 3.149457 4.456851 -1.164473 ESP Fit Center 4796 is at 2.768335 4.626538 -1.164473 ESP Fit Center 4797 is at 2.360262 4.713276 -1.164473 ESP Fit Center 4798 is at 1.943073 4.713276 -1.164473 ESP Fit Center 4799 is at 4.229457 3.141926 -1.569674 ESP Fit Center 4800 is at 4.108903 3.539342 -1.569674 ESP Fit Center 4801 is at 3.913133 3.905602 -1.569674 ESP Fit Center 4802 is at 3.649670 4.226631 -1.569674 ESP Fit Center 4803 is at 3.328641 4.490094 -1.569674 ESP Fit Center 4804 is at 2.962381 4.685864 -1.569674 ESP Fit Center 4805 is at 2.564966 4.806418 -1.569674 ESP Fit Center 4806 is at 2.151667 4.847125 -1.569674 ESP Fit Center 4807 is at 1.738369 4.806418 -1.569674 ESP Fit Center 4808 is at 4.272633 3.137411 -1.991069 ESP Fit Center 4809 is at 4.156942 3.531419 -1.991069 ESP Fit Center 4810 is at 3.968775 3.896413 -1.991069 ESP Fit Center 4811 is at 3.714933 4.219199 -1.991069 ESP Fit Center 4812 is at 3.404590 4.488112 -1.991069 ESP Fit Center 4813 is at 3.048964 4.693433 -1.991069 ESP Fit Center 4814 is at 2.660907 4.827741 -1.991069 ESP Fit Center 4815 is at 2.254444 4.886182 -1.991069 ESP Fit Center 4816 is at 1.844267 4.866643 -1.991069 ESP Fit Center 4817 is at 1.445201 4.769830 -1.991069 ESP Fit Center 4818 is at 4.270164 2.728628 -2.412464 ESP Fit Center 4819 is at 4.229457 3.141926 -2.412464 ESP Fit Center 4820 is at 4.108903 3.539342 -2.412464 ESP Fit Center 4821 is at 3.913133 3.905602 -2.412464 ESP Fit Center 4822 is at 3.649670 4.226631 -2.412464 ESP Fit Center 4823 is at 3.328641 4.490094 -2.412464 ESP Fit Center 4824 is at 2.962381 4.685864 -2.412464 ESP Fit Center 4825 is at 2.564966 4.806418 -2.412464 ESP Fit Center 4826 is at 2.151667 4.847125 -2.412464 ESP Fit Center 4827 is at 1.738369 4.806418 -2.412464 ESP Fit Center 4828 is at 1.340954 4.685864 -2.412464 ESP Fit Center 4829 is at 0.974694 4.490094 -2.412464 ESP Fit Center 4830 is at 4.147247 2.728628 -2.817665 ESP Fit Center 4831 is at 4.103639 3.143533 -2.817665 ESP Fit Center 4832 is at 3.974720 3.540304 -2.817665 ESP Fit Center 4833 is at 3.766125 3.901601 -2.817665 ESP Fit Center 4834 is at 3.486971 4.211633 -2.817665 ESP Fit Center 4835 is at 3.149457 4.456851 -2.817665 ESP Fit Center 4836 is at 2.768335 4.626538 -2.817665 ESP Fit Center 4837 is at 2.360262 4.713276 -2.817665 ESP Fit Center 4838 is at 1.943073 4.713276 -2.817665 ESP Fit Center 4839 is at 1.534999 4.626538 -2.817665 ESP Fit Center 4840 is at 1.153878 4.456851 -2.817665 ESP Fit Center 4841 is at 0.816364 4.211633 -2.817665 ESP Fit Center 4842 is at 4.103639 2.313724 -2.817665 ESP Fit Center 4843 is at 3.947642 2.728628 -3.191100 ESP Fit Center 4844 is at 3.899231 3.142809 -3.191100 ESP Fit Center 4845 is at 3.756609 3.534660 -3.191100 ESP Fit Center 4846 is at 3.527464 3.883058 -3.191100 ESP Fit Center 4847 is at 3.224149 4.169221 -3.191100 ESP Fit Center 4848 is at 2.863017 4.377721 -3.191100 ESP Fit Center 4849 is at 2.463535 4.497318 -3.191100 ESP Fit Center 4850 is at 2.047241 4.521564 -3.191100 ESP Fit Center 4851 is at 1.636576 4.449153 -3.191100 ESP Fit Center 4852 is at 1.253680 4.283988 -3.191100 ESP Fit Center 4853 is at 0.919195 4.034973 -3.191100 ESP Fit Center 4854 is at 0.651153 3.715532 -3.191100 ESP Fit Center 4855 is at 3.899231 2.314448 -3.191100 ESP Fit Center 4856 is at 3.679018 2.728628 -3.518419 ESP Fit Center 4857 is at 3.622380 3.140703 -3.518419 ESP Fit Center 4858 is at 3.456665 3.522215 -3.518419 ESP Fit Center 4859 is at 3.194165 3.844871 -3.518419 ESP Fit Center 4860 is at 2.854348 4.084740 -3.518419 ESP Fit Center 4861 is at 2.462416 4.224033 -3.518419 ESP Fit Center 4862 is at 2.047437 4.252418 -3.518419 ESP Fit Center 4863 is at 1.640189 4.167791 -3.518419 ESP Fit Center 4864 is at 1.270874 3.976428 -3.518419 ESP Fit Center 4865 is at 0.966884 3.692521 -3.518419 ESP Fit Center 4866 is at 0.750764 3.337127 -3.518419 ESP Fit Center 4867 is at 3.456665 1.935041 -3.518419 ESP Fit Center 4868 is at 3.622380 2.316554 -3.518419 ESP Fit Center 4869 is at 3.351699 2.728628 -3.787043 ESP Fit Center 4870 is at 3.279328 3.139063 -3.787043 ESP Fit Center 4871 is at 3.070945 3.499994 -3.787043 ESP Fit Center 4872 is at 2.751683 3.767886 -3.787043 ESP Fit Center 4873 is at 2.360051 3.910429 -3.787043 ESP Fit Center 4874 is at 1.943284 3.910429 -3.787043 ESP Fit Center 4875 is at 1.551652 3.767886 -3.787043 ESP Fit Center 4876 is at 1.232390 3.499994 -3.787043 ESP Fit Center 4877 is at 1.024006 3.139063 -3.787043 ESP Fit Center 4878 is at 0.951636 2.728628 -3.787043 ESP Fit Center 4879 is at 3.070945 1.957263 -3.787043 ESP Fit Center 4880 is at 3.279328 2.318193 -3.787043 ESP Fit Center 4881 is at 2.978264 2.728628 -3.986649 ESP Fit Center 4882 is at 2.867521 3.141926 -3.986649 ESP Fit Center 4883 is at 2.564966 3.444482 -3.986649 ESP Fit Center 4884 is at 2.151667 3.555225 -3.986649 ESP Fit Center 4885 is at 1.738369 3.444482 -3.986649 ESP Fit Center 4886 is at 1.435814 3.141926 -3.986649 ESP Fit Center 4887 is at 1.325071 2.728628 -3.986649 ESP Fit Center 4888 is at 1.435814 2.315330 -3.986649 ESP Fit Center 4889 is at 2.151667 1.902032 -3.986649 ESP Fit Center 4890 is at 2.564966 2.012775 -3.986649 ESP Fit Center 4891 is at 2.867521 2.315330 -3.986649 ESP Fit Center 4892 is at 2.573062 2.728628 -4.109565 ESP Fit Center 4893 is at 2.362365 3.093567 -4.109565 ESP Fit Center 4894 is at 1.940970 3.093567 -4.109565 ESP Fit Center 4895 is at 1.730272 2.728628 -4.109565 ESP Fit Center 4896 is at 1.940970 2.363689 -4.109565 ESP Fit Center 4897 is at 2.362365 2.363689 -4.109565 ESP Fit Center 4898 is at 2.151667 2.728628 -4.151069 ESP Fit Center 4899 is at 5.698688 -1.756940 -2.125961 ESP Fit Center 4900 is at 5.655080 -1.342035 -2.125961 ESP Fit Center 4901 is at 1.880055 -2.568615 -2.125961 ESP Fit Center 4902 is at 2.088650 -2.929912 -2.125961 ESP Fit Center 4903 is at 2.367804 -3.239945 -2.125961 ESP Fit Center 4904 is at 2.705318 -3.485163 -2.125961 ESP Fit Center 4905 is at 3.086440 -3.654849 -2.125961 ESP Fit Center 4906 is at 3.494513 -3.741588 -2.125961 ESP Fit Center 4907 is at 3.911703 -3.741588 -2.125961 ESP Fit Center 4908 is at 4.319776 -3.654849 -2.125961 ESP Fit Center 4909 is at 4.700898 -3.485163 -2.125961 ESP Fit Center 4910 is at 5.038412 -3.239945 -2.125961 ESP Fit Center 4911 is at 5.317566 -2.929912 -2.125961 ESP Fit Center 4912 is at 5.526161 -2.568615 -2.125961 ESP Fit Center 4913 is at 5.655080 -2.171844 -2.125961 ESP Fit Center 4914 is at 5.499082 -1.756940 -2.499397 ESP Fit Center 4915 is at 5.450672 -1.342760 -2.499397 ESP Fit Center 4916 is at 5.308049 -0.950908 -2.499397 ESP Fit Center 4917 is at 5.078904 -0.602510 -2.499397 ESP Fit Center 4918 is at 4.775590 -0.316347 -2.499397 ESP Fit Center 4919 is at 1.919277 -1.548440 -2.499397 ESP Fit Center 4920 is at 1.919277 -1.965440 -2.499397 ESP Fit Center 4921 is at 2.015444 -2.371199 -2.499397 ESP Fit Center 4922 is at 2.202593 -2.743844 -2.499397 ESP Fit Center 4923 is at 2.470636 -3.063284 -2.499397 ESP Fit Center 4924 is at 2.805121 -3.312299 -2.499397 ESP Fit Center 4925 is at 3.188017 -3.477464 -2.499397 ESP Fit Center 4926 is at 3.598681 -3.549876 -2.499397 ESP Fit Center 4927 is at 4.014976 -3.525629 -2.499397 ESP Fit Center 4928 is at 4.414457 -3.406032 -2.499397 ESP Fit Center 4929 is at 4.775590 -3.197532 -2.499397 ESP Fit Center 4930 is at 5.078904 -2.911370 -2.499397 ESP Fit Center 4931 is at 5.308049 -2.562972 -2.499397 ESP Fit Center 4932 is at 5.450672 -2.171120 -2.499397 ESP Fit Center 4933 is at 5.230459 -1.756940 -2.826716 ESP Fit Center 4934 is at 5.173820 -1.344866 -2.826716 ESP Fit Center 4935 is at 5.008106 -0.963353 -2.826716 ESP Fit Center 4936 is at 4.745606 -0.640697 -2.826716 ESP Fit Center 4937 is at 4.405789 -0.400828 -2.826716 ESP Fit Center 4938 is at 2.302205 -1.148442 -2.826716 ESP Fit Center 4939 is at 2.189983 -1.548966 -2.826716 ESP Fit Center 4940 is at 2.189983 -1.964914 -2.826716 ESP Fit Center 4941 is at 2.302205 -2.365438 -2.826716 ESP Fit Center 4942 is at 2.518325 -2.720832 -2.826716 ESP Fit Center 4943 is at 2.822315 -3.004739 -2.826716 ESP Fit Center 4944 is at 3.191629 -3.196103 -2.826716 ESP Fit Center 4945 is at 3.598878 -3.280730 -2.826716 ESP Fit Center 4946 is at 4.013857 -3.252345 -2.826716 ESP Fit Center 4947 is at 4.405789 -3.113052 -2.826716 ESP Fit Center 4948 is at 4.745606 -2.873183 -2.826716 ESP Fit Center 4949 is at 5.008106 -2.550527 -2.826716 ESP Fit Center 4950 is at 5.173820 -2.169014 -2.826716 ESP Fit Center 4951 is at 4.903140 -1.756940 -3.095339 ESP Fit Center 4952 is at 4.830769 -1.346505 -3.095339 ESP Fit Center 4953 is at 4.622386 -0.985574 -3.095339 ESP Fit Center 4954 is at 4.303124 -0.717682 -3.095339 ESP Fit Center 4955 is at 3.911491 -0.575139 -3.095339 ESP Fit Center 4956 is at 2.783830 -0.985574 -3.095339 ESP Fit Center 4957 is at 2.575447 -1.346505 -3.095339 ESP Fit Center 4958 is at 2.503076 -1.756940 -3.095339 ESP Fit Center 4959 is at 2.575447 -2.167375 -3.095339 ESP Fit Center 4960 is at 2.783830 -2.528305 -3.095339 ESP Fit Center 4961 is at 3.103092 -2.796198 -3.095339 ESP Fit Center 4962 is at 3.494725 -2.938740 -3.095339 ESP Fit Center 4963 is at 3.911491 -2.938740 -3.095339 ESP Fit Center 4964 is at 4.303124 -2.796198 -3.095339 ESP Fit Center 4965 is at 4.622386 -2.528305 -3.095339 ESP Fit Center 4966 is at 4.830769 -2.167375 -3.095339 ESP Fit Center 4967 is at 4.529704 -1.756940 -3.294945 ESP Fit Center 4968 is at 4.418961 -1.343642 -3.294945 ESP Fit Center 4969 is at 4.116406 -1.041086 -3.294945 ESP Fit Center 4970 is at 3.703108 -0.930344 -3.294945 ESP Fit Center 4971 is at 3.289810 -1.041086 -3.294945 ESP Fit Center 4972 is at 2.987255 -1.343642 -3.294945 ESP Fit Center 4973 is at 2.876512 -1.756940 -3.294945 ESP Fit Center 4974 is at 2.987255 -2.170238 -3.294945 ESP Fit Center 4975 is at 3.289810 -2.472793 -3.294945 ESP Fit Center 4976 is at 3.703108 -2.583536 -3.294945 ESP Fit Center 4977 is at 4.116406 -2.472793 -3.294945 ESP Fit Center 4978 is at 4.418961 -2.170238 -3.294945 ESP Fit Center 4979 is at 4.124503 -1.756940 -3.417861 ESP Fit Center 4980 is at 3.913806 -1.392001 -3.417861 ESP Fit Center 4981 is at 3.492410 -1.392001 -3.417861 ESP Fit Center 4982 is at 3.281713 -1.756940 -3.417861 ESP Fit Center 4983 is at 3.492410 -2.121879 -3.417861 ESP Fit Center 4984 is at 3.913806 -2.121879 -3.417861 ESP Fit Center 4985 is at 3.703108 -1.756940 -3.459365 ESP Fit Center 4986 is at 5.053808 1.451630 1.245829 ESP Fit Center 4987 is at 4.638829 1.480015 1.245829 ESP Fit Center 4988 is at 4.231580 1.395388 1.245829 ESP Fit Center 4989 is at 5.815541 1.396818 0.918510 ESP Fit Center 4990 is at 5.454408 1.605318 0.918510 ESP Fit Center 4991 is at 5.054927 1.724915 0.918510 ESP Fit Center 4992 is at 4.638632 1.749161 0.918510 ESP Fit Center 4993 is at 4.227968 1.676750 0.918510 ESP Fit Center 4994 is at 6.357517 1.129198 0.545074 ESP Fit Center 4995 is at 6.078363 1.439230 0.545074 ESP Fit Center 4996 is at 5.740849 1.684448 0.545074 ESP Fit Center 4997 is at 5.359727 1.854135 0.545074 ESP Fit Center 4998 is at 4.951654 1.940873 0.545074 ESP Fit Center 4999 is at 4.534464 1.940873 0.545074 ESP Fit Center 5000 is at 6.700294 0.766939 0.139873 ESP Fit Center 5001 is at 6.504524 1.133199 0.139873 ESP Fit Center 5002 is at 6.241062 1.454228 0.139873 ESP Fit Center 5003 is at 5.920032 1.717691 0.139873 ESP Fit Center 5004 is at 5.553772 1.913461 0.139873 ESP Fit Center 5005 is at 5.156357 2.034015 0.139873 ESP Fit Center 5006 is at 4.743059 2.074722 0.139873 ESP Fit Center 5007 is at 6.748334 0.759016 -0.281522 ESP Fit Center 5008 is at 6.560167 1.124010 -0.281522 ESP Fit Center 5009 is at 6.306325 1.446796 -0.281522 ESP Fit Center 5010 is at 5.995982 1.715709 -0.281522 ESP Fit Center 5011 is at 5.640355 1.921030 -0.281522 ESP Fit Center 5012 is at 5.252298 2.055338 -0.281522 ESP Fit Center 5013 is at 4.845836 2.113779 -0.281522 ESP Fit Center 5014 is at 6.820849 0.369523 -0.702917 ESP Fit Center 5015 is at 6.700294 0.766939 -0.702917 ESP Fit Center 5016 is at 6.504524 1.133199 -0.702917 ESP Fit Center 5017 is at 6.241062 1.454228 -0.702917 ESP Fit Center 5018 is at 5.920032 1.717691 -0.702917 ESP Fit Center 5019 is at 5.553772 1.913461 -0.702917 ESP Fit Center 5020 is at 5.156357 2.034015 -0.702917 ESP Fit Center 5021 is at 6.695031 0.371130 -1.108118 ESP Fit Center 5022 is at 6.566112 0.767901 -1.108118 ESP Fit Center 5023 is at 6.357517 1.129198 -1.108118 ESP Fit Center 5024 is at 6.078363 1.439230 -1.108118 ESP Fit Center 5025 is at 5.740849 1.684448 -1.108118 ESP Fit Center 5026 is at 5.359727 1.854135 -1.108118 ESP Fit Center 5027 is at 6.539033 -0.043775 -1.481554 ESP Fit Center 5028 is at 6.490623 0.370406 -1.481554 ESP Fit Center 5029 is at 6.348000 0.762257 -1.481554 ESP Fit Center 5030 is at 6.118855 1.110655 -1.481554 ESP Fit Center 5031 is at 5.815541 1.396818 -1.481554 ESP Fit Center 5032 is at 5.454408 1.605318 -1.481554 ESP Fit Center 5033 is at 6.270410 -0.043775 -1.808873 ESP Fit Center 5034 is at 6.213771 0.368300 -1.808873 ESP Fit Center 5035 is at 6.048057 0.749812 -1.808873 ESP Fit Center 5036 is at 5.785557 1.072468 -1.808873 ESP Fit Center 5037 is at 5.445740 1.312337 -1.808873 ESP Fit Center 5038 is at 5.943091 -0.043775 -2.077496 ESP Fit Center 5039 is at 5.870720 0.366660 -2.077496 ESP Fit Center 5040 is at 5.662337 0.727591 -2.077496 ESP Fit Center 5041 is at 5.343075 0.995483 -2.077496 ESP Fit Center 5042 is at 5.870720 -0.454210 -2.077496 ESP Fit Center 5043 is at 5.569655 -0.043775 -2.277102 ESP Fit Center 5044 is at 5.458912 0.369523 -2.277102 ESP Fit Center 5045 is at 5.156357 0.672079 -2.277102 ESP Fit Center 5046 is at 5.458912 -0.457073 -2.277102 ESP Fit Center 5047 is at 5.164454 -0.043775 -2.400018 ESP Fit Center 5048 is at 4.953757 0.321164 -2.400018 ESP Fit Center 5049 is at 4.743059 -0.043775 -2.441522 ESP Fit Center 5050 is at -4.524164 2.107054 2.865891 ESP Fit Center 5051 is at -4.425977 2.506089 2.543723 ESP Fit Center 5052 is at -4.764247 2.265209 2.543723 ESP Fit Center 5053 is at -5.050816 1.964663 2.543723 ESP Fit Center 5054 is at -2.818825 -1.508382 2.543723 ESP Fit Center 5055 is at -4.156608 2.875025 2.182477 ESP Fit Center 5056 is at -4.536663 2.697803 2.182477 ESP Fit Center 5057 is at -4.880170 2.457277 2.182477 ESP Fit Center 5058 is at -5.176691 2.160756 2.182477 ESP Fit Center 5059 is at -5.417217 1.817249 2.182477 ESP Fit Center 5060 is at -5.762523 1.448171 1.791049 ESP Fit Center 5061 is at -5.967730 1.031563 1.379076 ESP Fit Center 5062 is at -6.025882 0.821073 0.956703 ESP Fit Center 5063 is at -1.621400 -2.319724 -1.326818 ESP Fit Center 5064 is at -1.324879 -2.023202 -1.326818 ESP Fit Center 5065 is at -1.084353 -1.679696 -1.326818 ESP Fit Center 5066 is at -3.882195 1.587372 -1.688064 ESP Fit Center 5067 is at -1.586880 -1.984208 -1.688064 ESP Fit Center 5068 is at -6.220845 0.343947 0.978646 ESP Fit Center 5069 is at -3.988854 -3.129099 0.978646 ESP Fit Center 5070 is at -6.050198 0.836560 0.617400 ESP Fit Center 5071 is at -6.346720 0.540039 0.617400 ESP Fit Center 5072 is at -6.587246 0.196532 0.617400 ESP Fit Center 5073 is at -6.932552 -0.172546 0.225972 ESP Fit Center 5074 is at -7.137759 -0.589154 -0.186001 ESP Fit Center 5075 is at -7.195911 -0.799643 -0.608374 ESP Fit Center 5076 is at -7.195911 -1.213009 -0.608374 ESP Fit Center 5077 is at -7.132811 -1.621531 -0.608374 ESP Fit Center 5078 is at -7.008090 -2.015633 -0.608374 ESP Fit Center 5079 is at -7.170592 -1.006326 -1.030747 ESP Fit Center 5080 is at -7.137759 -1.423499 -1.030747 ESP Fit Center 5081 is at -7.040071 -1.830400 -1.030747 ESP Fit Center 5082 is at -6.879932 -2.217010 -1.030747 ESP Fit Center 5083 is at -7.071686 -1.006326 -1.442720 ESP Fit Center 5084 is at -7.036663 -1.428981 -1.442720 ESP Fit Center 5085 is at -6.932552 -1.840107 -1.442720 ESP Fit Center 5086 is at -6.873002 -1.424075 -1.834148 ESP Fit Center 5087 is at -3.710323 0.368073 -2.792720 ESP Fit Center 5088 is at -5.952949 -3.341356 -0.241206 ESP Fit Center 5089 is at -5.643563 -3.635449 -0.241206 ESP Fit Center 5090 is at -6.314315 -3.182055 -0.607243 ESP Fit Center 5091 is at -6.057675 -3.521902 -0.607243 ESP Fit Center 5092 is at -5.742957 -3.808805 -0.607243 ESP Fit Center 5093 is at -6.647792 -2.802698 -1.000892 ESP Fit Center 5094 is at -6.467832 -3.188626 -1.000892 ESP Fit Center 5095 is at -6.223589 -3.537440 -1.000892 ESP Fit Center 5096 is at -5.922486 -3.838543 -1.000892 ESP Fit Center 5097 is at -5.573672 -4.082785 -1.000892 ESP Fit Center 5098 is at -6.854574 -2.180162 -1.411416 ESP Fit Center 5099 is at -6.782586 -2.599997 -1.411416 ESP Fit Center 5100 is at -6.640681 -3.001627 -1.411416 ESP Fit Center 5101 is at -6.432941 -3.373498 -1.411416 ESP Fit Center 5102 is at -6.165343 -3.704912 -1.411416 ESP Fit Center 5103 is at -5.845585 -3.986334 -1.411416 ESP Fit Center 5104 is at -5.482866 -4.209669 -1.411416 ESP Fit Center 5105 is at -6.854574 -1.754200 -1.827616 ESP Fit Center 5106 is at -6.854574 -2.180162 -1.827616 ESP Fit Center 5107 is at -6.782586 -2.599997 -1.827616 ESP Fit Center 5108 is at -6.640681 -3.001627 -1.827616 ESP Fit Center 5109 is at -6.432941 -3.373498 -1.827616 ESP Fit Center 5110 is at -6.165343 -3.704912 -1.827616 ESP Fit Center 5111 is at -5.845585 -3.986334 -1.827616 ESP Fit Center 5112 is at -5.482866 -4.209669 -1.827616 ESP Fit Center 5113 is at -1.909339 -1.967181 -2.238139 ESP Fit Center 5114 is at -6.758004 -1.542978 -2.238139 ESP Fit Center 5115 is at -6.795117 -1.967181 -2.238139 ESP Fit Center 5116 is at -6.758004 -2.391385 -2.238139 ESP Fit Center 5117 is at -6.647792 -2.802698 -2.238139 ESP Fit Center 5118 is at -6.467832 -3.188626 -2.238139 ESP Fit Center 5119 is at -6.223589 -3.537440 -2.238139 ESP Fit Center 5120 is at -5.922486 -3.838543 -2.238139 ESP Fit Center 5121 is at -5.573672 -4.082785 -2.238139 ESP Fit Center 5122 is at -5.187745 -4.262746 -2.238139 ESP Fit Center 5123 is at -1.946452 -2.391385 -2.238139 ESP Fit Center 5124 is at -2.044479 -1.967181 -2.631788 ESP Fit Center 5125 is at -2.083773 -1.543134 -2.631788 ESP Fit Center 5126 is at -6.504140 -1.133526 -2.631788 ESP Fit Center 5127 is at -6.620683 -1.543134 -2.631788 ESP Fit Center 5128 is at -6.659977 -1.967181 -2.631788 ESP Fit Center 5129 is at -6.620683 -2.391229 -2.631788 ESP Fit Center 5130 is at -6.504140 -2.800836 -2.631788 ESP Fit Center 5131 is at -6.314315 -3.182055 -2.631788 ESP Fit Center 5132 is at -6.057675 -3.521902 -2.631788 ESP Fit Center 5133 is at -5.742957 -3.808805 -2.631788 ESP Fit Center 5134 is at -5.380880 -4.032993 -2.631788 ESP Fit Center 5135 is at -4.983773 -4.186833 -2.631788 ESP Fit Center 5136 is at -4.565160 -4.265086 -2.631788 ESP Fit Center 5137 is at -2.200316 -2.800836 -2.631788 ESP Fit Center 5138 is at -2.083773 -2.391229 -2.631788 ESP Fit Center 5139 is at -2.242568 -1.967181 -2.997825 ESP Fit Center 5140 is at -2.285753 -1.542510 -2.997825 ESP Fit Center 5141 is at -2.413540 -1.135225 -2.997825 ESP Fit Center 5142 is at -3.619532 0.011156 -2.997825 ESP Fit Center 5143 is at -5.952949 -0.593007 -2.997825 ESP Fit Center 5144 is at -6.196802 -0.943359 -2.997825 ESP Fit Center 5145 is at -6.365137 -1.335627 -2.997825 ESP Fit Center 5146 is at -6.451063 -1.753751 -2.997825 ESP Fit Center 5147 is at -6.451063 -2.180612 -2.997825 ESP Fit Center 5148 is at -6.365137 -2.598736 -2.997825 ESP Fit Center 5149 is at -6.196802 -2.991003 -2.997825 ESP Fit Center 5150 is at -5.952949 -3.341356 -2.997825 ESP Fit Center 5151 is at -5.643563 -3.635449 -2.997825 ESP Fit Center 5152 is at -5.281310 -3.861243 -2.997825 ESP Fit Center 5153 is at -4.881019 -4.009494 -2.997825 ESP Fit Center 5154 is at -4.459080 -4.074133 -2.997825 ESP Fit Center 5155 is at -4.032767 -4.052513 -2.997825 ESP Fit Center 5156 is at -2.620697 -3.172363 -2.997825 ESP Fit Center 5157 is at -2.413540 -2.799138 -2.997825 ESP Fit Center 5158 is at -2.285753 -2.391853 -2.997825 ESP Fit Center 5159 is at -2.498204 -1.967181 -3.326265 ESP Fit Center 5160 is at -2.548179 -1.539614 -3.326265 ESP Fit Center 5161 is at -2.695411 -1.135097 -3.326265 ESP Fit Center 5162 is at -2.931963 -0.775438 -3.326265 ESP Fit Center 5163 is at -3.245081 -0.480026 -3.326265 ESP Fit Center 5164 is at -3.617886 -0.264786 -3.326265 ESP Fit Center 5165 is at -4.030280 -0.141324 -3.326265 ESP Fit Center 5166 is at -4.460030 -0.116294 -3.326265 ESP Fit Center 5167 is at -4.883968 -0.191046 -3.326265 ESP Fit Center 5168 is at -5.279240 -0.361549 -3.326265 ESP Fit Center 5169 is at -5.624537 -0.618613 -3.326265 ESP Fit Center 5170 is at -5.901243 -0.948378 -3.326265 ESP Fit Center 5171 is at -6.094441 -1.333068 -3.326265 ESP Fit Center 5172 is at -6.193716 -1.751942 -3.326265 ESP Fit Center 5173 is at -6.193716 -2.182420 -3.326265 ESP Fit Center 5174 is at -6.094441 -2.601295 -3.326265 ESP Fit Center 5175 is at -5.901243 -2.985984 -3.326265 ESP Fit Center 5176 is at -5.624537 -3.315750 -3.326265 ESP Fit Center 5177 is at -5.279240 -3.572813 -3.326265 ESP Fit Center 5178 is at -4.883968 -3.743317 -3.326265 ESP Fit Center 5179 is at -4.460030 -3.818069 -3.326265 ESP Fit Center 5180 is at -4.030280 -3.793039 -3.326265 ESP Fit Center 5181 is at -3.617886 -3.669576 -3.326265 ESP Fit Center 5182 is at -3.245081 -3.454337 -3.326265 ESP Fit Center 5183 is at -2.931963 -3.158925 -3.326265 ESP Fit Center 5184 is at -2.695411 -2.799266 -3.326265 ESP Fit Center 5185 is at -2.548179 -2.394749 -3.326265 ESP Fit Center 5186 is at -2.804412 -1.967181 -3.608150 ESP Fit Center 5187 is at -2.861809 -1.549586 -3.608150 ESP Fit Center 5188 is at -3.029744 -1.162961 -3.608150 ESP Fit Center 5189 is at -3.295761 -0.835982 -3.608150 ESP Fit Center 5190 is at -3.640132 -0.592898 -3.608150 ESP Fit Center 5191 is at -4.037315 -0.451739 -3.608150 ESP Fit Center 5192 is at -4.457855 -0.422974 -3.608150 ESP Fit Center 5193 is at -4.870560 -0.508735 -3.608150 ESP Fit Center 5194 is at -5.244823 -0.702662 -3.608150 ESP Fit Center 5195 is at -5.552886 -0.990373 -3.608150 ESP Fit Center 5196 is at -5.771902 -1.350530 -3.608150 ESP Fit Center 5197 is at -5.885628 -1.756420 -3.608150 ESP Fit Center 5198 is at -5.885628 -2.177942 -3.608150 ESP Fit Center 5199 is at -5.771902 -2.583833 -3.608150 ESP Fit Center 5200 is at -5.552886 -2.943989 -3.608150 ESP Fit Center 5201 is at -5.244823 -3.231700 -3.608150 ESP Fit Center 5202 is at -4.870560 -3.425628 -3.608150 ESP Fit Center 5203 is at -4.457855 -3.511389 -3.608150 ESP Fit Center 5204 is at -4.037315 -3.482623 -3.608150 ESP Fit Center 5205 is at -3.640132 -3.341464 -3.608150 ESP Fit Center 5206 is at -3.295761 -3.098381 -3.608150 ESP Fit Center 5207 is at -3.029744 -2.771402 -3.608150 ESP Fit Center 5208 is at -2.861809 -2.384777 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Center 5410 is at -4.812065 1.485450 3.312304 ESP Fit Center 5411 is at -5.116055 1.201544 3.312304 ESP Fit Center 5412 is at -5.332175 0.846149 3.312304 ESP Fit Center 5413 is at -5.444397 0.445625 3.312304 ESP Fit Center 5414 is at -5.444397 0.029677 3.312304 ESP Fit Center 5415 is at -5.332175 -0.370847 3.312304 ESP Fit Center 5416 is at -5.116055 -0.726242 3.312304 ESP Fit Center 5417 is at -4.812065 -1.010149 3.312304 ESP Fit Center 5418 is at -4.442751 -1.201512 3.312304 ESP Fit Center 5419 is at -4.035502 -1.286139 3.312304 ESP Fit Center 5420 is at -3.620523 -1.257754 3.312304 ESP Fit Center 5421 is at -3.228591 -1.118461 3.312304 ESP Fit Center 5422 is at -2.888774 -0.878592 3.312304 ESP Fit Center 5423 is at -4.829259 1.793010 2.984985 ESP Fit Center 5424 is at -5.163744 1.543995 2.984985 ESP Fit Center 5425 is at -5.431787 1.224555 2.984985 ESP Fit Center 5426 is at -5.618936 0.851910 2.984985 ESP Fit Center 5427 is at -5.715103 0.446151 2.984985 ESP Fit Center 5428 is at 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1.784953 ESP Fit Center 5465 is at -6.081491 0.032330 1.784953 ESP Fit Center 5466 is at -6.009062 0.650949 1.363558 ESP Fit Center 5467 is at -6.049768 0.237651 1.363558 ESP Fit Center 5468 is at -4.399219 2.891691 2.064224 ESP Fit Center 5469 is at -4.768534 2.700328 2.064224 ESP Fit Center 5470 is at -5.072524 2.416421 2.064224 ESP Fit Center 5471 is at -3.992167 3.245465 1.736905 ESP Fit Center 5472 is at -4.402832 3.173053 1.736905 ESP Fit Center 5473 is at -4.785728 3.007888 1.736905 ESP Fit Center 5474 is at -5.120213 2.758873 1.736905 ESP Fit Center 5475 is at -5.388255 2.439433 1.736905 ESP Fit Center 5476 is at -5.575404 2.066788 1.736905 ESP Fit Center 5477 is at -3.679146 3.437176 1.363469 ESP Fit Center 5478 is at -4.096336 3.437176 1.363469 ESP Fit Center 5479 is at -4.504409 3.350438 1.363469 ESP Fit Center 5480 is at -4.885531 3.180751 1.363469 ESP Fit Center 5481 is at -5.223044 2.935533 1.363469 ESP Fit Center 5482 is at -5.502199 2.625501 1.363469 ESP Fit Center 5483 is at -5.710793 2.264204 1.363469 ESP Fit Center 5484 is at -5.839712 1.867433 1.363469 ESP Fit Center 5485 is at -5.883320 1.452529 1.363469 ESP Fit Center 5486 is at -3.474443 3.530319 0.958268 ESP Fit Center 5487 is at -3.887741 3.571025 0.958268 ESP Fit Center 5488 is at -4.301039 3.530319 0.958268 ESP Fit Center 5489 is at -4.698454 3.409764 0.958268 ESP Fit Center 5490 is at -5.064714 3.213994 0.958268 ESP Fit Center 5491 is at -5.385744 2.950532 0.958268 ESP Fit Center 5492 is at -5.649206 2.629502 0.958268 ESP Fit Center 5493 is at -5.844976 2.263242 0.958268 ESP Fit Center 5494 is at -5.965531 1.865827 0.958268 ESP Fit Center 5495 is at -6.006237 1.452529 0.958268 ESP Fit Center 5496 is at -3.784964 3.610082 0.536873 ESP Fit Center 5497 is at -4.195141 3.590543 0.536873 ESP Fit Center 5498 is at -4.594207 3.493730 0.536873 ESP Fit Center 5499 is at -4.967741 3.323144 0.536873 ESP Fit Center 5500 is at -5.302240 3.084948 0.536873 ESP Fit Center 5501 is at -5.585615 2.787752 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ESP Fit Center 5701 is at -6.423948 0.073713 1.044458 ESP Fit Center 5702 is at -6.703102 -0.236319 1.044458 ESP Fit Center 5703 is at -6.911697 -0.597616 1.044458 ESP Fit Center 5704 is at -7.040616 -0.994387 1.044458 ESP Fit Center 5705 is at -7.084224 -1.409291 1.044458 ESP Fit Center 5706 is at -7.040616 -1.824196 1.044458 ESP Fit Center 5707 is at -6.911697 -2.220967 1.044458 ESP Fit Center 5708 is at -6.703102 -2.582264 1.044458 ESP Fit Center 5709 is at -6.423948 -2.892296 1.044458 ESP Fit Center 5710 is at -6.086434 -3.137514 1.044458 ESP Fit Center 5711 is at -5.705312 -3.307201 1.044458 ESP Fit Center 5712 is at -5.297239 -3.393939 1.044458 ESP Fit Center 5713 is at -4.880049 -3.393939 1.044458 ESP Fit Center 5714 is at -4.471976 -3.307201 1.044458 ESP Fit Center 5715 is at -4.090854 -3.137514 1.044458 ESP Fit Center 5716 is at -6.850110 -0.232318 0.639256 ESP Fit Center 5717 is at -7.045880 -0.598578 0.639256 ESP Fit Center 5718 is at -7.166434 -0.995993 0.639256 ESP Fit Center 5719 is at -7.207141 -1.409291 0.639256 ESP Fit Center 5720 is at -7.166434 -1.822590 0.639256 ESP Fit Center 5721 is at -7.045880 -2.220005 0.639256 ESP Fit Center 5722 is at -6.850110 -2.586265 0.639256 ESP Fit Center 5723 is at -6.586647 -2.907294 0.639256 ESP Fit Center 5724 is at -6.265618 -3.170757 0.639256 ESP Fit Center 5725 is at -5.899358 -3.366527 0.639256 ESP Fit Center 5726 is at -5.501942 -3.487081 0.639256 ESP Fit Center 5727 is at -5.088644 -3.527788 0.639256 ESP Fit Center 5728 is at -4.675346 -3.487081 0.639256 ESP Fit Center 5729 is at -7.008529 -0.419522 0.217861 ESP Fit Center 5730 is at -7.161149 -0.800749 0.217861 ESP Fit Center 5731 is at -7.238864 -1.203970 0.217861 ESP Fit Center 5732 is at -7.238864 -1.614612 0.217861 ESP Fit Center 5733 is at -7.161149 -2.017834 0.217861 ESP Fit Center 5734 is at -7.008529 -2.399061 0.217861 ESP Fit Center 5735 is at -6.786519 -2.744515 0.217861 ESP Fit Center 5736 is at -6.503144 -3.041711 0.217861 ESP Fit Center 5737 is at -6.168644 -3.279906 0.217861 ESP Fit Center 5738 is at -5.795111 -3.450493 0.217861 ESP Fit Center 5739 is at -5.396044 -3.547306 0.217861 ESP Fit Center 5740 is at -7.207141 -1.409291 -0.203534 ESP Fit Center 5741 is at -7.166434 -1.822590 -0.203534 ESP Fit Center 5742 is at -7.045880 -2.220005 -0.203534 ESP Fit Center 5743 is at -6.850110 -2.586265 -0.203534 ESP Fit Center 5744 is at -6.586647 -2.907294 -0.203534 ESP Fit Center 5745 is at -6.265618 -3.170757 -0.203534 ESP Fit Center 5746 is at -5.899358 -3.366527 -0.203534 ESP Fit Center 5747 is at -6.703102 -2.582264 -0.608735 ESP Fit Center 5748 is at -6.267330 0.760032 0.478507 ESP Fit Center 5749 is at -6.315019 1.102484 0.151189 ESP Fit Center 5750 is at -6.583062 0.783044 0.151189 ESP Fit Center 5751 is at -6.770211 0.410399 0.151189 ESP Fit Center 5752 is at -6.080337 1.524363 -0.222247 ESP Fit Center 5753 is at -6.417850 1.279145 -0.222247 ESP Fit Center 5754 is at -6.697005 0.969112 -0.222247 ESP Fit Center 5755 is at -6.905600 0.607815 -0.222247 ESP Fit Center 5756 is at -7.034519 0.211044 -0.222247 ESP Fit Center 5757 is at -7.078127 -0.203860 -0.222247 ESP Fit Center 5758 is at -5.893260 1.753375 -0.627448 ESP Fit Center 5759 is at -6.259520 1.557605 -0.627448 ESP Fit Center 5760 is at -6.580550 1.294143 -0.627448 ESP Fit Center 5761 is at -6.844012 0.973113 -0.627448 ESP Fit Center 5762 is at -7.039782 0.606853 -0.627448 ESP Fit Center 5763 is at -7.160337 0.209438 -0.627448 ESP Fit Center 5764 is at -7.201043 -0.203860 -0.627448 ESP Fit Center 5765 is at -5.389947 1.934154 -1.048843 ESP Fit Center 5766 is at -5.789014 1.837342 -1.048843 ESP Fit Center 5767 is at -6.162547 1.666755 -1.048843 ESP Fit Center 5768 is at -6.497046 1.428559 -1.048843 ESP Fit Center 5769 is at -6.780422 1.131363 -1.048843 ESP Fit Center 5770 is at -7.002431 0.785909 -1.048843 ESP Fit Center 5771 is at -7.155052 0.404682 -1.048843 ESP Fit Center 5772 is at -7.232766 0.001461 -1.048843 ESP Fit Center 5773 is at 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-6.417850 1.279145 -1.875439 ESP Fit Center 5792 is at -6.697005 0.969112 -1.875439 ESP Fit Center 5793 is at -6.905600 0.607815 -1.875439 ESP Fit Center 5794 is at -7.034519 0.211044 -1.875439 ESP Fit Center 5795 is at -7.078127 -0.203860 -1.875439 ESP Fit Center 5796 is at -7.034519 -0.618764 -1.875439 ESP Fit Center 5797 is at -6.905600 -1.015536 -1.875439 ESP Fit Center 5798 is at -4.010065 1.236733 -2.248875 ESP Fit Center 5799 is at -4.371198 1.445232 -2.248875 ESP Fit Center 5800 is at -4.770679 1.564829 -2.248875 ESP Fit Center 5801 is at -5.186974 1.589076 -2.248875 ESP Fit Center 5802 is at -5.597638 1.516665 -2.248875 ESP Fit Center 5803 is at -5.980534 1.351499 -2.248875 ESP Fit Center 5804 is at -6.315019 1.102484 -2.248875 ESP Fit Center 5805 is at -6.583062 0.783044 -2.248875 ESP Fit Center 5806 is at -6.770211 0.410399 -2.248875 ESP Fit Center 5807 is at -6.866378 0.004640 -2.248875 ESP Fit Center 5808 is at -6.866378 -0.412360 -2.248875 ESP Fit Center 5809 is at 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-6.210208 0.206575 -2.844818 ESP Fit Center 5828 is at -6.282579 -0.203860 -2.844818 ESP Fit Center 5829 is at -6.210208 -0.614295 -2.844818 ESP Fit Center 5830 is at -4.366694 0.209438 -3.044423 ESP Fit Center 5831 is at -4.669249 0.511993 -3.044423 ESP Fit Center 5832 is at -5.082547 0.622736 -3.044423 ESP Fit Center 5833 is at -5.495845 0.511993 -3.044423 ESP Fit Center 5834 is at -5.798400 0.209438 -3.044423 ESP Fit Center 5835 is at -5.909143 -0.203860 -3.044423 ESP Fit Center 5836 is at -4.871849 0.161079 -3.167339 ESP Fit Center 5837 is at -5.293244 0.161079 -3.167339 ESP Fit Center 5838 is at -5.503942 -0.203860 -3.167339 ESP Fit Center 5839 is at -4.304775 -3.433863 0.723978 ESP Fit Center 5840 is at -3.891477 -3.544606 0.723978 ESP Fit Center 5841 is at -3.478179 -3.433863 0.723978 ESP Fit Center 5842 is at -4.491493 -3.757268 0.524373 ESP Fit Center 5843 is at -4.099860 -3.899811 0.524373 ESP Fit Center 5844 is at -3.683093 -3.899811 0.524373 ESP Fit Center 5845 is at -3.291461 -3.757268 0.524373 ESP Fit Center 5846 is at -2.972199 -3.489376 0.524373 ESP Fit Center 5847 is at -5.076260 -3.681903 0.255749 ESP Fit Center 5848 is at -4.772270 -3.965810 0.255749 ESP Fit Center 5849 is at -4.402955 -4.157173 0.255749 ESP Fit Center 5850 is at -3.995707 -4.241800 0.255749 ESP Fit Center 5851 is at -3.580728 -4.213415 0.255749 ESP Fit Center 5852 is at -3.188796 -4.074122 0.255749 ESP Fit Center 5853 is at -2.848979 -3.834253 0.255749 ESP Fit Center 5854 is at -2.586479 -3.511597 0.255749 ESP Fit Center 5855 is at -5.391991 -3.704914 -0.071570 ESP Fit Center 5856 is at -5.123949 -4.024355 -0.071570 ESP Fit Center 5857 is at -4.789464 -4.273370 -0.071570 ESP Fit Center 5858 is at -4.406568 -4.438535 -0.071570 ESP Fit Center 5859 is at -3.995903 -4.510946 -0.071570 ESP Fit Center 5860 is at -3.579609 -4.486700 -0.071570 ESP Fit Center 5861 is at -3.180128 -4.367103 -0.071570 ESP Fit Center 5862 is at -2.818995 -4.158603 -0.071570 ESP Fit Center 5863 is at -2.515681 -3.872440 -0.071570 ESP Fit Center 5864 is at -2.286535 -3.524042 -0.071570 ESP Fit Center 5865 is at -5.505935 -3.890983 -0.445005 ESP Fit Center 5866 is at -5.226780 -4.201015 -0.445005 ESP Fit Center 5867 is at -4.889267 -4.446233 -0.445005 ESP Fit Center 5868 is at -4.508145 -4.615919 -0.445005 ESP Fit Center 5869 is at -4.100072 -4.702658 -0.445005 ESP Fit Center 5870 is at -3.682882 -4.702658 -0.445005 ESP Fit Center 5871 is at -3.274809 -4.615919 -0.445005 ESP Fit Center 5872 is at -2.893687 -4.446233 -0.445005 ESP Fit Center 5873 is at -2.556173 -4.201015 -0.445005 ESP Fit Center 5874 is at -2.277019 -3.890983 -0.445005 ESP Fit Center 5875 is at -2.068424 -3.529686 -0.445005 ESP Fit Center 5876 is at -5.389480 -4.216013 -0.850206 ESP Fit Center 5877 is at -5.068450 -4.479475 -0.850206 ESP Fit Center 5878 is at -4.702190 -4.675245 -0.850206 ESP Fit Center 5879 is at -4.304775 -4.795800 -0.850206 ESP Fit Center 5880 is at -3.891477 -4.836506 -0.850206 ESP Fit Center 5881 is at -3.478179 -4.795800 -0.850206 ESP Fit Center 5882 is at -3.080763 -4.675245 -0.850206 ESP Fit Center 5883 is at -2.714503 -4.479475 -0.850206 ESP Fit Center 5884 is at -2.393474 -4.216013 -0.850206 ESP Fit Center 5885 is at -2.130011 -3.894984 -0.850206 ESP Fit Center 5886 is at -1.934241 -3.528724 -0.850206 ESP Fit Center 5887 is at -1.813687 -3.131308 -0.850206 ESP Fit Center 5888 is at -1.731477 -2.718010 -1.271601 ESP Fit Center 5889 is at -5.305976 -4.350429 -1.271601 ESP Fit Center 5890 is at -4.971477 -4.588625 -1.271601 ESP Fit Center 5891 is at -4.597944 -4.759212 -1.271601 ESP Fit Center 5892 is at -4.198877 -4.856024 -1.271601 ESP Fit Center 5893 is at -3.788700 -4.875564 -1.271601 ESP Fit Center 5894 is at -3.382237 -4.817123 -1.271601 ESP Fit Center 5895 is at -2.994180 -4.682815 -1.271601 ESP Fit Center 5896 is at -2.638554 -4.477494 -1.271601 ESP Fit Center 5897 is at -2.328211 -4.208581 -1.271601 ESP Fit Center 5898 is at -2.074369 -3.885794 -1.271601 ESP Fit Center 5899 is at -1.886202 -3.520801 -1.271601 ESP Fit Center 5900 is at -1.770511 -3.126793 -1.271601 ESP Fit Center 5901 is at -1.772981 -2.718010 -1.692997 ESP Fit Center 5902 is at -1.813687 -2.304712 -1.692997 ESP Fit Center 5903 is at -5.068450 -4.479475 -1.692997 ESP Fit Center 5904 is at -4.702190 -4.675245 -1.692997 ESP Fit Center 5905 is at -4.304775 -4.795800 -1.692997 ESP Fit Center 5906 is at -3.891477 -4.836506 -1.692997 ESP Fit Center 5907 is at -3.478179 -4.795800 -1.692997 ESP Fit Center 5908 is at -3.080763 -4.675245 -1.692997 ESP Fit Center 5909 is at -2.714503 -4.479475 -1.692997 ESP Fit Center 5910 is at -2.393474 -4.216013 -1.692997 ESP Fit Center 5911 is at -2.130011 -3.894984 -1.692997 ESP Fit Center 5912 is at -1.934241 -3.528724 -1.692997 ESP Fit Center 5913 is at -1.813687 -3.131308 -1.692997 ESP Fit Center 5914 is at -1.895897 -2.718010 -2.098198 ESP Fit Center 5915 is at -4.889267 -4.446233 -2.098198 ESP Fit Center 5916 is at -4.508145 -4.615919 -2.098198 ESP Fit Center 5917 is at -4.100072 -4.702658 -2.098198 ESP Fit Center 5918 is at -3.682882 -4.702658 -2.098198 ESP Fit Center 5919 is at -3.274809 -4.615919 -2.098198 ESP Fit Center 5920 is at -2.893687 -4.446233 -2.098198 ESP Fit Center 5921 is at -2.556173 -4.201015 -2.098198 ESP Fit Center 5922 is at -2.277019 -3.890983 -2.098198 ESP Fit Center 5923 is at -2.068424 -3.529686 -2.098198 ESP Fit Center 5924 is at -1.939505 -3.132915 -2.098198 ESP Fit Center 5925 is at -2.095502 -2.718010 -2.471633 ESP Fit Center 5926 is at -4.406568 -4.438535 -2.471633 ESP Fit Center 5927 is at -3.995903 -4.510946 -2.471633 ESP Fit Center 5928 is at -3.579609 -4.486700 -2.471633 ESP Fit Center 5929 is at -3.180128 -4.367103 -2.471633 ESP Fit Center 5930 is at -2.818995 -4.158603 -2.471633 ESP Fit Center 5931 is at -2.515681 -3.872440 -2.471633 ESP Fit Center 5932 is at -2.286535 -3.524042 -2.471633 ESP Fit Center 5933 is at -2.143913 -3.132190 -2.471633 ESP Fit Center 5934 is at -3.995707 -4.241800 -2.798952 ESP Fit Center 5935 is at -3.580728 -4.213415 -2.798952 ESP Fit Center 5936 is at -3.188796 -4.074122 -2.798952 ESP Fit Center 5937 is at -2.848979 -3.834253 -2.798952 ESP Fit Center 5938 is at -2.586479 -3.511597 -2.798952 ESP Fit Center 5939 is at -2.420764 -3.130084 -2.798952 ESP Fit Center 5940 is at -3.291461 -3.757268 -3.067576 ESP Fit Center 5941 is at 4.108282 -2.345339 2.665727 ESP Fit Center 5942 is at 4.619166 -2.412648 2.528609 ESP Fit Center 5943 is at 5.996363 -3.568254 -0.018297 ESP Fit Center 5944 is at 6.241800 -3.230438 -0.018297 ESP Fit Center 5945 is at 5.996363 -3.568254 -0.427752 ESP Fit Center 5946 is at 6.241800 -3.230438 -0.427752 ESP Fit Center 5947 is at 1.895234 -3.958973 -0.833393 ESP Fit Center 5948 is at 2.234961 -4.188122 -0.833393 ESP Fit Center 5949 is at 5.668992 -3.827190 -0.833393 ESP Fit Center 5950 is at 5.953653 -3.532416 -0.833393 ESP Fit Center 5951 is at 6.194518 -3.200893 -0.833393 ESP Fit Center 5952 is at 1.741590 -3.679397 -1.227663 ESP Fit Center 5953 is at 2.058798 -3.943380 -1.227663 ESP Fit Center 5954 is at 2.411062 -4.158364 -1.227663 ESP Fit Center 5955 is at 2.790874 -4.319766 -1.227663 ESP Fit Center 5956 is at 3.190139 -4.424148 -1.227663 ESP Fit Center 5957 is at 4.809155 -4.246005 -1.227663 ESP Fit Center 5958 is at 5.176172 -4.057309 -1.227663 ESP Fit Center 5959 is at 5.511804 -3.817185 -1.227663 ESP Fit Center 5960 is at 5.808896 -3.530752 -1.227663 ESP Fit Center 5961 is at 6.061118 -3.204114 -1.227663 ESP Fit Center 5962 is at 6.263092 -2.844233 -1.227663 ESP Fit Center 5963 is at 1.820098 -3.527876 -1.603220 ESP Fit Center 5964 is at 2.137930 -3.799329 -1.603220 ESP Fit Center 5965 is at 2.494313 -4.017721 -1.603220 ESP Fit Center 5966 is at 2.880472 -4.177674 -1.603220 ESP Fit Center 5967 is at 3.286899 -4.275248 -1.603220 ESP Fit Center 5968 is at 3.703587 -4.308042 -1.603220 ESP Fit Center 5969 is at 4.120275 -4.275248 -1.603220 ESP Fit Center 5970 is at 4.526702 -4.177674 -1.603220 ESP Fit Center 5971 is at 4.912861 -4.017721 -1.603220 ESP Fit Center 5972 is at 5.269245 -3.799329 -1.603220 ESP Fit Center 5973 is at 5.587076 -3.527876 -1.603220 ESP Fit Center 5974 is at 5.858530 -3.210044 -1.603220 ESP Fit Center 5975 is at 6.076922 -2.853661 -1.603220 ESP Fit Center 5976 is at 6.236874 -2.467501 -1.603220 ESP Fit Center 5977 is at 1.934138 -3.340266 -1.953065 ESP Fit Center 5978 is at 2.246195 -3.614911 -1.953065 ESP Fit Center 5979 is at 2.600178 -3.832867 -1.953065 ESP Fit Center 5980 is at 2.985905 -3.987865 -1.953065 ESP Fit Center 5981 is at 3.392278 -4.075445 -1.953065 ESP Fit Center 5982 is at 3.807607 -4.093088 -1.953065 ESP Fit Center 5983 is at 4.219943 -4.040286 -1.953065 ESP Fit Center 5984 is at 4.617425 -3.918559 -1.953065 ESP Fit Center 5985 is at 4.988617 -3.731408 -1.953065 ESP Fit Center 5986 is at 5.322841 -3.484217 -1.953065 ESP Fit Center 5987 is at 5.610482 -3.184097 -1.953065 ESP Fit Center 5988 is at 5.843266 -2.839683 -1.953065 ESP Fit Center 5989 is at 6.014494 -2.460882 -1.953065 ESP Fit Center 5990 is at 6.119243 -2.058592 -1.953065 ESP Fit Center 5991 is at 5.896095 -1.644387 -2.270684 ESP Fit Center 5992 is at 4.758208 -0.863387 2.999902 ESP Fit Center 5993 is at 5.175526 -0.863387 2.968629 ESP Fit Center 5994 is at 4.966867 -0.501979 2.968629 ESP Fit Center 5995 is at 4.549549 -0.501979 2.968629 ESP Fit Center 5996 is at 4.340889 -0.863387 2.968629 ESP Fit Center 5997 is at 4.549549 -1.224795 2.968629 ESP Fit Center 5998 is at 4.966867 -1.224795 2.968629 ESP Fit Center 5999 is at 5.583522 -0.863387 2.875506 ESP Fit Center 6000 is at 5.472951 -0.450730 2.875506 ESP Fit Center 6001 is at 5.170865 -0.148644 2.875506 ESP Fit Center 6002 is at 4.758208 -0.038072 2.875506 ESP Fit Center 6003 is at 4.345551 -0.148644 2.875506 ESP Fit Center 6004 is at 4.043464 -0.450730 2.875506 ESP Fit Center 6005 is at 3.932893 -0.863387 2.875506 ESP Fit Center 6006 is at 4.043464 -1.276044 2.875506 ESP Fit Center 6007 is at 4.345551 -1.578130 2.875506 ESP Fit Center 6008 is at 4.758208 -1.688701 2.875506 ESP Fit Center 6009 is at 5.170865 -1.578130 2.875506 ESP Fit Center 6010 is at 5.472951 -1.276044 2.875506 ESP Fit Center 6011 is at 5.973082 -0.863387 2.722615 ESP Fit Center 6012 is at 5.899816 -0.447875 2.722615 ESP Fit Center 6013 is at 5.688856 -0.082481 2.722615 ESP Fit Center 6014 is at 5.365645 0.188725 2.722615 ESP Fit Center 6015 is at 4.969168 0.333031 2.722615 ESP Fit Center 6016 is at 4.547247 0.333031 2.722615 ESP Fit Center 6017 is at 4.150771 0.188725 2.722615 ESP Fit Center 6018 is at 3.827560 -0.082481 2.722615 ESP Fit Center 6019 is at 4.547247 -2.059805 2.722615 ESP Fit Center 6020 is at 4.969168 -2.059805 2.722615 ESP Fit Center 6021 is at 5.365645 -1.915499 2.722615 ESP Fit Center 6022 is at 5.688856 -1.644293 2.722615 ESP Fit Center 6023 is at 5.899816 -1.278898 2.722615 ESP Fit Center 6024 is at 6.335504 -0.863387 2.513371 ESP Fit Center 6025 is at 6.281759 -0.455153 2.513371 ESP Fit Center 6026 is at 6.124186 -0.074739 2.513371 ESP Fit Center 6027 is at 5.873525 0.251930 2.513371 ESP Fit Center 6028 is at 5.546856 0.502592 2.513371 ESP Fit Center 6029 is at 5.166442 0.660164 2.513371 ESP Fit Center 6030 is at 4.758208 0.713909 2.513371 ESP Fit Center 6031 is at 4.349973 0.660164 2.513371 ESP Fit Center 6032 is at 3.969560 0.502592 2.513371 ESP Fit Center 6033 is at 4.758208 -2.440683 2.513371 ESP Fit Center 6034 is at 5.166442 -2.386938 2.513371 ESP Fit Center 6035 is at 5.546856 -2.229365 2.513371 ESP Fit Center 6036 is at 5.873525 -1.978704 2.513371 ESP Fit Center 6037 is at 6.124186 -1.652035 2.513371 ESP Fit Center 6038 is at 6.281759 -1.271621 2.513371 ESP Fit Center 6039 is at 6.662691 -0.863387 2.252448 ESP Fit Center 6040 is at 6.618166 -0.453979 2.252448 ESP Fit Center 6041 is at 6.486670 -0.063715 2.252448 ESP Fit Center 6042 is at 6.274354 0.289157 2.252448 ESP Fit Center 6043 is at 5.991144 0.588138 2.252448 ESP Fit Center 6044 is at 5.650284 0.819247 2.252448 ESP Fit Center 6045 is at 5.267711 0.971678 2.252448 ESP Fit Center 6046 is at 4.861314 1.038304 2.252448 ESP Fit Center 6047 is at 4.450097 1.016008 2.252448 ESP Fit Center 6048 is at 4.053286 0.905834 2.252448 ESP Fit Center 6049 is at 3.689436 0.712933 2.252448 ESP Fit Center 6050 is at 5.267711 -2.698452 2.252448 ESP Fit Center 6051 is at 5.650284 -2.546021 2.252448 ESP Fit Center 6052 is at 5.991144 -2.314912 2.252448 ESP Fit Center 6053 is at 6.274354 -2.015931 2.252448 ESP Fit Center 6054 is at 6.486670 -1.663059 2.252448 ESP Fit Center 6055 is at 6.618166 -1.272795 2.252448 ESP Fit Center 6056 is at 6.947336 -0.863387 1.945674 ESP Fit Center 6057 is at 6.907776 -0.449092 1.945674 ESP Fit Center 6058 is at 6.790524 -0.049770 1.945674 ESP Fit Center 6059 is at 6.599820 0.320145 1.945674 ESP Fit Center 6060 is at 6.342554 0.647284 1.945674 ESP Fit Center 6061 is at 6.028027 0.919824 1.945674 ESP Fit Center 6062 is at 5.667604 1.127914 1.945674 ESP Fit Center 6063 is at 5.274314 1.264033 1.945674 ESP Fit Center 6064 is at 4.862371 1.323262 1.945674 ESP Fit Center 6065 is at 4.446662 1.303459 1.945674 ESP Fit Center 6066 is at 4.042214 1.205341 1.945674 ESP Fit Center 6067 is at 5.667604 -2.854688 1.945674 ESP Fit Center 6068 is at 6.028027 -2.646598 1.945674 ESP Fit Center 6069 is at 6.342554 -2.374058 1.945674 ESP Fit Center 6070 is at 6.599820 -2.046919 1.945674 ESP Fit Center 6071 is at 6.790524 -1.677004 1.945674 ESP Fit Center 6072 is at 6.907776 -1.277682 1.945674 ESP Fit Center 6073 is at 7.183079 -0.863387 1.599902 ESP Fit Center 6074 is at 7.148199 -0.453582 1.599902 ESP Fit Center 6075 is at 7.044564 -0.055566 1.599902 ESP Fit Center 6076 is at 6.875154 0.319210 1.599902 ESP Fit Center 6077 is at 6.644844 0.659966 1.599902 ESP Fit Center 6078 is at 6.360259 0.956897 1.599902 ESP Fit Center 6079 is at 6.029585 1.201462 1.599902 ESP Fit Center 6080 is at 5.662337 1.386624 1.599902 ESP Fit Center 6081 is at 5.269078 1.507059 1.599902 ESP Fit Center 6082 is at 4.861122 1.559299 1.599902 ESP Fit Center 6083 is at 4.450206 1.541844 1.599902 ESP Fit Center 6084 is at 4.048150 1.455194 1.599902 ESP Fit Center 6085 is at 6.029585 -2.928235 1.599902 ESP Fit Center 6086 is at 6.360259 -2.683671 1.599902 ESP Fit Center 6087 is at 6.644844 -2.386739 1.599902 ESP Fit Center 6088 is at 6.875154 -2.045984 1.599902 ESP Fit Center 6089 is at 7.044564 -1.671208 1.599902 ESP Fit Center 6090 is at 7.148199 -1.273192 1.599902 ESP Fit Center 6091 is at 7.364654 -0.863387 1.222857 ESP Fit Center 6092 is at 7.332565 -0.455649 1.222857 ESP Fit Center 6093 is at 7.237086 -0.057951 1.222857 ESP Fit Center 6094 is at 7.080569 0.319915 1.222857 ESP Fit Center 6095 is at 6.866867 0.668644 1.222857 ESP Fit Center 6096 is at 6.601244 0.979649 1.222857 ESP Fit Center 6097 is at 6.290239 1.245273 1.222857 ESP Fit Center 6098 is at 5.941510 1.458974 1.222857 ESP Fit Center 6099 is at 5.941510 -3.185748 1.222857 ESP Fit Center 6100 is at 6.290239 -2.972046 1.222857 ESP Fit Center 6101 is at 6.601244 -2.706423 1.222857 ESP Fit Center 6102 is at 6.866867 -2.395418 1.222857 ESP Fit Center 6103 is at 7.080569 -2.046689 1.222857 ESP Fit Center 6104 is at 7.237086 -1.668823 1.222857 ESP Fit Center 6105 is at 7.332565 -1.271125 1.222857 ESP Fit Center 6106 is at 7.488006 -0.863387 0.822961 ESP Fit Center 6107 is at 7.456014 -0.446685 0.822961 ESP Fit Center 6108 is at 7.360787 -0.039751 0.822961 ESP Fit Center 6109 is at 7.204559 0.347879 0.822961 ESP Fit Center 6110 is at 6.990990 0.707117 0.822961 ESP Fit Center 6111 is at 6.725086 1.029544 0.822961 ESP Fit Center 6112 is at 6.413081 1.307602 0.822961 ESP Fit Center 6113 is at 6.062286 -3.261548 0.822961 ESP Fit Center 6114 is at 6.413081 -3.034376 0.822961 ESP Fit Center 6115 is at 6.725086 -2.756318 0.822961 ESP Fit Center 6116 is at 6.990990 -2.433891 0.822961 ESP Fit Center 6117 is at 7.204559 -2.074653 0.822961 ESP Fit Center 6118 is at 7.360787 -1.687023 0.822961 ESP Fit Center 6119 is at 7.456014 -1.280089 0.822961 ESP Fit Center 6120 is at 7.550378 -0.863387 0.409147 ESP Fit Center 6121 is at 7.519192 -0.447235 0.409147 ESP Fit Center 6122 is at 7.426330 -0.040380 0.409147 ESP Fit Center 6123 is at 7.273867 0.348091 0.409147 ESP Fit Center 6124 is at 7.065207 0.709499 0.409147 ESP Fit Center 6125 is at 6.805014 1.035771 0.409147 ESP Fit Center 6126 is at 6.154293 -3.281478 0.409147 ESP Fit Center 6127 is at 6.499098 -3.046394 0.409147 ESP Fit Center 6128 is at 6.805014 -2.762545 0.409147 ESP Fit Center 6129 is at 7.065207 -2.436273 0.409147 ESP Fit Center 6130 is at 7.273867 -2.074864 0.409147 ESP Fit Center 6131 is at 7.426330 -1.686394 0.409147 ESP Fit Center 6132 is at 7.519192 -1.279538 0.409147 ESP Fit Center 6133 is at 7.550378 -0.863387 -0.009342 ESP Fit Center 6134 is at 7.519192 -0.447235 -0.009342 ESP Fit Center 6135 is at 7.426330 -0.040380 -0.009342 ESP Fit Center 6136 is at 7.273867 0.348091 -0.009342 ESP Fit Center 6137 is at 7.065207 0.709499 -0.009342 ESP Fit Center 6138 is at 6.499098 -3.046394 -0.009342 ESP Fit Center 6139 is at 6.805014 -2.762545 -0.009342 ESP Fit Center 6140 is at 7.065207 -2.436273 -0.009342 ESP Fit Center 6141 is at 7.273867 -2.074864 -0.009342 ESP Fit Center 6142 is at 7.426330 -1.686394 -0.009342 ESP Fit Center 6143 is at 7.519192 -1.279538 -0.009342 ESP Fit Center 6144 is at 7.488006 -0.863387 -0.423156 ESP Fit Center 6145 is at 7.456014 -0.446685 -0.423156 ESP Fit Center 6146 is at 7.360787 -0.039751 -0.423156 ESP Fit Center 6147 is at 7.204559 0.347879 -0.423156 ESP Fit Center 6148 is at 6.413081 -3.034376 -0.423156 ESP Fit Center 6149 is at 6.725086 -2.756318 -0.423156 ESP Fit Center 6150 is at 6.990990 -2.433891 -0.423156 ESP Fit Center 6151 is at 7.204559 -2.074653 -0.423156 ESP Fit Center 6152 is at 7.360787 -1.687023 -0.423156 ESP Fit Center 6153 is at 7.456014 -1.280089 -0.423156 ESP Fit Center 6154 is at 7.364654 -0.863387 -0.823052 ESP Fit Center 6155 is at 7.332565 -0.455649 -0.823052 ESP Fit Center 6156 is at 7.237086 -0.057951 -0.823052 ESP Fit Center 6157 is at 7.080569 0.319915 -0.823052 ESP Fit Center 6158 is at 6.601244 -2.706423 -0.823052 ESP Fit Center 6159 is at 6.866867 -2.395418 -0.823052 ESP Fit Center 6160 is at 7.080569 -2.046689 -0.823052 ESP Fit Center 6161 is at 7.237086 -1.668823 -0.823052 ESP Fit Center 6162 is at 7.332565 -1.271125 -0.823052 ESP Fit Center 6163 is at 7.183079 -0.863387 -1.200098 ESP Fit Center 6164 is at 7.148199 -0.453582 -1.200098 ESP Fit Center 6165 is at 7.044564 -0.055566 -1.200098 ESP Fit Center 6166 is at 6.360259 -2.683671 -1.200098 ESP Fit Center 6167 is at 6.644844 -2.386739 -1.200098 ESP Fit Center 6168 is at 6.875154 -2.045984 -1.200098 ESP Fit Center 6169 is at 7.044564 -1.671208 -1.200098 ESP Fit Center 6170 is at 7.148199 -1.273192 -1.200098 ESP Fit Center 6171 is at 6.947336 -0.863387 -1.545869 ESP Fit Center 6172 is at 6.907776 -0.449092 -1.545869 ESP Fit Center 6173 is at 6.790524 -0.049770 -1.545869 ESP Fit Center 6174 is at 6.342554 -2.374058 -1.545869 ESP Fit Center 6175 is at 6.599820 -2.046919 -1.545869 ESP Fit Center 6176 is at 6.790524 -1.677004 -1.545869 ESP Fit Center 6177 is at 6.907776 -1.277682 -1.545869 ESP Fit Center 6178 is at 6.662691 -0.863387 -1.852643 ESP Fit Center 6179 is at 6.618166 -0.453979 -1.852643 ESP Fit Center 6180 is at 6.274354 -2.015931 -1.852643 ESP Fit Center 6181 is at 6.486670 -1.663059 -1.852643 ESP Fit Center 6182 is at 6.618166 -1.272795 -1.852643 ESP Fit Center 6183 is at 6.335504 -0.863387 -2.113566 ESP Fit Center 6184 is at 6.281759 -0.455153 -2.113566 ESP Fit Center 6185 is at 6.124186 -1.652035 -2.113566 ESP Fit Center 6186 is at 6.281759 -1.271621 -2.113566 ESP Fit Center 6187 is at 5.973082 -0.863387 -2.322810 ESP Fit Center 6188 is at 5.899816 -1.278898 -2.322810 ESP Fit Center 6189 is at 0.315496 2.217943 3.114601 ESP Fit Center 6190 is at 0.146374 2.607299 3.114601 ESP Fit Center 6191 is at -0.121523 2.936589 3.114601 ESP Fit Center 6192 is at 0.532826 2.592358 2.878477 ESP Fit Center 6193 is at 0.321761 2.943151 2.878477 ESP Fit Center 6194 is at 0.040220 3.240371 2.878477 ESP Fit Center 6195 is at -0.298633 3.470118 2.878477 ESP Fit Center 6196 is at -0.678952 3.621651 2.878477 ESP Fit Center 6197 is at 0.659002 2.982756 2.599002 ESP Fit Center 6198 is at 0.401339 3.310400 2.599002 ESP Fit Center 6199 is at 0.086326 3.583361 2.599002 ESP Fit Center 6200 is at -0.274653 3.791772 2.599002 ESP Fit Center 6201 is at -0.668550 3.928101 2.599002 ESP Fit Center 6202 is at -1.081130 3.987421 2.599002 ESP Fit Center 6203 is at 0.721442 3.337107 2.281384 ESP Fit Center 6204 is at 0.433801 3.637227 2.281384 ESP Fit Center 6205 is at 0.099576 3.884418 2.281384 ESP Fit Center 6206 is at -0.271616 4.071569 2.281384 ESP Fit Center 6207 is at -0.669098 4.193296 2.281384 ESP Fit Center 6208 is at -1.081434 4.246098 2.281384 ESP Fit Center 6209 is at -1.496763 4.228455 2.281384 ESP Fit Center 6210 is at 0.698035 3.680886 1.931538 ESP Fit Center 6211 is at 0.380204 3.952339 1.931538 ESP Fit Center 6212 is at 0.023821 4.170731 1.931538 ESP Fit Center 6213 is at -0.362339 4.330684 1.931538 ESP Fit Center 6214 is at -0.768766 4.428258 1.931538 ESP Fit Center 6215 is at -1.185453 4.461052 1.931538 ESP Fit Center 6216 is at -1.602141 4.428258 1.931538 ESP Fit Center 6217 is at -2.008568 4.330684 1.931538 ESP Fit Center 6218 is at 0.287132 4.210319 1.555982 ESP Fit Center 6219 is at -0.079885 4.399015 1.555982 ESP Fit Center 6220 is at -0.470466 4.532263 1.555982 ESP Fit Center 6221 is at -0.876285 4.607222 1.555982 ESP Fit Center 6222 is at -0.277793 4.590890 1.161711 ESP Fit Center 6223 is at -2.979611 2.401919 -1.775791 ESP Fit Center 6224 is at -2.615158 2.418405 -2.011915 ESP Fit Center 6225 is at -2.101032 2.565659 -2.200291 ESP Fit Center 6226 is at -2.308577 2.206180 -2.200291 ESP Fit Center 6227 is at -1.994844 1.797397 -2.337409 ESP Fit Center 6228 is at 0.708914 1.833143 2.956315 ESP Fit Center 6229 is at 0.923541 2.196710 2.819197 ESP Fit Center 6230 is at 1.339790 2.238350 2.630821 ESP Fit Center 6231 is at 1.071893 2.567640 2.630821 ESP Fit Center 6232 is at 0.725089 2.812441 2.630821 ESP Fit Center 6233 is at 1.726242 2.223409 2.394697 ESP Fit Center 6234 is at 1.515176 2.574202 2.394697 ESP Fit Center 6235 is at 1.233635 2.871422 2.394697 ESP Fit Center 6236 is at 0.894783 3.101169 2.394697 ESP Fit Center 6237 is at 1.852417 2.613807 2.115222 ESP Fit Center 6238 is at 1.594754 2.941451 2.115222 ESP Fit Center 6239 is at 1.279741 3.214412 2.115222 ESP Fit Center 6240 is at 0.918763 3.422823 2.115222 ESP Fit Center 6241 is at 2.147641 2.623744 1.797604 ESP Fit Center 6242 is at -0.514032 -0.040303 -2.495695 ESP Fit Center 6243 is at -0.098411 -0.126670 -2.495695 ESP Fit Center 6244 is at 0.914149 1.422263 3.127931 ESP Fit Center 6245 is at 2.038432 1.055120 2.939556 ESP Fit Center 6246 is at 1.770535 1.384409 2.939556 ESP Fit Center 6247 is at 1.423731 1.629210 2.939556 ESP Fit Center 6248 is at 1.023742 1.771367 2.939556 ESP Fit Center 6249 is at 2.424884 1.040178 2.703431 ESP Fit Center 6250 is at 2.213818 1.390972 2.703431 ESP Fit Center 6251 is at 1.932277 1.688191 2.703431 ESP Fit Center 6252 is at 1.593425 1.917939 2.703431 ESP Fit Center 6253 is at 2.551059 1.430577 2.423957 ESP Fit Center 6254 is at 2.293397 1.758221 2.423957 ESP Fit Center 6255 is at 1.978384 2.031182 2.423957 ESP Fit Center 6256 is at 2.325858 2.085047 2.106338 ESP Fit Center 6257 is at -0.729183 -1.411769 -1.671362 ESP Fit Center 6258 is at -0.389650 -1.653550 -1.671362 ESP Fit Center 6259 is at -0.010495 -1.826704 -1.671362 ESP Fit Center 6260 is at -0.355871 -1.321816 -1.950837 ESP Fit Center 6261 is at 0.005835 -1.513581 -1.950837 ESP Fit Center 6262 is at -0.502537 -0.738492 -2.186961 ESP Fit Center 6263 is at -0.192297 -1.028236 -2.186961 ESP Fit Center 6264 is at -0.208975 -0.523044 -2.375337 ESP Fit Center 6265 is at 0.466501 -0.845394 4.199779 ESP Fit Center 6266 is at 0.875001 -0.845394 4.171837 ESP Fit Center 6267 is at 0.670751 -0.491622 4.171837 ESP Fit Center 6268 is at 0.262251 -0.491622 4.171837 ESP Fit Center 6269 is at 0.058001 -0.845394 4.171837 ESP Fit Center 6270 is at 0.262251 -1.199165 4.171837 ESP Fit Center 6271 is at 0.670751 -1.199165 4.171837 ESP Fit Center 6272 is at 1.275891 -0.845394 4.088531 ESP Fit Center 6273 is at 1.167454 -0.440698 4.088531 ESP Fit Center 6274 is at 0.871196 -0.144441 4.088531 ESP Fit Center 6275 is at 0.466501 -0.036003 4.088531 ESP Fit Center 6276 is at 0.061806 -0.144441 4.088531 ESP Fit Center 6277 is at -0.234452 -0.440698 4.088531 ESP Fit Center 6278 is at -0.342889 -0.845394 4.088531 ESP Fit Center 6279 is at -0.234452 -1.250089 4.088531 ESP Fit Center 6280 is at 0.061806 -1.546346 4.088531 ESP Fit Center 6281 is at 0.466501 -1.654784 4.088531 ESP Fit Center 6282 is at 0.871196 -1.546346 4.088531 ESP Fit Center 6283 is at 1.167454 -1.250089 4.088531 ESP Fit Center 6284 is at 1.589625 -0.436610 3.951413 ESP Fit Center 6285 is at 1.382080 -0.077132 3.951413 ESP Fit Center 6286 is at 1.064103 0.189683 3.951413 ESP Fit Center 6287 is at 0.674046 0.331652 3.951413 ESP Fit Center 6288 is at 0.258956 0.331652 3.951413 ESP Fit Center 6289 is at -0.728702 -0.845394 3.951413 ESP Fit Center 6290 is at -0.656623 -1.254177 3.951413 ESP Fit Center 6291 is at -0.449078 -1.613655 3.951413 ESP Fit Center 6292 is at -0.131101 -1.880470 3.951413 ESP Fit Center 6293 is at 0.258956 -2.022439 3.951413 ESP Fit Center 6294 is at 0.674046 -2.022439 3.951413 ESP Fit Center 6295 is at 1.798329 -0.035491 3.763037 ESP Fit Center 6296 is at 1.530432 0.293798 3.763037 ESP Fit Center 6297 is at 1.183628 0.538599 3.763037 ESP Fit Center 6298 is at 0.783639 0.680756 3.763037 ESP Fit Center 6299 is at 0.360128 0.709724 3.763037 ESP Fit Center 6300 is at -0.963204 -1.466402 3.763037 ESP Fit Center 6301 is at -0.742640 -1.829103 3.763037 ESP Fit Center 6302 is at -0.432400 -2.118847 3.763037 ESP Fit Center 6303 is at -0.055493 -2.314145 3.763037 ESP Fit Center 6304 is at 0.360128 -2.400512 3.763037 ESP Fit Center 6305 is at 1.973715 0.300361 3.526913 ESP Fit Center 6306 is at 1.692174 0.597580 3.526913 ESP Fit Center 6307 is at 1.353322 0.827328 3.526913 ESP Fit Center 6308 is at 0.973003 0.978861 3.526913 ESP Fit Center 6309 is at 0.569000 1.045094 3.526913 ESP Fit Center 6310 is at -1.155756 -1.821473 3.526913 ESP Fit Center 6311 is at -0.908000 -2.147390 3.526913 ESP Fit Center 6312 is at -0.595974 -2.412427 3.526913 ESP Fit Center 6313 is at -0.234268 -2.604192 3.526913 ESP Fit Center 6314 is at 0.160205 -2.713717 3.526913 ESP Fit Center 6315 is at 2.310956 0.339966 3.247438 ESP Fit Center 6316 is at 2.053294 0.667610 3.247438 ESP Fit Center 6317 is at 1.738280 0.940571 3.247438 ESP Fit Center 6318 is at 1.377302 1.148982 3.247438 ESP Fit Center 6319 is at 0.983404 1.285311 3.247438 ESP Fit Center 6320 is at 0.570825 1.344631 3.247438 ESP Fit Center 6321 is at -1.482278 -1.850059 3.247438 ESP Fit Center 6322 is at -1.256927 -2.200712 3.247438 ESP Fit Center 6323 is at -0.969286 -2.502380 3.247438 ESP Fit Center 6324 is at -0.629753 -2.744161 3.247438 ESP Fit Center 6325 is at -0.250598 -2.917315 3.247438 ESP Fit Center 6326 is at 2.373396 0.694317 2.929820 ESP Fit Center 6327 is at -1.564101 -2.217841 2.929820 ESP Fit Center 6328 is at -1.302948 -2.541273 2.929820 ESP Fit Center 6329 is at -0.990891 -2.815918 2.929820 ESP Fit Center 6330 is at -0.636908 -3.033874 2.929820 ESP Fit Center 6331 is at -0.251181 -3.188872 2.929820 ESP Fit Center 6332 is at -1.906833 -2.054668 2.579974 ESP Fit Center 6333 is at -1.688442 -2.411051 2.579974 ESP Fit Center 6334 is at -1.416988 -2.728883 2.579974 ESP Fit Center 6335 is at -1.099156 -3.000336 2.579974 ESP Fit Center 6336 is at -0.742773 -3.218728 2.579974 ESP Fit Center 6337 is at -1.770888 -2.573049 2.204418 ESP Fit Center 6338 is at -1.495496 -2.880404 2.204418 ESP Fit Center 6339 is at -1.178288 -3.144387 2.204418 ESP Fit Center 6340 is at -0.826024 -3.359371 2.204418 ESP Fit Center 6341 is at -1.341852 -3.159980 1.810147 ESP Fit Center 6342 is at -1.002125 -3.389129 1.810147 ESP Fit Center 6343 is at -0.633813 -3.568766 1.810147 ESP Fit Center 6344 is at -1.376178 -3.203915 1.404506 ESP Fit Center 6345 is at -1.030002 -3.437413 1.404506 ESP Fit Center 6346 is at -1.030002 -3.437413 0.995052 ESP Fit Center 6347 is at -1.002125 -3.389129 0.589411 ESP Fit Center 6348 is at -0.826024 -3.359371 0.195140 ESP Fit Center 6349 is at -0.742773 -3.218728 -0.180416 ESP Fit Center 6350 is at -0.636908 -3.033874 -0.530262 ESP Fit Center 6351 is at -0.629753 -2.744161 -0.847881 ESP Fit Center 6352 is at -0.595974 -2.412427 -1.127355 ESP Fit Center 6353 is at -0.742640 -1.829103 -1.363479 ESP Fit Center 6354 is at -0.432400 -2.118847 -1.363479 ESP Fit Center 6355 is at 1.495516 -1.591727 4.051982 ESP Fit Center 6356 is at 1.904016 -1.591727 4.024040 ESP Fit Center 6357 is at 1.699766 -1.237955 4.024040 ESP Fit Center 6358 is at 1.291266 -1.945498 4.024040 ESP Fit Center 6359 is at 1.699766 -1.945498 4.024040 ESP Fit Center 6360 is at 2.304906 -1.591727 3.940734 ESP Fit Center 6361 is at 2.196469 -1.187032 3.940734 ESP Fit Center 6362 is at 1.900211 -0.890774 3.940734 ESP Fit Center 6363 is at 1.090821 -2.292679 3.940734 ESP Fit Center 6364 is at 1.495516 -2.401117 3.940734 ESP Fit Center 6365 is at 1.900211 -2.292679 3.940734 ESP Fit Center 6366 is at 2.196469 -1.996422 3.940734 ESP Fit Center 6367 is at 2.690719 -1.591727 3.803616 ESP Fit Center 6368 is at 2.618640 -1.182943 3.803616 ESP Fit Center 6369 is at 2.411095 -0.823465 3.803616 ESP Fit Center 6370 is at 2.093118 -0.556650 3.803616 ESP Fit Center 6371 is at 0.579937 -2.359989 3.803616 ESP Fit Center 6372 is at 2.618640 -2.000510 3.803616 ESP Fit Center 6373 is at 3.054268 -1.591727 3.615240 ESP Fit Center 6374 is at 2.996465 -1.171180 3.615240 ESP Fit Center 6375 is at 2.827344 -0.781824 3.615240 ESP Fit Center 6376 is at 2.559447 -0.452535 3.615240 ESP Fit Center 6377 is at 2.212643 -0.207734 3.615240 ESP Fit Center 6378 is at 2.996465 -2.012273 3.615240 ESP Fit Center 6379 is at 3.388780 -1.591727 3.379116 ESP Fit Center 6380 is at 3.344517 -1.184731 3.379116 ESP Fit Center 6381 is at 3.213796 -0.796766 3.379116 ESP Fit Center 6382 is at 3.002730 -0.445972 3.379116 ESP Fit Center 6383 is at 2.721189 -0.148753 3.379116 ESP Fit Center 6384 is at 2.382337 0.080995 3.379116 ESP Fit Center 6385 is at 0.121015 -2.893723 3.379116 ESP Fit Center 6386 is at 3.213796 -2.386688 3.379116 ESP Fit Center 6387 is at 3.344517 -1.998722 3.379116 ESP Fit Center 6388 is at 3.688024 -1.591727 3.099641 ESP Fit Center 6389 is at 3.648403 -1.176792 3.099641 ESP Fit Center 6390 is at 3.530970 -0.776854 3.099641 ESP Fit Center 6391 is at 3.339971 -0.406367 3.099641 ESP Fit Center 6392 is at 3.082309 -0.078723 3.099641 ESP Fit Center 6393 is at 2.767295 0.194238 3.099641 ESP Fit Center 6394 is at 3.530970 -2.406600 3.099641 ESP Fit Center 6395 is at 3.648403 -2.006662 3.099641 ESP Fit Center 6396 is at 3.946426 -1.591727 2.782023 ESP Fit Center 6397 is at 3.114770 0.248103 2.782023 ESP Fit Center 6398 is at 2.780546 0.495294 2.782023 ESP Fit Center 6399 is at -0.273933 -3.287606 2.782023 ESP Fit Center 6400 is at 3.806424 -2.408222 2.782023 ESP Fit Center 6401 is at 3.911172 -2.005932 2.782023 ESP Fit Center 6402 is at -0.387973 -3.475216 2.432177 ESP Fit Center 6403 is at -0.466481 -3.626737 2.056621 ESP Fit Center 6404 is at -0.617366 -3.632114 1.662350 ESP Fit Center 6405 is at -0.312837 -3.906313 1.662350 ESP Fit Center 6406 is at -0.657472 -3.670844 1.256709 ESP Fit Center 6407 is at -0.347163 -3.950248 1.256709 ESP Fit Center 6408 is at -0.657472 -3.670844 0.847255 ESP Fit Center 6409 is at -0.347163 -3.950248 0.847255 ESP Fit Center 6410 is at -0.000987 -4.183746 0.847255 ESP Fit Center 6411 is at -0.617366 -3.632114 0.441614 ESP Fit Center 6412 is at -0.312837 -3.906313 0.441614 ESP Fit Center 6413 is at 0.026890 -4.135462 0.441614 ESP Fit Center 6414 is at 0.395202 -4.315100 0.441614 ESP Fit Center 6415 is at -0.466481 -3.626737 0.047343 ESP Fit Center 6416 is at -0.149273 -3.890720 0.047343 ESP Fit Center 6417 is at 0.202991 -4.105704 0.047343 ESP Fit Center 6418 is at 0.582803 -4.267106 0.047343 ESP Fit Center 6419 is at 0.982068 -4.371488 0.047343 ESP Fit Center 6420 is at 1.392276 -4.416624 0.047343 ESP Fit Center 6421 is at 1.804685 -4.401551 0.047343 ESP Fit Center 6422 is at -0.387973 -3.475216 -0.328213 ESP Fit Center 6423 is at -0.070141 -3.746669 -0.328213 ESP Fit Center 6424 is at 0.286242 -3.965061 -0.328213 ESP Fit Center 6425 is at 0.672401 -4.125014 -0.328213 ESP Fit Center 6426 is at 1.078829 -4.222588 -0.328213 ESP Fit Center 6427 is at 1.495516 -4.255382 -0.328213 ESP Fit Center 6428 is at 1.912204 -4.222588 -0.328213 ESP Fit Center 6429 is at -0.535086 -2.964174 -0.678059 ESP Fit Center 6430 is at -0.273933 -3.287606 -0.678059 ESP Fit Center 6431 is at 0.038124 -3.562251 -0.678059 ESP Fit Center 6432 is at 0.392107 -3.780207 -0.678059 ESP Fit Center 6433 is at 0.777834 -3.935205 -0.678059 ESP Fit Center 6434 is at 1.184207 -4.022785 -0.678059 ESP Fit Center 6435 is at 1.599536 -4.040428 -0.678059 ESP Fit Center 6436 is at -0.227911 -2.947045 -0.995678 ESP Fit Center 6437 is at 0.059729 -3.248714 -0.995678 ESP Fit Center 6438 is at 0.399262 -3.490494 -0.995678 ESP Fit Center 6439 is at 0.778417 -3.663648 -0.995678 ESP Fit Center 6440 is at 1.183490 -3.761918 -0.995678 ESP Fit Center 6441 is at 1.599840 -3.781751 -0.995678 ESP Fit Center 6442 is at -0.126741 -2.567806 -1.275152 ESP Fit Center 6443 is at 0.121015 -2.893723 -1.275152 ESP Fit Center 6444 is at 0.433041 -3.158760 -1.275152 ESP Fit Center 6445 is at 0.794747 -3.350525 -1.275152 ESP Fit Center 6446 is at 1.189220 -3.460050 -1.275152 ESP Fit Center 6447 is at 0.065811 -2.212735 -1.511276 ESP Fit Center 6448 is at 0.286375 -2.575436 -1.511276 ESP Fit Center 6449 is at 0.596615 -2.865180 -1.511276 ESP Fit Center 6450 is at 3.484386 0.040517 2.734242 ESP Fit Center 6451 is at 3.137582 0.285317 2.734242 ESP Fit Center 6452 is at 3.646128 0.344299 2.498118 ESP Fit Center 6453 is at 3.307276 0.574046 2.498118 ESP Fit Center 6454 is at 2.926957 0.725579 2.498118 ESP Fit Center 6455 is at 1.597340 -3.631962 -1.209211 ESP Fit Center 6456 is at 0.963063 -3.069200 -1.559057 ESP Fit Center 6457 is at 1.317046 -3.287156 -1.559057 ESP Fit Center 6458 is at 1.702773 -3.442154 -1.559057 ESP Fit Center 6459 is at 0.471676 -2.103341 -1.876676 ESP Fit Center 6460 is at 0.697028 -2.453994 -1.876676 ESP Fit Center 6461 is at 0.984668 -2.755662 -1.876676 ESP Fit Center 6462 is at 1.324201 -2.997443 -1.876676 ESP Fit Center 6463 is at 1.703356 -3.170597 -1.876676 ESP Fit Center 6464 is at 0.798198 -2.074755 -2.156150 ESP Fit Center 6465 is at 1.045954 -2.400672 -2.156150 ESP Fit Center 6466 is at 1.357980 -2.665709 -2.156150 ESP Fit Center 6467 is at 1.719686 -2.857473 -2.156150 ESP Fit Center 6468 is at 1.211314 -2.082385 -2.392274 ESP Fit Center 6469 is at 1.521554 -2.372129 -2.392274 ESP Fit Center 6470 is at 1.504876 -1.866937 -2.580650 ESP Fit Center 6471 is at 2.837204 0.859886 2.493364 ESP Fit Center 6472 is at 3.253453 0.901526 2.304988 ESP Fit Center 6473 is at 2.985556 1.230816 2.304988 ESP Fit Center 6474 is at 3.428839 1.237378 2.068864 ESP Fit Center 6475 is at 3.147298 1.534598 2.068864 ESP Fit Center 6476 is at 2.808446 1.764345 2.068864 ESP Fit Center 6477 is at 3.766080 1.276983 1.789389 ESP Fit Center 6478 is at 3.508417 1.604628 1.789389 ESP Fit Center 6479 is at 3.193404 1.877588 1.789389 ESP Fit Center 6480 is at 2.832425 2.085999 1.789389 ESP Fit Center 6481 is at 0.152176 -1.604256 -1.988311 ESP Fit Center 6482 is at 0.464233 -1.878900 -1.988311 ESP Fit Center 6483 is at -0.027154 -0.913041 -2.305929 ESP Fit Center 6484 is at 0.198197 -1.263694 -2.305929 ESP Fit Center 6485 is at 0.485837 -1.565363 -2.305929 ESP Fit Center 6486 is at 0.825371 -1.807144 -2.305929 ESP Fit Center 6487 is at 0.039459 -0.113074 -2.585404 ESP Fit Center 6488 is at 0.127467 -0.512898 -2.585404 ESP Fit Center 6489 is at 0.299368 -0.884455 -2.585404 ESP Fit Center 6490 is at 0.547124 -1.210372 -2.585404 ESP Fit Center 6491 is at 0.859150 -1.475410 -2.585404 ESP Fit Center 6492 is at 1.220856 -1.667174 -2.585404 ESP Fit Center 6493 is at 0.491920 -0.529384 -2.821528 ESP Fit Center 6494 is at 0.712483 -0.892085 -2.821528 ESP Fit Center 6495 is at 1.022723 -1.181829 -2.821528 ESP Fit Center 6496 is at 1.399631 -1.377127 -2.821528 ESP Fit Center 6497 is at 1.815252 -1.463494 -2.821528 ESP Fit Center 6498 is at 3.837515 1.741378 1.457578 ESP Fit Center 6499 is at 3.569618 2.070667 1.457578 ESP Fit Center 6500 is at 3.222814 2.315468 1.457578 ESP Fit Center 6501 is at 2.822825 2.457625 1.457578 ESP Fit Center 6502 is at 4.012901 2.077230 1.221453 ESP Fit Center 6503 is at 3.731360 2.374449 1.221453 ESP Fit Center 6504 is at 3.392508 2.604197 1.221453 ESP Fit Center 6505 is at 4.350142 2.116835 0.941979 ESP Fit Center 6506 is at 4.092480 2.444479 0.941979 ESP Fit Center 6507 is at 3.777466 2.717440 0.941979 ESP Fit Center 6508 is at 4.412582 2.471186 0.624360 ESP Fit Center 6509 is at 4.124941 2.771306 0.624360 ESP Fit Center 6510 is at 4.660630 2.497133 0.274515 ESP Fit Center 6511 is at 4.389176 2.814965 0.274515 ESP Fit Center 6512 is at 4.071345 3.086418 0.274515 ESP Fit Center 6513 is at 4.863218 2.491203 -0.101042 ESP Fit Center 6514 is at 4.610996 2.817841 -0.101042 ESP Fit Center 6515 is at 4.313904 3.104274 -0.101042 ESP Fit Center 6516 is at 4.996618 2.487982 -0.495312 ESP Fit Center 6517 is at 4.755753 2.819505 -0.495312 ESP Fit Center 6518 is at 4.471092 3.114279 -0.495312 ESP Fit Center 6519 is at 5.043900 2.517527 -0.900953 ESP Fit Center 6520 is at 4.798463 2.855343 -0.900953 ESP Fit Center 6521 is at 4.508399 3.155713 -0.900953 ESP Fit Center 6522 is at 5.239934 2.148841 -1.310408 ESP Fit Center 6523 is at 5.043900 2.517527 -1.310408 ESP Fit Center 6524 is at 4.798463 2.855343 -1.310408 ESP Fit Center 6525 is at 5.189001 2.126164 -1.716049 ESP Fit Center 6526 is at 4.996618 2.487982 -1.716049 ESP Fit Center 6527 is at 4.755753 2.819505 -1.716049 ESP Fit Center 6528 is at 5.212616 1.745869 -2.110319 ESP Fit Center 6529 is at 5.065193 2.131322 -2.110319 ESP Fit Center 6530 is at 4.863218 2.491203 -2.110319 ESP Fit Center 6531 is at 4.610996 2.817841 -2.110319 ESP Fit Center 6532 is at 5.169343 0.931476 -2.485876 ESP Fit Center 6533 is at 5.136549 1.348163 -2.485876 ESP Fit Center 6534 is at 5.038974 1.754590 -2.485876 ESP Fit Center 6535 is at 4.879022 2.140750 -2.485876 ESP Fit Center 6536 is at 4.660630 2.497133 -2.485876 ESP Fit Center 6537 is at 4.956597 0.931476 -2.835721 ESP Fit Center 6538 is at 4.921343 1.345681 -2.835721 ESP Fit Center 6539 is at 4.816595 1.747971 -2.835721 ESP Fit Center 6540 is at 4.645366 2.126772 -2.835721 ESP Fit Center 6541 is at 4.412582 2.471186 -2.835721 ESP Fit Center 6542 is at 0.475085 -0.440972 -2.835721 ESP Fit Center 6543 is at 4.816595 0.114980 -2.835721 ESP Fit Center 6544 is at 4.921343 0.517270 -2.835721 ESP Fit Center 6545 is at 4.698195 0.931476 -3.153340 ESP Fit Center 6546 is at 4.658574 1.346410 -3.153340 ESP Fit Center 6547 is at 4.541141 1.746348 -3.153340 ESP Fit Center 6548 is at 4.350142 2.116835 -3.153340 ESP Fit Center 6549 is at 0.556908 -0.073190 -3.153340 ESP Fit Center 6550 is at 0.782259 -0.423843 -3.153340 ESP Fit Center 6551 is at 1.069900 -0.725511 -3.153340 ESP Fit Center 6552 is at 1.409433 -0.967292 -3.153340 ESP Fit Center 6553 is at 1.788588 -1.140446 -3.153340 ESP Fit Center 6554 is at 2.193661 -1.238716 -3.153340 ESP Fit Center 6555 is at 4.350142 -0.253884 -3.153340 ESP Fit Center 6556 is at 4.541141 0.116603 -3.153340 ESP Fit Center 6557 is at 4.658574 0.516541 -3.153340 ESP Fit Center 6558 is at 4.398951 0.931476 -3.432814 ESP Fit Center 6559 is at 4.354687 1.338471 -3.432814 ESP Fit Center 6560 is at 4.223967 1.726436 -3.432814 ESP Fit Center 6561 is at 4.012901 2.077230 -3.432814 ESP Fit Center 6562 is at 0.883430 -0.044604 -3.432814 ESP Fit Center 6563 is at 1.131186 -0.370521 -3.432814 ESP Fit Center 6564 is at 1.443212 -0.635558 -3.432814 ESP Fit Center 6565 is at 1.804918 -0.827322 -3.432814 ESP Fit Center 6566 is at 2.199391 -0.936847 -3.432814 ESP Fit Center 6567 is at 2.608186 -0.959012 -3.432814 ESP Fit Center 6568 is at 3.012189 -0.892779 -3.432814 ESP Fit Center 6569 is at 3.731360 -0.511498 -3.432814 ESP Fit Center 6570 is at 4.012901 -0.214279 -3.432814 ESP Fit Center 6571 is at 4.223967 0.136515 -3.432814 ESP Fit Center 6572 is at 4.354687 0.524480 -3.432814 ESP Fit Center 6573 is at 4.064439 0.931476 -3.668939 ESP Fit Center 6574 is at 4.006636 1.352022 -3.668939 ESP Fit Center 6575 is at 3.837515 1.741378 -3.668939 ESP Fit Center 6576 is at 1.296546 -0.052234 -3.668939 ESP Fit Center 6577 is at 1.606786 -0.341978 -3.668939 ESP Fit Center 6578 is at 1.983693 -0.537275 -3.668939 ESP Fit Center 6579 is at 2.399314 -0.623642 -3.668939 ESP Fit Center 6580 is at 2.822825 -0.594674 -3.668939 ESP Fit Center 6581 is at 3.222814 -0.452517 -3.668939 ESP Fit Center 6582 is at 3.569618 -0.207716 -3.668939 ESP Fit Center 6583 is at 3.837515 0.121573 -3.668939 ESP Fit Center 6584 is at 4.006636 0.510929 -3.668939 ESP Fit Center 6585 is at 3.700890 0.931476 -3.857314 ESP Fit Center 6586 is at 3.628811 1.340259 -3.857314 ESP Fit Center 6587 is at 3.421266 1.699737 -3.857314 ESP Fit Center 6588 is at 1.590108 0.163214 -3.857314 ESP Fit Center 6589 is at 1.908085 -0.103601 -3.857314 ESP Fit Center 6590 is at 2.298142 -0.245570 -3.857314 ESP Fit Center 6591 is at 2.713232 -0.245570 -3.857314 ESP Fit Center 6592 is at 3.103289 -0.103601 -3.857314 ESP Fit Center 6593 is at 3.421266 0.163214 -3.857314 ESP Fit Center 6594 is at 3.628811 0.522692 -3.857314 ESP Fit Center 6595 is at 3.315077 0.931476 -3.994432 ESP Fit Center 6596 is at 3.206640 1.336171 -3.994432 ESP Fit Center 6597 is at 1.804735 0.526780 -3.994432 ESP Fit Center 6598 is at 2.100992 0.230523 -3.994432 ESP Fit Center 6599 is at 2.505687 0.122085 -3.994432 ESP Fit Center 6600 is at 2.910382 0.230523 -3.994432 ESP Fit Center 6601 is at 3.206640 0.526780 -3.994432 ESP Fit Center 6602 is at 2.914187 0.931476 -4.077738 ESP Fit Center 6603 is at 2.709937 1.285247 -4.077738 ESP Fit Center 6604 is at 2.301437 0.577704 -4.077738 ESP Fit Center 6605 is at 2.709937 0.577704 -4.077738 ESP Fit Center 6606 is at 2.505687 0.931476 -4.105681 ESP Fit Center 6607 is at 2.672389 2.761194 1.438038 ESP Fit Center 6608 is at 3.088638 2.802835 1.249663 ESP Fit Center 6609 is at 2.820741 3.132124 1.249663 ESP Fit Center 6610 is at 3.264024 3.138687 1.013538 ESP Fit Center 6611 is at 2.982483 3.435906 1.013538 ESP Fit Center 6612 is at 2.643631 3.665654 1.013538 ESP Fit Center 6613 is at 3.601265 3.178292 0.734064 ESP Fit Center 6614 is at 3.343603 3.505936 0.734064 ESP Fit Center 6615 is at 3.028590 3.778897 0.734064 ESP Fit Center 6616 is at 2.667611 3.987308 0.734064 ESP Fit Center 6617 is at 3.896489 3.188229 0.416445 ESP Fit Center 6618 is at 3.663706 3.532643 0.416445 ESP Fit Center 6619 is at 3.376064 3.832762 0.416445 ESP Fit Center 6620 is at 3.041840 4.079953 0.416445 ESP Fit Center 6621 is at 2.670648 4.267105 0.416445 ESP Fit Center 6622 is at 4.130145 3.202207 0.066600 ESP Fit Center 6623 is at 3.911753 3.558590 0.066600 ESP Fit Center 6624 is at 3.640299 3.876421 0.066600 ESP Fit Center 6625 is at 3.322468 4.147875 0.066600 ESP Fit Center 6626 is at 2.966085 4.366267 0.066600 ESP Fit Center 6627 is at 2.579925 4.526219 0.066600 ESP Fit Center 6628 is at 4.316316 3.192779 -0.308957 ESP Fit Center 6629 is at 4.114341 3.552660 -0.308957 ESP Fit Center 6630 is at 3.862119 3.879298 -0.308957 ESP Fit Center 6631 is at 3.565027 4.165731 -0.308957 ESP Fit Center 6632 is at 3.229395 4.405855 -0.308957 ESP Fit Center 6633 is at 2.862378 4.594551 -0.308957 ESP Fit Center 6634 is at 2.471798 4.727799 -0.308957 ESP Fit Center 6635 is at 4.247741 3.549439 -0.703228 ESP Fit Center 6636 is at 4.006876 3.880962 -0.703228 ESP Fit Center 6637 is at 3.722216 4.175736 -0.703228 ESP Fit Center 6638 is at 3.399301 4.428025 -0.703228 ESP Fit Center 6639 is at 3.044417 4.632917 -0.703228 ESP Fit Center 6640 is at 2.664471 4.786425 -0.703228 ESP Fit Center 6641 is at 2.266859 4.885561 -0.703228 ESP Fit Center 6642 is at 4.491058 3.210298 -1.108868 ESP Fit Center 6643 is at 4.295023 3.578984 -1.108868 ESP Fit Center 6644 is at 4.049586 3.916800 -1.108868 ESP Fit Center 6645 is at 1.861265 4.984115 -1.108868 ESP Fit Center 6646 is at 4.491058 3.210298 -1.518323 ESP Fit Center 6647 is at -0.012639 0.297053 -3.043637 ESP Fit Center 6648 is at 0.299418 0.022408 -3.043637 ESP Fit Center 6649 is at 0.033383 0.637614 -3.361255 ESP Fit Center 6650 is at 0.321023 0.335945 -3.361255 ESP Fit Center 6651 is at 0.660556 0.094165 -3.361255 ESP Fit Center 6652 is at 0.382309 3.294929 -3.640729 ESP Fit Center 6653 is at -0.037347 1.388410 -3.640729 ESP Fit Center 6654 is at 0.134553 1.016853 -3.640729 ESP Fit Center 6655 is at 0.382309 0.690936 -3.640729 ESP Fit Center 6656 is at 0.694335 0.425899 -3.640729 ESP Fit Center 6657 is at 1.056041 0.234134 -3.640729 ESP Fit Center 6658 is at 0.547669 2.976642 -3.876854 ESP Fit Center 6659 is at 0.327105 2.613941 -3.876854 ESP Fit Center 6660 is at 0.212577 2.205182 -3.876854 ESP Fit Center 6661 is at 0.212577 1.780682 -3.876854 ESP Fit Center 6662 is at 0.327105 1.371924 -3.876854 ESP Fit Center 6663 is at 0.547669 1.009223 -3.876854 ESP Fit Center 6664 is at 0.857909 0.719479 -3.876854 ESP Fit Center 6665 is at 1.234816 0.524181 -3.876854 ESP Fit Center 6666 is at 0.841231 2.761194 -4.065229 ESP Fit Center 6667 is at 0.633686 2.401716 -4.065229 ESP Fit Center 6668 is at 0.561607 1.992932 -4.065229 ESP Fit Center 6669 is at 0.633686 1.584149 -4.065229 ESP Fit Center 6670 is at 0.841231 1.224670 -4.065229 ESP Fit Center 6671 is at 1.159209 0.957856 -4.065229 ESP Fit Center 6672 is at 1.549265 0.815887 -4.065229 ESP Fit Center 6673 is at 1.964355 0.815887 -4.065229 ESP Fit Center 6674 is at 2.879934 1.584149 -4.065229 ESP Fit Center 6675 is at 1.055858 2.397628 -4.202347 ESP Fit Center 6676 is at 0.947420 1.992932 -4.202347 ESP Fit Center 6677 is at 1.055858 1.588237 -4.202347 ESP Fit Center 6678 is at 1.352115 1.291980 -4.202347 ESP Fit Center 6679 is at 1.756810 1.183542 -4.202347 ESP Fit Center 6680 is at 2.161505 1.291980 -4.202347 ESP Fit Center 6681 is at 2.457763 1.588237 -4.202347 ESP Fit Center 6682 is at 2.165310 1.992932 -4.285653 ESP Fit Center 6683 is at 1.552560 2.346704 -4.285653 ESP Fit Center 6684 is at 1.348310 1.992932 -4.285653 ESP Fit Center 6685 is at 1.552560 1.639161 -4.285653 ESP Fit Center 6686 is at 1.961060 1.639161 -4.285653 ESP Fit Center 6687 is at 1.756810 1.992932 -4.313596 ESP Fit Center 6688 is at 1.908998 3.087621 1.769018 ESP Fit Center 6689 is at 1.641102 3.416911 1.769018 ESP Fit Center 6690 is at 1.294298 3.661712 1.769018 ESP Fit Center 6691 is at 0.894308 3.803868 1.769018 ESP Fit Center 6692 is at 2.426171 2.684715 1.532894 ESP Fit Center 6693 is at 2.295450 3.072680 1.532894 ESP Fit Center 6694 is at 2.084385 3.423474 1.532894 ESP Fit Center 6695 is at 1.802844 3.720693 1.532894 ESP Fit Center 6696 is at 1.463991 3.950440 1.532894 ESP Fit Center 6697 is at 1.083672 4.101973 1.532894 ESP Fit Center 6698 is at 0.679670 4.168206 1.532894 ESP Fit Center 6699 is at 2.421626 3.463078 1.253419 ESP Fit Center 6700 is at 2.163963 3.790723 1.253419 ESP Fit Center 6701 is at 1.848950 4.063683 1.253419 ESP Fit Center 6702 is at 1.487971 4.272094 1.253419 ESP Fit Center 6703 is at 1.094074 4.408424 1.253419 ESP Fit Center 6704 is at 0.681494 4.467744 1.253419 ESP Fit Center 6705 is at 0.265144 4.447910 1.253419 ESP Fit Center 6706 is at 2.196425 4.117549 0.935801 ESP Fit Center 6707 is at 1.862200 4.364740 0.935801 ESP Fit Center 6708 is at 1.491008 4.551891 0.935801 ESP Fit Center 6709 is at 1.093527 4.673619 0.935801 ESP Fit Center 6710 is at 0.681190 4.726420 0.935801 ESP Fit Center 6711 is at 0.265861 4.708777 0.935801 ESP Fit Center 6712 is at -0.140512 4.621197 0.935801 ESP Fit Center 6713 is at 2.142828 4.432662 0.585955 ESP Fit Center 6714 is at 1.786445 4.651054 0.585955 ESP Fit Center 6715 is at 1.400286 4.811006 0.585955 ESP Fit Center 6716 is at 0.993858 4.908581 0.585955 ESP Fit Center 6717 is at 0.577171 4.941375 0.585955 ESP Fit Center 6718 is at 0.160483 4.908581 0.585955 ESP Fit Center 6719 is at -0.245944 4.811006 0.585955 ESP Fit Center 6720 is at 2.049756 4.690641 0.210399 ESP Fit Center 6721 is at 1.682739 4.879338 0.210399 ESP Fit Center 6722 is at 1.292158 5.012585 0.210399 ESP Fit Center 6723 is at 0.886339 5.087544 0.210399 ESP Fit Center 6724 is at 0.473931 5.102616 0.210399 ESP Fit Center 6725 is at 0.063723 5.057480 0.210399 ESP Fit Center 6726 is at -0.335542 4.953099 0.210399 ESP Fit Center 6727 is at 1.864777 4.917704 -0.183872 ESP Fit Center 6728 is at 1.484832 5.071212 -0.183872 ESP Fit Center 6729 is at 1.087219 5.170348 -0.183872 ESP Fit Center 6730 is at 0.679679 5.213182 -0.183872 ESP Fit Center 6731 is at 0.270144 5.198881 -0.183872 ESP Fit Center 6732 is at -0.133415 5.127722 -0.183872 ESP Fit Center 6733 is at -0.523143 5.001092 -0.183872 ESP Fit Center 6734 is at 1.889218 4.967815 -0.589513 ESP Fit Center 6735 is at 1.502060 5.124237 -0.589513 ESP Fit Center 6736 is at 1.096901 5.225255 -0.589513 ESP Fit Center 6737 is at 0.681625 5.268902 -0.589513 ESP Fit Center 6738 is at 0.264316 5.254329 -0.589513 ESP Fit Center 6739 is at -0.146903 5.181820 -0.589513 ESP Fit Center 6740 is at -0.544029 5.052786 -0.589513 ESP Fit Center 6741 is at -0.919332 4.869739 -0.589513 ESP Fit Center 6742 is at 1.502060 5.124237 -0.998967 ESP Fit Center 6743 is at 1.096901 5.225255 -0.998967 ESP Fit Center 6744 is at 0.681625 5.268902 -0.998967 ESP Fit Center 6745 is at 0.264316 5.254329 -0.998967 ESP Fit Center 6746 is at -0.146903 5.181820 -0.998967 ESP Fit Center 6747 is at -0.544029 5.052786 -0.998967 ESP Fit Center 6748 is at -0.919332 4.869739 -0.998967 ESP Fit Center 6749 is at 1.484832 5.071212 -1.404608 ESP Fit Center 6750 is at 1.087219 5.170348 -1.404608 ESP Fit Center 6751 is at 0.679679 5.213182 -1.404608 ESP Fit Center 6752 is at 0.270144 5.198881 -1.404608 ESP Fit Center 6753 is at -0.133415 5.127722 -1.404608 ESP Fit Center 6754 is at -0.523143 5.001092 -1.404608 ESP Fit Center 6755 is at -0.891455 4.821454 -1.404608 ESP Fit Center 6756 is at -1.231182 4.592305 -1.404608 ESP Fit Center 6757 is at 1.292158 5.012585 -1.798879 ESP Fit Center 6758 is at 0.886339 5.087544 -1.798879 ESP Fit Center 6759 is at 0.473931 5.102616 -1.798879 ESP Fit Center 6760 is at 0.063723 5.057480 -1.798879 ESP Fit Center 6761 is at -0.335542 4.953099 -1.798879 ESP Fit Center 6762 is at -0.715354 4.791696 -1.798879 ESP Fit Center 6763 is at -1.067618 4.576712 -1.798879 ESP Fit Center 6764 is at -1.384826 4.312730 -1.798879 ESP Fit Center 6765 is at -1.660218 4.005374 -1.798879 ESP Fit Center 6766 is at 0.993858 4.908581 -2.174435 ESP Fit Center 6767 is at 0.577171 4.941375 -2.174435 ESP Fit Center 6768 is at 0.160483 4.908581 -2.174435 ESP Fit Center 6769 is at -0.245944 4.811006 -2.174435 ESP Fit Center 6770 is at -0.632104 4.651054 -2.174435 ESP Fit Center 6771 is at -0.988487 4.432662 -2.174435 ESP Fit Center 6772 is at -1.306318 4.161208 -2.174435 ESP Fit Center 6773 is at -1.577772 3.843377 -2.174435 ESP Fit Center 6774 is at -1.796164 3.486993 -2.174435 ESP Fit Center 6775 is at -1.956116 3.100834 -2.174435 ESP Fit Center 6776 is at 0.681190 4.726420 -2.524281 ESP Fit Center 6777 is at 0.265861 4.708777 -2.524281 ESP Fit Center 6778 is at -0.140512 4.621197 -2.524281 ESP Fit Center 6779 is at -0.526238 4.466200 -2.524281 ESP Fit Center 6780 is at -0.880222 4.248243 -2.524281 ESP Fit Center 6781 is at -1.192279 3.973599 -2.524281 ESP Fit Center 6782 is at -1.453432 3.650167 -2.524281 ESP Fit Center 6783 is at -1.656168 3.287252 -2.524281 ESP Fit Center 6784 is at -1.794655 2.895295 -2.524281 ESP Fit Center 6785 is at -1.864910 2.485571 -2.524281 ESP Fit Center 6786 is at -1.864910 2.069867 -2.524281 ESP Fit Center 6787 is at -1.794655 1.660144 -2.524281 ESP Fit Center 6788 is at 0.681494 4.467744 -2.841900 ESP Fit Center 6789 is at 0.265144 4.447910 -2.841900 ESP Fit Center 6790 is at -0.139928 4.349641 -2.841900 ESP Fit Center 6791 is at -0.519083 4.176487 -2.841900 ESP Fit Center 6792 is at -0.858617 3.934706 -2.841900 ESP Fit Center 6793 is at -1.146257 3.633038 -2.841900 ESP Fit Center 6794 is at -1.371608 3.282384 -2.841900 ESP Fit Center 6795 is at -1.526525 2.895420 -2.841900 ESP Fit Center 6796 is at -1.605409 2.486130 -2.841900 ESP Fit Center 6797 is at -1.605409 2.069308 -2.841900 ESP Fit Center 6798 is at -1.526525 1.660018 -2.841900 ESP Fit Center 6799 is at -1.371608 1.273054 -2.841900 ESP Fit Center 6800 is at -1.146257 0.922401 -2.841900 ESP Fit Center 6801 is at -0.858617 0.620732 -2.841900 ESP Fit Center 6802 is at -0.519083 0.378952 -2.841900 ESP Fit Center 6803 is at -0.139928 0.205797 -2.841900 ESP Fit Center 6804 is at 0.270875 4.146042 -3.121374 ESP Fit Center 6805 is at -0.123599 4.036517 -3.121374 ESP Fit Center 6806 is at -0.485305 3.844753 -3.121374 ESP Fit Center 6807 is at -0.797330 3.579716 -3.121374 ESP Fit Center 6808 is at -1.045086 3.253799 -3.121374 ESP Fit Center 6809 is at -1.216987 2.882241 -3.121374 ESP Fit Center 6810 is at -1.304995 2.482417 -3.121374 ESP Fit Center 6811 is at -1.304995 2.073021 -3.121374 ESP Fit Center 6812 is at -1.216987 1.673197 -3.121374 ESP Fit Center 6813 is at -1.045086 1.301640 -3.121374 ESP Fit Center 6814 is at -0.797330 0.975723 -3.121374 ESP Fit Center 6815 is at -0.485305 0.710685 -3.121374 ESP Fit Center 6816 is at 0.470798 3.832837 -3.357498 ESP Fit Center 6817 is at 0.055176 3.746470 -3.357498 ESP Fit Center 6818 is at -0.321731 3.551172 -3.357498 ESP Fit Center 6819 is at -0.631971 3.261429 -3.357498 ESP Fit Center 6820 is at -0.852534 2.898727 -3.357498 ESP Fit Center 6821 is at -0.967063 2.489969 -3.357498 ESP Fit Center 6822 is at -0.967063 2.065469 -3.357498 ESP Fit Center 6823 is at -0.852534 1.656711 -3.357498 ESP Fit Center 6824 is at -0.631971 1.294010 -3.357498 ESP Fit Center 6825 is at -0.321731 1.004266 -3.357498 ESP Fit Center 6826 is at 0.369626 3.454764 -3.545874 ESP Fit Center 6827 is at -0.020431 3.312795 -3.545874 ESP Fit Center 6828 is at -0.338408 3.045981 -3.545874 ESP Fit Center 6829 is at -0.545953 2.686503 -3.545874 ESP Fit Center 6830 is at -0.618033 2.277719 -3.545874 ESP Fit Center 6831 is at -0.545953 1.868935 -3.545874 ESP Fit Center 6832 is at -0.338408 1.509457 -3.545874 ESP Fit Center 6833 is at 0.172475 2.978672 -3.682992 ESP Fit Center 6834 is at -0.123782 2.682414 -3.682992 ESP Fit Center 6835 is at -0.232220 2.277719 -3.682992 ESP Fit Center 6836 is at -0.123782 1.873024 -3.682992 ESP Fit Center 6837 is at 4.222547 -2.614729 2.600872 ESP Fit Center 6838 is at 4.014170 -2.975650 2.600872 ESP Fit Center 6839 is at 4.626640 -2.614729 2.492596 ESP Fit Center 6840 is at 3.805792 -3.435577 2.492596 ESP Fit Center 6841 is at 4.216216 -3.325604 2.492596 ESP Fit Center 6842 is at 4.516667 -3.025153 2.492596 ESP Fit Center 6843 is at 3.597414 -3.796498 2.315795 ESP Fit Center 6844 is at 4.014170 -3.796498 2.315795 ESP Fit Center 6845 is at 4.405792 -3.653959 2.315795 ESP Fit Center 6846 is at 4.725045 -3.386074 2.315795 ESP Fit Center 6847 is at 4.933423 -3.025153 2.315795 ESP Fit Center 6848 is at 3.700515 -4.153823 2.075840 ESP Fit Center 6849 is at 4.119661 -4.125152 2.075840 ESP Fit Center 6850 is at 4.515530 -3.984461 2.075840 ESP Fit Center 6851 is at 4.858760 -3.742182 2.075840 ESP Fit Center 6852 is at 5.123896 -3.416286 2.075840 ESP Fit Center 6853 is at 5.291275 -3.030942 2.075840 ESP Fit Center 6854 is at 3.278502 -4.375999 1.780024 ESP Fit Center 6855 is at 3.698892 -4.450125 1.780024 ESP Fit Center 6856 is at 4.125045 -4.425304 1.780024 ESP Fit Center 6857 is at 4.533987 -4.302875 1.780024 ESP Fit Center 6858 is at 4.903672 -4.089438 1.780024 ESP Fit Center 6859 is at 5.214170 -3.796498 1.780024 ESP Fit Center 6860 is at 5.448741 -3.439849 1.780024 ESP Fit Center 6861 is at 5.594741 -3.038718 1.780024 ESP Fit Center 6862 is at 3.284820 -4.626839 1.437334 ESP Fit Center 6863 is at 3.700520 -4.690522 1.437334 ESP Fit Center 6864 is at 4.120529 -4.669222 1.437334 ESP Fit Center 6865 is at 4.527652 -4.563810 1.437334 ESP Fit Center 6866 is at 4.905223 -4.378603 1.437334 ESP Fit Center 6867 is at 5.237783 -4.121182 1.437334 ESP Fit Center 6868 is at 5.511717 -3.802088 1.437334 ESP Fit Center 6869 is at 5.715810 -3.434382 1.437334 ESP Fit Center 6870 is at 3.068168 -4.745954 1.058182 ESP Fit Center 6871 is at 3.484835 -4.847036 1.058182 ESP Fit Center 6872 is at 3.913102 -4.867437 1.058182 ESP Fit Center 6873 is at 4.337490 -4.806419 1.058182 ESP Fit Center 6874 is at 4.742662 -4.666188 1.058182 ESP Fit Center 6875 is at 5.113972 -4.451811 1.058182 ESP Fit Center 6876 is at 5.438002 -4.171038 1.058182 ESP Fit Center 6877 is at 5.703039 -3.834016 1.058182 ESP Fit Center 6878 is at 5.899505 -3.452925 1.058182 ESP Fit Center 6879 is at 2.503726 -4.587275 0.654089 ESP Fit Center 6880 is at 2.876862 -4.788068 0.654089 ESP Fit Center 6881 is at 3.279855 -4.919009 0.654089 ESP Fit Center 6882 is at 3.699752 -4.975888 0.654089 ESP Fit Center 6883 is at 4.123057 -4.956877 0.654089 ESP Fit Center 6884 is at 4.536165 -4.862588 0.654089 ESP Fit Center 6885 is at 4.925799 -4.696050 0.654089 ESP Fit Center 6886 is at 5.279434 -4.462618 0.654089 ESP Fit Center 6887 is at 5.585705 -4.169792 0.654089 ESP Fit Center 6888 is at 5.834769 -3.826986 0.654089 ESP Fit Center 6889 is at 6.018619 -3.445217 0.654089 ESP Fit Center 6890 is at 2.263102 -4.453236 0.237334 ESP Fit Center 6891 is at 2.605792 -4.693190 0.237334 ESP Fit Center 6892 is at 2.984944 -4.869991 0.237334 ESP Fit Center 6893 is at 3.389036 -4.978267 0.237334 ESP Fit Center 6894 is at 3.805792 -5.014729 0.237334 ESP Fit Center 6895 is at 4.222547 -4.978267 0.237334 ESP Fit Center 6896 is at 4.626640 -4.869991 0.237334 ESP Fit Center 6897 is at 5.005792 -4.693190 0.237334 ESP Fit Center 6898 is at 5.348482 -4.453236 0.237334 ESP Fit Center 6899 is at 5.644299 -4.157419 0.237334 ESP Fit Center 6900 is at 5.884253 -3.814729 0.237334 ESP Fit Center 6901 is at 2.172439 -4.323082 -0.179422 ESP Fit Center 6902 is at 2.503726 -4.587275 -0.179422 ESP Fit Center 6903 is at 2.876862 -4.788068 -0.179422 ESP Fit Center 6904 is at 3.279855 -4.919009 -0.179422 ESP Fit Center 6905 is at 3.699752 -4.975888 -0.179422 ESP Fit Center 6906 is at 4.123057 -4.956877 -0.179422 ESP Fit Center 6907 is at 4.536165 -4.862588 -0.179422 ESP Fit Center 6908 is at 4.925799 -4.696050 -0.179422 ESP Fit Center 6909 is at 5.279434 -4.462618 -0.179422 ESP Fit Center 6910 is at 5.585705 -4.169792 -0.179422 ESP Fit Center 6911 is at 5.834769 -3.826986 -0.179422 ESP Fit Center 6912 is at 2.328909 -4.319142 -0.583515 ESP Fit Center 6913 is at 2.678161 -4.567843 -0.583515 ESP Fit Center 6914 is at 3.068168 -4.745954 -0.583515 ESP Fit Center 6915 is at 3.484835 -4.847036 -0.583515 ESP Fit Center 6916 is at 3.913102 -4.867437 -0.583515 ESP Fit Center 6917 is at 4.337490 -4.806419 -0.583515 ESP Fit Center 6918 is at 4.742662 -4.666188 -0.583515 ESP Fit Center 6919 is at 5.113972 -4.451811 -0.583515 ESP Fit Center 6920 is at 5.438002 -4.171038 -0.583515 ESP Fit Center 6921 is at 2.890450 -4.480781 -0.962666 ESP Fit Center 6922 is at 3.284820 -4.626839 -0.962666 ESP Fit Center 6923 is at 3.700520 -4.690522 -0.962666 ESP Fit Center 6924 is at 4.120529 -4.669222 -0.962666 ESP Fit Center 6925 is at 4.527652 -4.563810 -0.962666 ESP Fit Center 6926 is at 4.905223 -4.378603 -0.962666 ESP Fit Center 6927 is at 5.237783 -4.121182 -0.962666 ESP Fit Center 6928 is at 3.698892 -4.450125 -1.305357 ESP Fit Center 6929 is at 4.125045 -4.425304 -1.305357 ESP Fit Center 6930 is at -2.025130 4.438728 1.745916 ESP Fit Center 6931 is at -2.417093 4.269651 1.745916 ESP Fit Center 6932 is at -1.183103 4.731950 1.403226 ESP Fit Center 6933 is at -1.603112 4.753251 1.403226 ESP Fit Center 6934 is at -2.018812 4.689568 1.403226 ESP Fit Center 6935 is at -2.413182 4.543509 1.403226 ESP Fit Center 6936 is at -2.770079 4.321054 1.403226 ESP Fit Center 6937 is at -3.074889 4.031310 1.403226 ESP Fit Center 6938 is at -0.560970 4.728916 1.024074 ESP Fit Center 6939 is at -0.966142 4.869147 1.024074 ESP Fit Center 6940 is at -1.390530 4.930165 1.024074 ESP Fit Center 6941 is at -1.818797 4.909764 1.024074 ESP Fit Center 6942 is at -2.235464 4.808682 1.024074 ESP Fit Center 6943 is at -2.625471 4.630572 1.024074 ESP Fit Center 6944 is at -2.974723 4.381871 1.024074 ESP Fit Center 6945 is at -3.270596 4.071568 1.024074 ESP Fit Center 6946 is at -0.377833 4.758779 0.619981 ESP Fit Center 6947 is at -0.767467 4.925316 0.619981 ESP Fit Center 6948 is at -1.180575 5.019606 0.619981 ESP Fit Center 6949 is at -1.603880 5.038616 0.619981 ESP Fit Center 6950 is at -2.023777 4.981737 0.619981 ESP Fit Center 6951 is at -2.426770 4.850797 0.619981 ESP Fit Center 6952 is at -2.799906 4.650004 0.619981 ESP Fit Center 6953 is at -3.131193 4.385811 0.619981 ESP Fit Center 6954 is at -3.409983 4.066711 0.619981 ESP Fit Center 6955 is at -0.676992 4.932720 0.203226 ESP Fit Center 6956 is at -1.081085 5.040996 0.203226 ESP Fit Center 6957 is at -1.497840 5.077458 0.203226 ESP Fit Center 6958 is at -1.914596 5.040996 0.203226 ESP Fit Center 6959 is at -2.318688 4.932720 0.203226 ESP Fit Center 6960 is at -2.697840 4.755918 0.203226 ESP Fit Center 6961 is at -3.040530 4.515964 0.203226 ESP Fit Center 6962 is at -3.336347 4.220148 0.203226 ESP Fit Center 6963 is at -3.576301 3.877458 0.203226 ESP Fit Center 6964 is at -0.767467 4.925316 -0.213530 ESP Fit Center 6965 is at -1.180575 5.019606 -0.213530 ESP Fit Center 6966 is at -1.603880 5.038616 -0.213530 ESP Fit Center 6967 is at -2.023777 4.981737 -0.213530 ESP Fit Center 6968 is at -2.426770 4.850797 -0.213530 ESP Fit Center 6969 is at -2.799906 4.650004 -0.213530 ESP Fit Center 6970 is at -3.131193 4.385811 -0.213530 ESP Fit Center 6971 is at -3.409983 4.066711 -0.213530 ESP Fit Center 6972 is at -0.966142 4.869147 -0.617623 ESP Fit Center 6973 is at -1.390530 4.930165 -0.617623 ESP Fit Center 6974 is at -1.818797 4.909764 -0.617623 ESP Fit Center 6975 is at -2.235464 4.808682 -0.617623 ESP Fit Center 6976 is at -2.625471 4.630572 -0.617623 ESP Fit Center 6977 is at -2.974723 4.381871 -0.617623 ESP Fit Center 6978 is at -3.270596 4.071568 -0.617623 ESP Fit Center 6979 is at -3.502397 3.710879 -0.617623 ESP Fit Center 6980 is at -1.183103 4.731950 -0.996774 ESP Fit Center 6981 is at -1.603112 4.753251 -0.996774 ESP Fit Center 6982 is at -2.018812 4.689568 -0.996774 ESP Fit Center 6983 is at -2.413182 4.543509 -0.996774 ESP Fit Center 6984 is at -2.770079 4.321054 -0.996774 ESP Fit Center 6985 is at -3.074889 4.031310 -0.996774 ESP Fit Center 6986 is at -3.315135 3.686139 -0.996774 ESP Fit Center 6987 is at -3.480981 3.299672 -0.996774 ESP Fit Center 6988 is at -1.604740 4.512854 -1.339465 ESP Fit Center 6989 is at -2.025130 4.438728 -1.339465 ESP Fit Center 6990 is at -2.417093 4.269651 -1.339465 ESP Fit Center 6991 is at -2.759500 4.014739 -1.339465 ESP Fit Center 6992 is at -3.033890 3.687733 -1.339465 ESP Fit Center 6993 is at -3.225471 3.306264 -1.339465 ESP Fit Center 6994 is at -3.323915 2.890895 -1.339465 ESP Fit Center 6995 is at -1.603117 4.216551 -1.635281 ESP Fit Center 6996 is at -2.014456 4.131074 -1.635281 ESP Fit Center 6997 is at -2.387479 3.937789 -1.635281 ESP Fit Center 6998 is at -2.694522 3.651031 -1.635281 ESP Fit Center 6999 is at -2.912813 3.292067 -1.635281 ESP Fit Center 7000 is at -3.026162 2.887520 -1.635281 ESP Fit Center 7001 is at -2.097840 3.716688 -1.875235 ESP Fit Center 7002 is at -2.417093 3.448803 -1.875235 ESP Fit Center 7003 is at -2.625471 3.087882 -1.875235 ESP Fit Center 7004 is at -2.208716 3.087882 -2.052037 ESP Fit Center 7005 is at -2.216250 0.768794 4.507320 ESP Fit Center 7006 is at -1.807751 0.768794 4.507320 ESP Fit Center 7007 is at -1.202610 1.122565 4.424014 ESP Fit Center 7008 is at -2.712953 0.717870 4.424014 ESP Fit Center 7009 is at -2.416696 0.421612 4.424014 ESP Fit Center 7010 is at -2.012000 0.313175 4.424014 ESP Fit Center 7011 is at -1.607305 0.421612 4.424014 ESP Fit Center 7012 is at -1.311048 0.717870 4.424014 ESP Fit Center 7013 is at -0.816797 1.122565 4.286896 ESP Fit Center 7014 is at -3.135124 0.713781 4.286896 ESP Fit Center 7015 is at -2.927579 0.354303 4.286896 ESP Fit Center 7016 is at -2.609602 0.087488 4.286896 ESP Fit Center 7017 is at -2.219545 -0.054481 4.286896 ESP Fit Center 7018 is at -0.888877 0.713781 4.286896 ESP Fit Center 7019 is at -0.453249 1.122565 4.098520 ESP Fit Center 7020 is at -0.511051 1.543111 4.098520 ESP Fit Center 7021 is at -3.221142 0.138855 4.098520 ESP Fit Center 7022 is at -2.910902 -0.150888 4.098520 ESP Fit Center 7023 is at -2.533995 -0.346186 4.098520 ESP Fit Center 7024 is at -0.118737 1.122565 3.862396 ESP Fit Center 7025 is at -0.163000 1.529561 3.862396 ESP Fit Center 7026 is at -0.293721 1.917526 3.862396 ESP Fit Center 7027 is at -2.712770 -0.636233 3.862396 ESP Fit Center 7028 is at 0.180507 1.122565 3.582921 ESP Fit Center 7029 is at 0.140886 1.537500 3.582921 ESP Fit Center 7030 is at 0.023454 1.937438 3.582921 ESP Fit Center 7031 is at -0.167545 2.307924 3.582921 ESP Fit Center 7032 is at -2.729100 -0.949357 3.582921 ESP Fit Center 7033 is at 0.403655 1.536771 3.265303 ESP Fit Center 7034 is at 0.298907 1.939060 3.265303 ESP Fit Center 7035 is at 0.127678 2.317861 3.265303 ESP Fit Center 7036 is at -0.105105 2.662275 3.265303 ESP Fit Center 7037 is at -3.508504 3.714584 1.330535 ESP Fit Center 7038 is at 1.651459 -2.528134 3.948983 ESP Fit Center 7039 is at 2.068215 -2.528134 3.912522 ESP Fit Center 7040 is at 1.234704 -2.528134 3.912522 ESP Fit Center 7041 is at 1.443082 -2.889055 3.912522 ESP Fit Center 7042 is at 1.859837 -2.889055 3.912522 ESP Fit Center 7043 is at 2.472308 -2.528134 3.804246 ESP Fit Center 7044 is at 0.940584 -2.938558 3.804246 ESP Fit Center 7045 is at 1.241035 -3.239010 3.804246 ESP Fit Center 7046 is at 1.651459 -3.348982 3.804246 ESP Fit Center 7047 is at 2.061883 -3.239010 3.804246 ESP Fit Center 7048 is at 2.362335 -2.938558 3.804246 ESP Fit Center 7049 is at 2.851459 -2.528134 3.627444 ESP Fit Center 7050 is at 0.523828 -2.938558 3.627444 ESP Fit Center 7051 is at 0.732206 -3.299479 3.627444 ESP Fit Center 7052 is at 1.051459 -3.567365 3.627444 ESP Fit Center 7053 is at 1.443082 -3.709903 3.627444 ESP Fit Center 7054 is at 1.859837 -3.709903 3.627444 ESP Fit Center 7055 is at 2.251459 -3.567365 3.627444 ESP Fit Center 7056 is at 2.570713 -3.299479 3.627444 ESP Fit Center 7057 is at 2.779090 -2.938558 3.627444 ESP Fit Center 7058 is at 3.194150 -2.528134 3.387490 ESP Fit Center 7059 is at 0.236486 -3.142744 3.387490 ESP Fit Center 7060 is at 0.454777 -3.501707 3.387490 ESP Fit Center 7061 is at 0.761820 -3.788466 3.387490 ESP Fit Center 7062 is at 1.134844 -3.981751 3.387490 ESP Fit Center 7063 is at 1.546182 -4.067228 3.387490 ESP Fit Center 7064 is at 1.965329 -4.038558 3.387490 ESP Fit Center 7065 is at 2.361197 -3.897866 3.387490 ESP Fit Center 7066 is at 2.704427 -3.655588 3.387490 ESP Fit Center 7067 is at 2.969564 -3.329691 3.387490 ESP Fit Center 7068 is at 3.136942 -2.944347 3.387490 ESP Fit Center 7069 is at 3.489966 -2.528134 3.091674 ESP Fit Center 7070 is at -0.076172 -3.156940 3.091674 ESP Fit Center 7071 is at 0.115409 -3.538410 3.091674 ESP Fit Center 7072 is at 0.389799 -3.865415 3.091674 ESP Fit Center 7073 is at 0.732206 -4.120328 3.091674 ESP Fit Center 7074 is at 1.124170 -4.289404 3.091674 ESP Fit Center 7075 is at 1.544560 -4.363530 3.091674 ESP Fit Center 7076 is at 1.970713 -4.338710 3.091674 ESP Fit Center 7077 is at 2.379655 -4.216281 3.091674 ESP Fit Center 7078 is at 2.749339 -4.002843 3.091674 ESP Fit Center 7079 is at 3.059837 -3.709903 3.091674 ESP Fit Center 7080 is at 3.294409 -3.353254 3.091674 ESP Fit Center 7081 is at 3.440409 -2.952123 3.091674 ESP Fit Center 7082 is at -0.165836 -3.536815 2.748983 ESP Fit Center 7083 is at 0.074410 -3.881986 2.748983 ESP Fit Center 7084 is at 0.379221 -4.171731 2.748983 ESP Fit Center 7085 is at 0.736117 -4.394186 2.748983 ESP Fit Center 7086 is at 1.130488 -4.540245 2.748983 ESP Fit Center 7087 is at 1.546187 -4.603927 2.748983 ESP Fit Center 7088 is at 1.966196 -4.582627 2.748983 ESP Fit Center 7089 is at 2.373320 -4.477215 2.748983 ESP Fit Center 7090 is at 2.750890 -4.292008 2.748983 ESP Fit Center 7091 is at 3.083450 -4.034588 2.748983 ESP Fit Center 7092 is at 3.357384 -3.715493 2.748983 ESP Fit Center 7093 is at 3.561477 -3.347787 2.748983 ESP Fit Center 7094 is at 3.687374 -2.946525 2.748983 ESP Fit Center 7095 is at -0.353098 -3.561555 2.369832 ESP Fit Center 7096 is at -0.121297 -3.922245 2.369832 ESP Fit Center 7097 is at 0.174577 -4.232548 2.369832 ESP Fit Center 7098 is at 0.523828 -4.481249 2.369832 ESP Fit Center 7099 is at 0.913835 -4.659359 2.369832 ESP Fit Center 7100 is at 1.330502 -4.760441 2.369832 ESP Fit Center 7101 is at 1.758769 -4.780842 2.369832 ESP Fit Center 7102 is at 2.183158 -4.719824 2.369832 ESP Fit Center 7103 is at 2.588329 -4.579593 2.369832 ESP Fit Center 7104 is at 2.959640 -4.365217 2.369832 ESP Fit Center 7105 is at 3.283669 -4.084443 2.369832 ESP Fit Center 7106 is at 3.548707 -3.747421 2.369832 ESP Fit Center 7107 is at -0.260684 -3.917387 1.965739 ESP Fit Center 7108 is at 0.018106 -4.236488 1.965739 ESP Fit Center 7109 is at 0.349393 -4.500680 1.965739 ESP Fit Center 7110 is at 0.722529 -4.701473 1.965739 ESP Fit Center 7111 is at 1.125523 -4.832414 1.965739 ESP Fit Center 7112 is at 1.545420 -4.889293 1.965739 ESP Fit Center 7113 is at 1.968725 -4.870282 1.965739 ESP Fit Center 7114 is at 2.381833 -4.775993 1.965739 ESP Fit Center 7115 is at 2.771466 -4.609456 1.965739 ESP Fit Center 7116 is at 3.125102 -4.376023 1.965739 ESP Fit Center 7117 is at -0.187047 -4.070824 1.548983 ESP Fit Center 7118 is at 0.108769 -4.366641 1.548983 ESP Fit Center 7119 is at 0.451459 -4.606595 1.548983 ESP Fit Center 7120 is at 0.830611 -4.783396 1.548983 ESP Fit Center 7121 is at 1.234704 -4.891673 1.548983 ESP Fit Center 7122 is at 1.651459 -4.928134 1.548983 ESP Fit Center 7123 is at 2.068215 -4.891673 1.548983 ESP Fit Center 7124 is at 2.472308 -4.783396 1.548983 ESP Fit Center 7125 is at 2.851459 -4.606595 1.548983 ESP Fit Center 7126 is at 0.018106 -4.236488 1.132228 ESP Fit Center 7127 is at 0.349393 -4.500680 1.132228 ESP Fit Center 7128 is at 0.722529 -4.701473 1.132228 ESP Fit Center 7129 is at 1.125523 -4.832414 1.132228 ESP Fit Center 7130 is at 1.545420 -4.889293 1.132228 ESP Fit Center 7131 is at 1.968725 -4.870282 1.132228 ESP Fit Center 7132 is at 2.381833 -4.775993 1.132228 ESP Fit Center 7133 is at 2.771466 -4.609456 1.132228 ESP Fit Center 7134 is at 0.523828 -4.481249 0.728135 ESP Fit Center 7135 is at 0.913835 -4.659359 0.728135 ESP Fit Center 7136 is at 1.330502 -4.760441 0.728135 ESP Fit Center 7137 is at 1.758769 -4.780842 0.728135 ESP Fit Center 7138 is at 2.183158 -4.719824 0.728135 ESP Fit Center 7139 is at 1.130488 -4.540245 0.348983 ESP Fit Center 7140 is at 1.546187 -4.603927 0.348983 ESP Fit Center 7141 is at 1.966196 -4.582627 0.348983 ESP Fit Center 7142 is at 4.048915 3.947915 -1.170220 ESP Fit Center 7143 is at 3.783877 4.284938 -1.170220 ESP Fit Center 7144 is at 3.459848 4.565711 -1.170220 ESP Fit Center 7145 is at 3.088537 4.780087 -1.170220 ESP Fit Center 7146 is at 2.683366 4.920318 -1.170220 ESP Fit Center 7147 is at 2.258977 4.981336 -1.170220 ESP Fit Center 7148 is at 4.364495 3.559116 -1.574313 ESP Fit Center 7149 is at 4.180644 3.940886 -1.574313 ESP Fit Center 7150 is at 3.931581 4.283692 -1.574313 ESP Fit Center 7151 is at 3.625310 4.576517 -1.574313 ESP Fit Center 7152 is at 3.271674 4.809950 -1.574313 ESP Fit Center 7153 is at 2.882041 4.976487 -1.574313 ESP Fit Center 7154 is at 2.468933 5.070776 -1.574313 ESP Fit Center 7155 is at 2.045628 5.089787 -1.574313 ESP Fit Center 7156 is at 1.625731 5.032908 -1.574313 ESP Fit Center 7157 is at 4.515206 3.145384 -1.991069 ESP Fit Center 7158 is at 4.406930 3.549477 -1.991069 ESP Fit Center 7159 is at 4.230128 3.928628 -1.991069 ESP Fit Center 7160 is at 3.990174 4.271319 -1.991069 ESP Fit Center 7161 is at 3.694358 4.567135 -1.991069 ESP Fit Center 7162 is at 3.351667 4.807089 -1.991069 ESP Fit Center 7163 is at 2.972516 4.983891 -1.991069 ESP Fit Center 7164 is at 2.568423 5.092167 -1.991069 ESP Fit Center 7165 is at 2.151667 5.128628 -1.991069 ESP Fit Center 7166 is at 1.734912 5.092167 -1.991069 ESP Fit Center 7167 is at 1.330819 4.983891 -1.991069 ESP Fit Center 7168 is at 4.477223 3.150654 -2.407824 ESP Fit Center 7169 is at 4.364495 3.559116 -2.407824 ESP Fit Center 7170 is at 4.180644 3.940886 -2.407824 ESP Fit Center 7171 is at 3.931581 4.283692 -2.407824 ESP Fit Center 7172 is at 3.625310 4.576517 -2.407824 ESP Fit Center 7173 is at 3.271674 4.809950 -2.407824 ESP Fit Center 7174 is at 2.882041 4.976487 -2.407824 ESP Fit Center 7175 is at 2.468933 5.070776 -2.407824 ESP Fit Center 7176 is at 2.045628 5.089787 -2.407824 ESP Fit Center 7177 is at 1.625731 5.032908 -2.407824 ESP Fit Center 7178 is at 1.222738 4.901968 -2.407824 ESP Fit Center 7179 is at 4.406930 2.728628 -2.811917 ESP Fit Center 7180 is at 4.366174 3.155440 -2.811917 ESP Fit Center 7181 is at 4.245381 3.566825 -2.811917 ESP Fit Center 7182 is at 4.048915 3.947915 -2.811917 ESP Fit Center 7183 is at 3.783877 4.284938 -2.811917 ESP Fit Center 7184 is at 3.459848 4.565711 -2.811917 ESP Fit Center 7185 is at 3.088537 4.780087 -2.811917 ESP Fit Center 7186 is at 2.683366 4.920318 -2.811917 ESP Fit Center 7187 is at 2.258977 4.981336 -2.811917 ESP Fit Center 7188 is at 1.830710 4.960935 -2.811917 ESP Fit Center 7189 is at 1.414043 4.859853 -2.811917 ESP Fit Center 7190 is at 1.024036 4.681743 -2.811917 ESP Fit Center 7191 is at 4.230128 2.728628 -3.191069 ESP Fit Center 7192 is at 4.187582 3.147019 -3.191069 ESP Fit Center 7193 is at 4.061685 3.548282 -3.191069 ESP Fit Center 7194 is at 3.857592 3.915987 -3.191069 ESP Fit Center 7195 is at 3.583658 4.235082 -3.191069 ESP Fit Center 7196 is at 3.251098 4.492502 -3.191069 ESP Fit Center 7197 is at 2.873528 4.677710 -3.191069 ESP Fit Center 7198 is at 2.466404 4.783121 -3.191069 ESP Fit Center 7199 is at 2.046395 4.804422 -3.191069 ESP Fit Center 7200 is at 1.630696 4.740739 -3.191069 ESP Fit Center 7201 is at 1.236325 4.594680 -3.191069 ESP Fit Center 7202 is at 0.879429 4.372225 -3.191069 ESP Fit Center 7203 is at 0.574618 4.082481 -3.191069 ESP Fit Center 7204 is at 4.187582 2.310237 -3.191069 ESP Fit Center 7205 is at 3.990174 2.728628 -3.533759 ESP Fit Center 7206 is at 3.940617 3.152617 -3.533759 ESP Fit Center 7207 is at 3.794617 3.553749 -3.533759 ESP Fit Center 7208 is at 3.560045 3.910398 -3.533759 ESP Fit Center 7209 is at 3.249547 4.203337 -3.533759 ESP Fit Center 7210 is at 2.879863 4.416775 -3.533759 ESP Fit Center 7211 is at 2.470921 4.539204 -3.533759 ESP Fit Center 7212 is at 2.044768 4.564025 -3.533759 ESP Fit Center 7213 is at 1.624378 4.489898 -3.533759 ESP Fit Center 7214 is at 1.232414 4.320822 -3.533759 ESP Fit Center 7215 is at 0.890008 4.065910 -3.533759 ESP Fit Center 7216 is at 0.615617 3.738904 -3.533759 ESP Fit Center 7217 is at 3.940617 2.304640 -3.533759 ESP Fit Center 7218 is at 3.694358 2.728628 -3.829575 ESP Fit Center 7219 is at 3.637151 3.144841 -3.829575 ESP Fit Center 7220 is at 3.469772 3.530185 -3.829575 ESP Fit Center 7221 is at 3.204635 3.856082 -3.829575 ESP Fit Center 7222 is at 2.861405 4.098360 -3.829575 ESP Fit Center 7223 is at 2.465537 4.239052 -3.829575 ESP Fit Center 7224 is at 2.046390 4.267722 -3.829575 ESP Fit Center 7225 is at 1.635052 4.182245 -3.829575 ESP Fit Center 7226 is at 1.262028 3.988960 -3.829575 ESP Fit Center 7227 is at 0.954985 3.702202 -3.829575 ESP Fit Center 7228 is at 0.736694 3.343238 -3.829575 ESP Fit Center 7229 is at 3.469772 1.927071 -3.829575 ESP Fit Center 7230 is at 3.637151 2.312415 -3.829575 ESP Fit Center 7231 is at 3.351667 2.728628 -4.069530 ESP Fit Center 7232 is at 3.279299 3.139053 -4.069530 ESP Fit Center 7233 is at 3.070921 3.499973 -4.069530 ESP Fit Center 7234 is at 2.751667 3.767859 -4.069530 ESP Fit Center 7235 is at 2.360045 3.910398 -4.069530 ESP Fit Center 7236 is at 1.943290 3.910398 -4.069530 ESP Fit Center 7237 is at 1.551667 3.767859 -4.069530 ESP Fit Center 7238 is at 1.232414 3.499973 -4.069530 ESP Fit Center 7239 is at 1.024036 3.139053 -4.069530 ESP Fit Center 7240 is at 3.070921 1.957283 -4.069530 ESP Fit Center 7241 is at 3.279299 2.318204 -4.069530 ESP Fit Center 7242 is at 2.972516 2.728628 -4.246331 ESP Fit Center 7243 is at 2.862543 3.139053 -4.246331 ESP Fit Center 7244 is at 2.562092 3.439504 -4.246331 ESP Fit Center 7245 is at 2.151667 3.549477 -4.246331 ESP Fit Center 7246 is at 1.741243 3.439504 -4.246331 ESP Fit Center 7247 is at 1.440792 3.139053 -4.246331 ESP Fit Center 7248 is at 1.330819 2.728628 -4.246331 ESP Fit Center 7249 is at 2.562092 2.017753 -4.246331 ESP Fit Center 7250 is at 2.862543 2.318204 -4.246331 ESP Fit Center 7251 is at 2.568423 2.728628 -4.354607 ESP Fit Center 7252 is at 2.360045 3.089549 -4.354607 ESP Fit Center 7253 is at 1.943290 3.089549 -4.354607 ESP Fit Center 7254 is at 1.734912 2.728628 -4.354607 ESP Fit Center 7255 is at 1.943290 2.367707 -4.354607 ESP Fit Center 7256 is at 2.360045 2.367707 -4.354607 ESP Fit Center 7257 is at 2.151667 2.728628 -4.391069 ESP Fit Center 7258 is at 1.930352 -3.151050 -2.120213 ESP Fit Center 7259 is at 2.226225 -3.461353 -2.120213 ESP Fit Center 7260 is at 2.575477 -3.710054 -2.120213 ESP Fit Center 7261 is at 2.965484 -3.888165 -2.120213 ESP Fit Center 7262 is at 3.382151 -3.989247 -2.120213 ESP Fit Center 7263 is at 3.810418 -4.009648 -2.120213 ESP Fit Center 7264 is at 4.234806 -3.948630 -2.120213 ESP Fit Center 7265 is at 4.639978 -3.808399 -2.120213 ESP Fit Center 7266 is at 5.011288 -3.594022 -2.120213 ESP Fit Center 7267 is at 5.335318 -3.313249 -2.120213 ESP Fit Center 7268 is at 5.781569 -1.756940 -2.499365 ESP Fit Center 7269 is at 5.739023 -1.338549 -2.499365 ESP Fit Center 7270 is at 5.613126 -0.937287 -2.499365 ESP Fit Center 7271 is at 1.719967 -2.379154 -2.499365 ESP Fit Center 7272 is at 1.885813 -2.765621 -2.499365 ESP Fit Center 7273 is at 2.126059 -3.110792 -2.499365 ESP Fit Center 7274 is at 2.430870 -3.400536 -2.499365 ESP Fit Center 7275 is at 2.787766 -3.622991 -2.499365 ESP Fit Center 7276 is at 3.182136 -3.769050 -2.499365 ESP Fit Center 7277 is at 3.597836 -3.832733 -2.499365 ESP Fit Center 7278 is at 4.017845 -3.811433 -2.499365 ESP Fit Center 7279 is at 4.424968 -3.706021 -2.499365 ESP Fit Center 7280 is at 4.802539 -3.520814 -2.499365 ESP Fit Center 7281 is at 5.135099 -3.263393 -2.499365 ESP Fit Center 7282 is at 5.409033 -2.944298 -2.499365 ESP Fit Center 7283 is at 5.613126 -2.576593 -2.499365 ESP Fit Center 7284 is at 5.739023 -2.175331 -2.499365 ESP Fit Center 7285 is at 5.541615 -1.756940 -2.842055 ESP Fit Center 7286 is at 5.492057 -1.332951 -2.842055 ESP Fit Center 7287 is at 5.346058 -0.931820 -2.842055 ESP Fit Center 7288 is at 5.111486 -0.575171 -2.842055 ESP Fit Center 7289 is at 4.800988 -0.282231 -2.842055 ESP Fit Center 7290 is at 1.877033 -1.543502 -2.842055 ESP Fit Center 7291 is at 1.877033 -1.970377 -2.842055 ESP Fit Center 7292 is at 1.975477 -2.385746 -2.842055 ESP Fit Center 7293 is at 2.167058 -2.767216 -2.842055 ESP Fit Center 7294 is at 2.441448 -3.094221 -2.842055 ESP Fit Center 7295 is at 2.783855 -3.349133 -2.842055 ESP Fit Center 7296 is at 3.175818 -3.518210 -2.842055 ESP Fit Center 7297 is at 3.596208 -3.592336 -2.842055 ESP Fit Center 7298 is at 4.022361 -3.567515 -2.842055 ESP Fit Center 7299 is at 4.431303 -3.445086 -2.842055 ESP Fit Center 7300 is at 4.800988 -3.231649 -2.842055 ESP Fit Center 7301 is at 5.111486 -2.938709 -2.842055 ESP Fit Center 7302 is at 5.346058 -2.582060 -2.842055 ESP Fit Center 7303 is at 5.492057 -2.180929 -2.842055 ESP Fit Center 7304 is at 5.245798 -1.756940 -3.137872 ESP Fit Center 7305 is at 5.188591 -1.340727 -3.137872 ESP Fit Center 7306 is at 5.021212 -0.955383 -3.137872 ESP Fit Center 7307 is at 4.756076 -0.629486 -3.137872 ESP Fit Center 7308 is at 4.412846 -0.387208 -3.137872 ESP Fit Center 7309 is at 2.174786 -1.546877 -3.137872 ESP Fit Center 7310 is at 2.174786 -1.967003 -3.137872 ESP Fit Center 7311 is at 2.288135 -2.371549 -3.137872 ESP Fit Center 7312 is at 2.506426 -2.730513 -3.137872 ESP Fit Center 7313 is at 2.813469 -3.017271 -3.137872 ESP Fit Center 7314 is at 3.186492 -3.210557 -3.137872 ESP Fit Center 7315 is at 3.597831 -3.296034 -3.137872 ESP Fit Center 7316 is at 4.016978 -3.267363 -3.137872 ESP Fit Center 7317 is at 4.412846 -3.126672 -3.137872 ESP Fit Center 7318 is at 4.756076 -2.884393 -3.137872 ESP Fit Center 7319 is at 5.021212 -2.558497 -3.137872 ESP Fit Center 7320 is at 5.188591 -2.173153 -3.137872 ESP Fit Center 7321 is at 4.903108 -1.756940 -3.377826 ESP Fit Center 7322 is at 4.830739 -1.346516 -3.377826 ESP Fit Center 7323 is at 4.622361 -0.985595 -3.377826 ESP Fit Center 7324 is at 4.303108 -0.717709 -3.377826 ESP Fit Center 7325 is at 3.911486 -0.575171 -3.377826 ESP Fit Center 7326 is at 2.575477 -1.346516 -3.377826 ESP Fit Center 7327 is at 2.503108 -1.756940 -3.377826 ESP Fit Center 7328 is at 2.575477 -2.167364 -3.377826 ESP Fit Center 7329 is at 2.783855 -2.528285 -3.377826 ESP Fit Center 7330 is at 3.103108 -2.796170 -3.377826 ESP Fit Center 7331 is at 3.494730 -2.938709 -3.377826 ESP Fit Center 7332 is at 3.911486 -2.938709 -3.377826 ESP Fit Center 7333 is at 4.303108 -2.796170 -3.377826 ESP Fit Center 7334 is at 4.622361 -2.528285 -3.377826 ESP Fit Center 7335 is at 4.830739 -2.167364 -3.377826 ESP Fit Center 7336 is at 4.523956 -1.756940 -3.554627 ESP Fit Center 7337 is at 4.413984 -1.346516 -3.554627 ESP Fit Center 7338 is at 4.113532 -1.046064 -3.554627 ESP Fit Center 7339 is at 3.703108 -0.936091 -3.554627 ESP Fit Center 7340 is at 3.292684 -1.046064 -3.554627 ESP Fit Center 7341 is at 2.992232 -1.346516 -3.554627 ESP Fit Center 7342 is at 2.882260 -1.756940 -3.554627 ESP Fit Center 7343 is at 2.992232 -2.167364 -3.554627 ESP Fit Center 7344 is at 3.292684 -2.467815 -3.554627 ESP Fit Center 7345 is at 3.703108 -2.577788 -3.554627 ESP Fit Center 7346 is at 4.113532 -2.467815 -3.554627 ESP Fit Center 7347 is at 4.413984 -2.167364 -3.554627 ESP Fit Center 7348 is at 4.119864 -1.756940 -3.662904 ESP Fit Center 7349 is at 3.911486 -1.396019 -3.662904 ESP Fit Center 7350 is at 3.494730 -1.396019 -3.662904 ESP Fit Center 7351 is at 3.286352 -1.756940 -3.662904 ESP Fit Center 7352 is at 3.494730 -2.117861 -3.662904 ESP Fit Center 7353 is at 3.911486 -2.117861 -3.662904 ESP Fit Center 7354 is at 3.703108 -1.756940 -3.699365 ESP Fit Center 7355 is at 5.471254 1.644372 1.261168 ESP Fit Center 7356 is at 5.062312 1.766801 1.261168 ESP Fit Center 7357 is at 4.636159 1.791622 1.261168 ESP Fit Center 7358 is at 4.215769 1.717495 1.261168 ESP Fit Center 7359 is at 6.175050 1.462679 0.918478 ESP Fit Center 7360 is at 5.842490 1.720099 0.918478 ESP Fit Center 7361 is at 5.464919 1.905307 0.918478 ESP Fit Center 7362 is at 5.057796 2.010718 0.918478 ESP Fit Center 7363 is at 4.637787 2.032019 0.918478 ESP Fit Center 7364 is at 6.375269 1.512535 0.539326 ESP Fit Center 7365 is at 6.051239 1.793308 0.539326 ESP Fit Center 7366 is at 5.679929 2.007684 0.539326 ESP Fit Center 7367 is at 5.274757 2.147915 0.539326 ESP Fit Center 7368 is at 4.850369 2.208933 0.539326 ESP Fit Center 7369 is at 6.772036 1.168483 0.135234 ESP Fit Center 7370 is at 6.522972 1.511289 0.135234 ESP Fit Center 7371 is at 6.216701 1.804114 0.135234 ESP Fit Center 7372 is at 5.863066 2.037547 0.135234 ESP Fit Center 7373 is at 5.473433 2.204084 0.135234 ESP Fit Center 7374 is at 5.060325 2.298373 0.135234 ESP Fit Center 7375 is at 6.998321 0.777074 -0.281522 ESP Fit Center 7376 is at 6.821520 1.156225 -0.281522 ESP Fit Center 7377 is at 6.581566 1.498916 -0.281522 ESP Fit Center 7378 is at 6.285749 1.794732 -0.281522 ESP Fit Center 7379 is at 5.943059 2.034686 -0.281522 ESP Fit Center 7380 is at 5.563907 2.211488 -0.281522 ESP Fit Center 7381 is at 5.159815 2.319764 -0.281522 ESP Fit Center 7382 is at 6.955886 0.786713 -0.698278 ESP Fit Center 7383 is at 6.772036 1.168483 -0.698278 ESP Fit Center 7384 is at 6.522972 1.511289 -0.698278 ESP Fit Center 7385 is at 6.216701 1.804114 -0.698278 ESP Fit Center 7386 is at 5.863066 2.037547 -0.698278 ESP Fit Center 7387 is at 5.473433 2.204084 -0.698278 ESP Fit Center 7388 is at 6.957566 0.383037 -1.102370 ESP Fit Center 7389 is at 6.836772 0.794422 -1.102370 ESP Fit Center 7390 is at 6.640306 1.175512 -1.102370 ESP Fit Center 7391 is at 6.375269 1.512535 -1.102370 ESP Fit Center 7392 is at 6.051239 1.793308 -1.102370 ESP Fit Center 7393 is at 5.679929 2.007684 -1.102370 ESP Fit Center 7394 is at 5.274757 2.147915 -1.102370 ESP Fit Center 7395 is at 6.778974 0.374616 -1.481522 ESP Fit Center 7396 is at 6.653077 0.775879 -1.481522 ESP Fit Center 7397 is at 6.448984 1.143584 -1.481522 ESP Fit Center 7398 is at 6.175050 1.462679 -1.481522 ESP Fit Center 7399 is at 5.842490 1.720099 -1.481522 ESP Fit Center 7400 is at 5.464919 1.905307 -1.481522 ESP Fit Center 7401 is at 6.581566 -0.043775 -1.824212 ESP Fit Center 7402 is at 6.532008 0.380214 -1.824212 ESP Fit Center 7403 is at 6.386009 0.781346 -1.824212 ESP Fit Center 7404 is at 6.151437 1.137995 -1.824212 ESP Fit Center 7405 is at 5.840939 1.430934 -1.824212 ESP Fit Center 7406 is at 5.471254 1.644372 -1.824212 ESP Fit Center 7407 is at 6.285749 -0.043775 -2.120029 ESP Fit Center 7408 is at 6.228542 0.372438 -2.120029 ESP Fit Center 7409 is at 6.061163 0.757782 -2.120029 ESP Fit Center 7410 is at 5.796027 1.083679 -2.120029 ESP Fit Center 7411 is at 5.452797 1.325957 -2.120029 ESP Fit Center 7412 is at 5.943059 -0.043775 -2.359983 ESP Fit Center 7413 is at 5.870690 0.366650 -2.359983 ESP Fit Center 7414 is at 5.662312 0.727570 -2.359983 ESP Fit Center 7415 is at 5.343059 0.995456 -2.359983 ESP Fit Center 7416 is at 5.870690 -0.454199 -2.359983 ESP Fit Center 7417 is at 5.563907 -0.043775 -2.536784 ESP Fit Center 7418 is at 5.453935 0.366650 -2.536784 ESP Fit Center 7419 is at 5.153483 0.667101 -2.536784 ESP Fit Center 7420 is at 5.453935 -0.454199 -2.536784 ESP Fit Center 7421 is at 5.159815 -0.043775 -2.645061 ESP Fit Center 7422 is at -4.396279 2.181424 3.283837 ESP Fit Center 7423 is at -4.430058 2.513158 3.004362 ESP Fit Center 7424 is at -4.769591 2.271377 3.004362 ESP Fit Center 7425 is at 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2.226090 ESP Fit Center 7444 is at -1.284276 -2.360326 -1.481239 ESP Fit Center 7445 is at -1.012823 -2.042494 -1.481239 ESP Fit Center 7446 is at -0.794431 -1.686111 -1.481239 ESP Fit Center 7447 is at -3.885447 1.866641 -1.831085 ESP Fit Center 7448 is at -1.548511 -2.316667 -1.831085 ESP Fit Center 7449 is at -1.260870 -2.016547 -1.831085 ESP Fit Center 7450 is at -3.884864 1.595085 -2.148703 ESP Fit Center 7451 is at -1.580973 -1.989841 -2.148703 ESP Fit Center 7452 is at -6.534435 0.366121 1.121667 ESP Fit Center 7453 is at -3.987477 -3.402226 1.121667 ESP Fit Center 7454 is at -6.387322 0.877163 0.771821 ESP Fit Center 7455 is at -6.658776 0.559331 0.771821 ESP Fit Center 7456 is at -6.877168 0.202948 0.771821 ESP Fit Center 7457 is at -6.968927 0.377151 0.396265 ESP Fit Center 7458 is at -7.144094 0.003488 0.396265 ESP Fit Center 7459 is at -7.262987 -0.391699 0.396265 ESP Fit Center 7460 is at -7.263947 -0.001727 0.001994 ESP Fit Center 7461 is at -7.376899 -0.395637 0.001994 ESP Fit Center 7462 is at -7.433930 -0.801434 0.001994 ESP Fit Center 7463 is at -7.431435 -0.384045 -0.403647 ESP Fit Center 7464 is at -7.489549 -0.797545 -0.403647 ESP Fit Center 7465 is at -7.489549 -1.215108 -0.403647 ESP Fit Center 7466 is at -7.431435 -1.628607 -0.403647 ESP Fit Center 7467 is at -7.489549 -0.797545 -0.813101 ESP Fit Center 7468 is at -7.489549 -1.215108 -0.813101 ESP Fit Center 7469 is at -7.431435 -1.628607 -0.813101 ESP Fit Center 7470 is at -7.316339 -2.029995 -0.813101 ESP Fit Center 7471 is at -7.146501 -2.411458 -0.813101 ESP Fit Center 7472 is at -6.925226 -2.765571 -0.813101 ESP Fit Center 7473 is at -7.433930 -0.801434 -1.218742 ESP Fit Center 7474 is at -7.433930 -1.211219 -1.218742 ESP Fit Center 7475 is at -7.376899 -1.617016 -1.218742 ESP Fit Center 7476 is at -7.263947 -2.010926 -1.218742 ESP Fit Center 7477 is at -7.097273 -2.385283 -1.218742 ESP Fit Center 7478 is at -7.323075 -1.212668 -1.613013 ESP Fit Center 7479 is at -7.262987 -1.620954 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7533 is at -6.195264 -3.810217 -2.642471 ESP Fit Center 7534 is at -5.884259 -4.075841 -2.642471 ESP Fit Center 7535 is at -5.535530 -4.289542 -2.642471 ESP Fit Center 7536 is at -5.157664 -4.446059 -2.642471 ESP Fit Center 7537 is at -4.759966 -4.541538 -2.642471 ESP Fit Center 7538 is at -1.873350 -2.772618 -2.642471 ESP Fit Center 7539 is at -1.777871 -2.374919 -2.642471 ESP Fit Center 7540 is at -1.927357 -1.967181 -3.019516 ESP Fit Center 7541 is at -1.962236 -1.557376 -3.019516 ESP Fit Center 7542 is at -6.561840 -0.968374 -3.019516 ESP Fit Center 7543 is at -6.698856 -1.356167 -3.019516 ESP Fit Center 7544 is at -6.768363 -1.761538 -3.019516 ESP Fit Center 7545 is at -6.768363 -2.172825 -3.019516 ESP Fit Center 7546 is at -6.698856 -2.578196 -3.019516 ESP Fit Center 7547 is at -6.561840 -2.965989 -3.019516 ESP Fit Center 7548 is at -6.361257 -3.325048 -3.019516 ESP Fit Center 7549 is at -6.102878 -3.645044 -3.019516 ESP Fit Center 7550 is at -5.794137 -3.916771 -3.019516 ESP Fit Center 7551 is at -5.443914 -4.132411 -3.019516 ESP Fit Center 7552 is at -5.062285 -4.285762 -3.019516 ESP Fit Center 7553 is at -4.660230 -4.372412 -3.019516 ESP Fit Center 7554 is at -4.249313 -4.389868 -3.019516 ESP Fit Center 7555 is at -2.235281 -3.149779 -3.019516 ESP Fit Center 7556 is at -2.065872 -2.775002 -3.019516 ESP Fit Center 7557 is at -1.962236 -2.376987 -3.019516 ESP Fit Center 7558 is at -2.163100 -1.967181 -3.365287 ESP Fit Center 7559 is at -2.202660 -1.552886 -3.365287 ESP Fit Center 7560 is at -2.319912 -1.153565 -3.365287 ESP Fit Center 7561 is at -2.510616 -0.783649 -3.365287 ESP Fit Center 7562 is at -2.767881 -0.456510 -3.365287 ESP Fit Center 7563 is at -3.082409 -0.183970 -3.365287 ESP Fit Center 7564 is at -3.442831 0.024120 -3.365287 ESP Fit Center 7565 is at -3.836121 0.160239 -3.365287 ESP Fit Center 7566 is at -4.248065 0.219467 -3.365287 ESP Fit Center 7567 is at -5.785802 -0.312749 -3.365287 ESP Fit Center 7568 is at -6.072999 -0.613952 -3.365287 ESP Fit Center 7569 is at -6.298003 -0.964065 -3.365287 ESP Fit Center 7570 is at -6.452681 -1.350433 -3.365287 ESP Fit Center 7571 is at -6.531444 -1.759091 -3.365287 ESP Fit Center 7572 is at -6.531444 -2.175271 -3.365287 ESP Fit Center 7573 is at -6.452681 -2.583930 -3.365287 ESP Fit Center 7574 is at -6.298003 -2.970298 -3.365287 ESP Fit Center 7575 is at -6.072999 -3.320411 -3.365287 ESP Fit Center 7576 is at -5.785802 -3.621614 -3.365287 ESP Fit Center 7577 is at -5.446792 -3.863022 -3.365287 ESP Fit Center 7578 is at -5.068222 -4.035909 -3.365287 ESP Fit Center 7579 is at -4.663773 -4.134027 -3.365287 ESP Fit Center 7580 is at -4.248065 -4.153830 -3.365287 ESP Fit Center 7581 is at -3.836121 -4.094601 -3.365287 ESP Fit Center 7582 is at -3.442831 -3.958482 -3.365287 ESP Fit Center 7583 is at -3.082409 -3.750393 -3.365287 ESP Fit Center 7584 is at -2.767881 -3.477853 -3.365287 ESP Fit Center 7585 is at -2.510616 -3.150713 -3.365287 ESP Fit Center 7586 is at -2.319912 -2.780798 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7640 is at -2.828677 -2.375416 -3.932984 ESP Fit Center 7641 is at -3.137353 -1.967181 -4.142229 ESP Fit Center 7642 is at -3.210619 -1.551670 -4.142229 ESP Fit Center 7643 is at -3.421580 -1.186275 -4.142229 ESP Fit Center 7644 is at -3.744791 -0.915069 -4.142229 ESP Fit Center 7645 is at -4.141267 -0.770764 -4.142229 ESP Fit Center 7646 is at -4.563189 -0.770764 -4.142229 ESP Fit Center 7647 is at -4.959665 -0.915069 -4.142229 ESP Fit Center 7648 is at -5.282876 -1.186275 -4.142229 ESP Fit Center 7649 is at -5.493836 -1.551670 -4.142229 ESP Fit Center 7650 is at -5.567102 -1.967181 -4.142229 ESP Fit Center 7651 is at -5.493836 -2.382693 -4.142229 ESP Fit Center 7652 is at -5.282876 -2.748088 -4.142229 ESP Fit Center 7653 is at -4.959665 -3.019294 -4.142229 ESP Fit Center 7654 is at -4.563189 -3.163599 -4.142229 ESP Fit Center 7655 is at -4.141267 -3.163599 -4.142229 ESP Fit Center 7656 is at -3.744791 -3.019294 -4.142229 ESP Fit Center 7657 is at -3.421580 -2.748088 -4.142229 ESP Fit Center 7658 is at -3.210619 -2.382693 -4.142229 ESP Fit Center 7659 is at -3.526913 -1.967181 -4.295120 ESP Fit Center 7660 is at -3.637485 -1.554524 -4.295120 ESP Fit Center 7661 is at -3.939571 -1.252438 -4.295120 ESP Fit Center 7662 is at -4.352228 -1.141867 -4.295120 ESP Fit Center 7663 is at -4.764885 -1.252438 -4.295120 ESP Fit Center 7664 is at -5.066971 -1.554524 -4.295120 ESP Fit Center 7665 is at -5.177542 -1.967181 -4.295120 ESP Fit Center 7666 is at -5.066971 -2.379839 -4.295120 ESP Fit Center 7667 is at -4.764885 -2.681925 -4.295120 ESP Fit Center 7668 is at -4.352228 -2.792496 -4.295120 ESP Fit Center 7669 is at -3.939571 -2.681925 -4.295120 ESP Fit Center 7670 is at -3.637485 -2.379839 -4.295120 ESP Fit Center 7671 is at -3.934910 -1.967181 -4.388242 ESP Fit Center 7672 is at -4.143569 -1.605773 -4.388242 ESP Fit Center 7673 is at -4.560887 -1.605773 -4.388242 ESP Fit Center 7674 is at -4.769546 -1.967181 -4.388242 ESP Fit Center 7675 is at -4.560887 -2.328590 -4.388242 ESP Fit Center 7676 is at -4.143569 -2.328590 -4.388242 ESP Fit Center 7677 is at -4.352228 -1.967181 -4.419516 ESP Fit Center 7678 is at -1.031978 0.305284 4.318313 ESP Fit Center 7679 is at -1.657112 -0.055637 4.318313 ESP Fit Center 7680 is at -1.240356 -0.055637 4.318313 ESP Fit Center 7681 is at -0.627885 0.305284 4.210037 ESP Fit Center 7682 is at -1.859158 -0.405592 4.210037 ESP Fit Center 7683 is at -1.448734 -0.515565 4.210037 ESP Fit Center 7684 is at -1.038310 -0.405592 4.210037 ESP Fit Center 7685 is at -0.737858 -0.105140 4.210037 ESP Fit Center 7686 is at -0.248734 0.305284 4.033235 ESP Fit Center 7687 is at -0.321103 0.715708 4.033235 ESP Fit Center 7688 is at -2.048734 -0.733947 4.033235 ESP Fit Center 7689 is at -1.657112 -0.876486 4.033235 ESP Fit Center 7690 is at -1.240356 -0.876486 4.033235 ESP Fit Center 7691 is at -0.848734 -0.733947 4.033235 ESP Fit Center 7692 is at -0.529480 -0.466061 4.033235 ESP Fit Center 7693 is at -0.321103 -0.105140 4.033235 ESP Fit Center 7694 is at 0.036749 0.721497 3.793281 ESP Fit Center 7695 is at -2.338373 -0.955048 3.793281 ESP Fit Center 7696 is at -1.965349 -1.148333 3.793281 ESP Fit Center 7697 is at -1.554011 -1.233810 3.793281 ESP Fit Center 7698 is at -1.134864 -1.205140 3.793281 ESP Fit Center 7699 is at -2.367987 -1.286910 3.497464 ESP Fit Center 7700 is at -1.976023 -1.455986 3.497464 ESP Fit Center 7701 is at -1.555633 -1.530113 3.497464 ESP Fit Center 7702 is at -2.720972 -1.338313 3.154774 ESP Fit Center 7703 is at -2.364076 -1.560768 3.154774 ESP Fit Center 7704 is at -1.969705 -1.706827 3.154774 ESP Fit Center 7705 is at -2.186358 -1.825941 2.775623 ESP Fit Center 7706 is at -2.218742 1.822121 4.739731 ESP Fit Center 7707 is at -1.801986 1.822121 4.703270 ESP Fit Center 7708 is at -2.010364 2.183042 4.703270 ESP Fit Center 7709 is at -2.427120 2.183042 4.703270 ESP Fit Center 7710 is at -2.635498 1.822121 4.703270 ESP Fit Center 7711 is at -2.427120 1.461200 4.703270 ESP Fit Center 7712 is at 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ESP Fit Center 7731 is at -2.818742 2.861352 4.418192 ESP Fit Center 7732 is at -3.137995 2.593466 4.418192 ESP Fit Center 7733 is at -3.346373 2.232545 4.418192 ESP Fit Center 7734 is at -3.418742 1.822121 4.418192 ESP Fit Center 7735 is at -3.346373 1.411697 4.418192 ESP Fit Center 7736 is at -3.137995 1.050776 4.418192 ESP Fit Center 7737 is at -2.818742 0.782891 4.418192 ESP Fit Center 7738 is at -1.091111 1.411697 4.418192 ESP Fit Center 7739 is at -0.676052 1.822121 4.178238 ESP Fit Center 7740 is at -0.733259 2.238334 4.178238 ESP Fit Center 7741 is at -0.900638 2.623678 4.178238 ESP Fit Center 7742 is at -1.165774 2.949575 4.178238 ESP Fit Center 7743 is at -1.509004 3.191853 4.178238 ESP Fit Center 7744 is at -1.904872 3.332545 4.178238 ESP Fit Center 7745 is at -2.324019 3.361215 4.178238 ESP Fit Center 7746 is at -2.735358 3.275738 4.178238 ESP Fit Center 7747 is at -3.108381 3.082453 4.178238 ESP Fit Center 7748 is at -3.415424 2.795694 4.178238 ESP Fit Center 7749 is at 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ESP Fit Center 7768 is at -0.308724 2.641775 3.539731 ESP Fit Center 7769 is at -0.512817 3.009480 3.539731 ESP Fit Center 7770 is at -0.786751 3.328575 3.539731 ESP Fit Center 7771 is at -1.119311 3.585995 3.539731 ESP Fit Center 7772 is at -1.496882 3.771202 3.539731 ESP Fit Center 7773 is at -1.904005 3.876614 3.539731 ESP Fit Center 7774 is at -2.324014 3.897915 3.539731 ESP Fit Center 7775 is at -2.739714 3.834232 3.539731 ESP Fit Center 7776 is at -3.134084 3.688173 3.539731 ESP Fit Center 7777 is at -3.490980 3.465718 3.539731 ESP Fit Center 7778 is at -3.795791 3.175974 3.539731 ESP Fit Center 7779 is at -4.036037 2.830802 3.539731 ESP Fit Center 7780 is at -4.201883 2.444336 3.539731 ESP Fit Center 7781 is at -4.286539 2.032396 3.539731 ESP Fit Center 7782 is at -0.321495 3.041408 3.160580 ESP Fit Center 7783 is at -0.586532 3.378430 3.160580 ESP Fit Center 7784 is at -0.910562 3.659204 3.160580 ESP Fit Center 7785 is at -1.281872 3.873580 3.160580 ESP Fit Center 7786 is at 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ESP Fit Center 7805 is at -1.801986 4.185660 2.339731 ESP Fit Center 7806 is at -2.218742 4.222121 2.339731 ESP Fit Center 7807 is at -2.635498 4.185660 2.339731 ESP Fit Center 7808 is at -3.039590 4.077384 2.339731 ESP Fit Center 7809 is at -3.418742 3.900582 2.339731 ESP Fit Center 7810 is at -3.761432 3.660628 2.339731 ESP Fit Center 7811 is at -4.057249 3.364812 2.339731 ESP Fit Center 7812 is at -2.744679 4.126401 1.922976 ESP Fit Center 7813 is at -3.147672 3.995461 1.922976 ESP Fit Center 7814 is at -3.520808 3.794667 1.922976 ESP Fit Center 7815 is at -3.852095 3.530475 1.922976 ESP Fit Center 7816 is at -3.931272 0.237651 4.184953 ESP Fit Center 7817 is at -3.514516 0.237651 4.148492 ESP Fit Center 7818 is at -3.722894 0.598572 4.148492 ESP Fit Center 7819 is at -4.139650 0.598572 4.148492 ESP Fit Center 7820 is at -4.348028 0.237651 4.148492 ESP Fit Center 7821 is at -4.139650 -0.123270 4.148492 ESP Fit Center 7822 is at -3.722894 -0.123270 4.148492 ESP Fit Center 7823 is at 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3.863414 ESP Fit Center 7842 is at -3.331272 -0.801580 3.863414 ESP Fit Center 7843 is at -3.012019 -0.533694 3.863414 ESP Fit Center 7844 is at -4.447887 1.691268 3.623460 ESP Fit Center 7845 is at -4.820911 1.497982 3.623460 ESP Fit Center 7846 is at -5.127954 1.211224 3.623460 ESP Fit Center 7847 is at -5.346245 0.852260 3.623460 ESP Fit Center 7848 is at -5.459594 0.447714 3.623460 ESP Fit Center 7849 is at -5.459594 0.027588 3.623460 ESP Fit Center 7850 is at -5.346245 -0.376959 3.623460 ESP Fit Center 7851 is at -5.127954 -0.735922 3.623460 ESP Fit Center 7852 is at -4.820911 -1.022681 3.623460 ESP Fit Center 7853 is at -4.447887 -1.215966 3.623460 ESP Fit Center 7854 is at -4.036549 -1.301443 3.623460 ESP Fit Center 7855 is at -3.617402 -1.272773 3.623460 ESP Fit Center 7856 is at -3.221534 -1.132081 3.623460 ESP Fit Center 7857 is at -2.878304 -0.889803 3.623460 ESP Fit Center 7858 is at -4.850525 1.829844 3.327644 ESP Fit Center 7859 is at -5.192932 1.574932 3.327644 ESP Fit Center 7860 is at -5.467322 1.247927 3.327644 ESP Fit Center 7861 is at -5.658903 0.866457 3.327644 ESP Fit Center 7862 is at -5.757347 0.451089 3.327644 ESP Fit Center 7863 is at -5.757347 0.024213 3.327644 ESP Fit Center 7864 is at -5.658903 -0.391155 3.327644 ESP Fit Center 7865 is at -5.467322 -0.772625 3.327644 ESP Fit Center 7866 is at -5.192932 -1.099630 3.327644 ESP Fit Center 7867 is at -4.850525 -1.354543 3.327644 ESP Fit Center 7868 is at -4.458562 -1.523619 3.327644 ESP Fit Center 7869 is at -4.038172 -1.597745 3.327644 ESP Fit Center 7870 is at -3.612019 -1.572925 3.327644 ESP Fit Center 7871 is at -3.203077 -1.450495 3.327644 ESP Fit Center 7872 is at -2.833392 -1.237058 3.327644 ESP Fit Center 7873 is at -5.203510 1.881247 2.984953 ESP Fit Center 7874 is at -5.508321 1.591503 2.984953 ESP Fit Center 7875 is at -5.748567 1.246332 2.984953 ESP Fit Center 7876 is at -5.914413 0.859866 2.984953 ESP Fit Center 7877 is at -5.999069 0.447925 2.984953 ESP Fit Center 7878 is at 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-1.466763 2.605802 ESP Fit Center 7897 is at -5.058903 -1.715463 2.605802 ESP Fit Center 7898 is at -4.668896 -1.893574 2.605802 ESP Fit Center 7899 is at -4.252229 -1.994656 2.605802 ESP Fit Center 7900 is at -3.823962 -2.015057 2.605802 ESP Fit Center 7901 is at -3.399574 -1.954039 2.605802 ESP Fit Center 7902 is at -6.060747 1.263152 2.201709 ESP Fit Center 7903 is at -6.209635 0.866439 2.201709 ESP Fit Center 7904 is at -6.285296 0.449517 2.201709 ESP Fit Center 7905 is at -6.285296 0.025785 2.201709 ESP Fit Center 7906 is at -6.209635 -0.391137 2.201709 ESP Fit Center 7907 is at -6.186534 1.058499 1.784953 ESP Fit Center 7908 is at -6.294811 0.654407 1.784953 ESP Fit Center 7909 is at -6.331272 0.237651 1.784953 ESP Fit Center 7910 is at -4.415030 3.213799 2.079563 ESP Fit Center 7911 is at -4.806994 3.044722 2.079563 ESP Fit Center 7912 is at -5.149400 2.789810 2.079563 ESP Fit Center 7913 is at -5.423791 2.462805 2.079563 ESP Fit Center 7914 is at -3.993013 3.528322 1.736873 ESP Fit Center 7915 is at -4.408712 3.464639 1.736873 ESP Fit Center 7916 is at -4.803083 3.318580 1.736873 ESP Fit Center 7917 is at -5.159979 3.096125 1.736873 ESP Fit Center 7918 is at -5.464790 2.806381 1.736873 ESP Fit Center 7919 is at -5.705036 2.461210 1.736873 ESP Fit Center 7920 is at -5.870882 2.074743 1.736873 ESP Fit Center 7921 is at -3.780431 3.705237 1.357721 ESP Fit Center 7922 is at -4.208698 3.684836 1.357721 ESP Fit Center 7923 is at -4.625365 3.583753 1.357721 ESP Fit Center 7924 is at -5.015372 3.405643 1.357721 ESP Fit Center 7925 is at -5.364623 3.156942 1.357721 ESP Fit Center 7926 is at -5.660497 2.846639 1.357721 ESP Fit Center 7927 is at -5.892298 2.485950 1.357721 ESP Fit Center 7928 is at -6.051649 2.087909 1.357721 ESP Fit Center 7929 is at -6.132791 1.666905 1.357721 ESP Fit Center 7930 is at -3.570475 3.794677 0.953629 ESP Fit Center 7931 is at -3.993780 3.813687 0.953629 ESP Fit Center 7932 is at -4.413677 3.756808 0.953629 ESP Fit Center 7933 is at 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ESP Fit Center 7952 is at -4.816670 3.625868 0.120117 ESP Fit Center 7953 is at -5.189807 3.425075 0.120117 ESP Fit Center 7954 is at -5.521094 3.160882 0.120117 ESP Fit Center 7955 is at -5.799884 2.841782 0.120117 ESP Fit Center 7956 is at -6.017215 2.478030 0.120117 ESP Fit Center 7957 is at -6.166104 2.081317 0.120117 ESP Fit Center 7958 is at -6.241764 1.664395 0.120117 ESP Fit Center 7959 is at -3.780431 3.705237 -0.283975 ESP Fit Center 7960 is at -4.208698 3.684836 -0.283975 ESP Fit Center 7961 is at -4.625365 3.583753 -0.283975 ESP Fit Center 7962 is at -5.015372 3.405643 -0.283975 ESP Fit Center 7963 is at -5.364623 3.156942 -0.283975 ESP Fit Center 7964 is at -5.660497 2.846639 -0.283975 ESP Fit Center 7965 is at -5.892298 2.485950 -0.283975 ESP Fit Center 7966 is at -6.051649 2.087909 -0.283975 ESP Fit Center 7967 is at -3.993013 3.528322 -0.663127 ESP Fit Center 7968 is at -4.408712 3.464639 -0.663127 ESP Fit Center 7969 is at -4.803083 3.318580 -0.663127 ESP Fit Center 7970 is at -5.159979 3.096125 -0.663127 ESP Fit Center 7971 is at -5.464790 2.806381 -0.663127 ESP Fit Center 7972 is at -5.705036 2.461210 -0.663127 ESP Fit Center 7973 is at -5.870882 2.074743 -0.663127 ESP Fit Center 7974 is at -3.568487 3.263104 -1.005817 ESP Fit Center 7975 is at -3.994640 3.287925 -1.005817 ESP Fit Center 7976 is at -4.415030 3.213799 -1.005817 ESP Fit Center 7977 is at -4.806994 3.044722 -1.005817 ESP Fit Center 7978 is at -5.149400 2.789810 -1.005817 ESP Fit Center 7979 is at -5.423791 2.462805 -1.005817 ESP Fit Center 7980 is at -3.573871 2.962952 -1.301634 ESP Fit Center 7981 is at -3.993018 2.991623 -1.301634 ESP Fit Center 7982 is at -4.404356 2.906145 -1.301634 ESP Fit Center 7983 is at -4.777380 2.712860 -1.301634 ESP Fit Center 7984 is at -5.084423 2.426102 -1.301634 ESP Fit Center 7985 is at -3.287741 2.491759 -1.541588 ESP Fit Center 7986 is at -3.679363 2.634298 -1.541588 ESP Fit Center 7987 is at -4.096118 2.634298 -1.541588 ESP Fit Center 7988 is at 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-0.071601 ESP Fit Center 8314 is at -3.576740 -4.772503 -0.071601 ESP Fit Center 8315 is at -3.169616 -4.667091 -0.071601 ESP Fit Center 8316 is at -2.792046 -4.481884 -0.071601 ESP Fit Center 8317 is at -2.459486 -4.224464 -0.071601 ESP Fit Center 8318 is at -2.185552 -3.905369 -0.071601 ESP Fit Center 8319 is at -5.368359 -4.422424 -0.450753 ESP Fit Center 8320 is at -5.019108 -4.671125 -0.450753 ESP Fit Center 8321 is at -4.629101 -4.849235 -0.450753 ESP Fit Center 8322 is at -4.212434 -4.950317 -0.450753 ESP Fit Center 8323 is at -3.784167 -4.970718 -0.450753 ESP Fit Center 8324 is at -3.359778 -4.909700 -0.450753 ESP Fit Center 8325 is at -2.954607 -4.769469 -0.450753 ESP Fit Center 8326 is at -2.583296 -4.555093 -0.450753 ESP Fit Center 8327 is at -2.259267 -4.274319 -0.450753 ESP Fit Center 8328 is at -1.994229 -3.937297 -0.450753 ESP Fit Center 8329 is at -1.797764 -3.556206 -0.450753 ESP Fit Center 8330 is at -5.524830 -4.426364 -0.854846 ESP Fit Center 8331 is at -5.193543 -4.690556 -0.854846 ESP Fit Center 8332 is at -4.820407 -4.891350 -0.854846 ESP Fit Center 8333 is at -4.417414 -5.022290 -0.854846 ESP Fit Center 8334 is at -3.997516 -5.079169 -0.854846 ESP Fit Center 8335 is at -3.574211 -5.060158 -0.854846 ESP Fit Center 8336 is at -3.161103 -4.965869 -0.854846 ESP Fit Center 8337 is at -2.771470 -4.799332 -0.854846 ESP Fit Center 8338 is at -2.417834 -4.565899 -0.854846 ESP Fit Center 8339 is at -2.111563 -4.273074 -0.854846 ESP Fit Center 8340 is at -1.862500 -3.930267 -0.854846 ESP Fit Center 8341 is at -1.678649 -3.548498 -0.854846 ESP Fit Center 8342 is at -1.565921 -3.140036 -0.854846 ESP Fit Center 8343 is at -5.434167 -4.556517 -1.271601 ESP Fit Center 8344 is at -5.091477 -4.796471 -1.271601 ESP Fit Center 8345 is at -4.712325 -4.973272 -1.271601 ESP Fit Center 8346 is at -4.308232 -5.081549 -1.271601 ESP Fit Center 8347 is at -3.891477 -5.118010 -1.271601 ESP Fit Center 8348 is at -3.474721 -5.081549 -1.271601 ESP Fit Center 8349 is at -3.070628 -4.973272 -1.271601 ESP Fit Center 8350 is at -2.691477 -4.796471 -1.271601 ESP Fit Center 8351 is at -2.348786 -4.556517 -1.271601 ESP Fit Center 8352 is at -2.052970 -4.260700 -1.271601 ESP Fit Center 8353 is at -1.813016 -3.918010 -1.271601 ESP Fit Center 8354 is at -1.636214 -3.538858 -1.271601 ESP Fit Center 8355 is at -1.527938 -3.134766 -1.271601 ESP Fit Center 8356 is at -1.527938 -2.718010 -1.688357 ESP Fit Center 8357 is at -5.193543 -4.690556 -1.688357 ESP Fit Center 8358 is at -4.820407 -4.891350 -1.688357 ESP Fit Center 8359 is at -4.417414 -5.022290 -1.688357 ESP Fit Center 8360 is at -3.997516 -5.079169 -1.688357 ESP Fit Center 8361 is at -3.574211 -5.060158 -1.688357 ESP Fit Center 8362 is at -3.161103 -4.965869 -1.688357 ESP Fit Center 8363 is at -2.771470 -4.799332 -1.688357 ESP Fit Center 8364 is at -2.417834 -4.565899 -1.688357 ESP Fit Center 8365 is at -2.111563 -4.273074 -1.688357 ESP Fit Center 8366 is at -1.862500 -3.930267 -1.688357 ESP Fit Center 8367 is at -1.678649 -3.548498 -1.688357 ESP Fit Center 8368 is at -1.565921 -3.140036 -1.688357 ESP Fit Center 8369 is at -1.636214 -2.718010 -2.092450 ESP Fit Center 8370 is at -5.019108 -4.671125 -2.092450 ESP Fit Center 8371 is at -4.629101 -4.849235 -2.092450 ESP Fit Center 8372 is at -4.212434 -4.950317 -2.092450 ESP Fit Center 8373 is at -3.784167 -4.970718 -2.092450 ESP Fit Center 8374 is at -3.359778 -4.909700 -2.092450 ESP Fit Center 8375 is at -2.954607 -4.769469 -2.092450 ESP Fit Center 8376 is at -2.583296 -4.555093 -2.092450 ESP Fit Center 8377 is at -2.259267 -4.274319 -2.092450 ESP Fit Center 8378 is at -1.994229 -3.937297 -2.092450 ESP Fit Center 8379 is at -1.797764 -3.556206 -2.092450 ESP Fit Center 8380 is at -1.676970 -3.144821 -2.092450 ESP Fit Center 8381 is at -4.412448 -4.730121 -2.471601 ESP Fit Center 8382 is at -3.996749 -4.793803 -2.471601 ESP Fit Center 8383 is at -3.576740 -4.772503 -2.471601 ESP Fit Center 8384 is at -3.169616 -4.667091 -2.471601 ESP Fit Center 8385 is at -2.792046 -4.481884 -2.471601 ESP Fit Center 8386 is at -2.459486 -4.224464 -2.471601 ESP Fit Center 8387 is at -2.185552 -3.905369 -2.471601 ESP Fit Center 8388 is at -1.981459 -3.537663 -2.471601 ESP Fit Center 8389 is at -1.855562 -3.136401 -2.471601 ESP Fit Center 8390 is at -3.998376 -4.553406 -2.814292 ESP Fit Center 8391 is at -3.572223 -4.528586 -2.814292 ESP Fit Center 8392 is at -3.163281 -4.406157 -2.814292 ESP Fit Center 8393 is at -2.793597 -4.192719 -2.814292 ESP Fit Center 8394 is at -2.483099 -3.899779 -2.814292 ESP Fit Center 8395 is at -2.248527 -3.543130 -2.814292 ESP Fit Center 8396 is at -2.102527 -3.141999 -2.814292 ESP Fit Center 8397 is at -3.577607 -4.228434 -3.110108 ESP Fit Center 8398 is at -3.181739 -4.087742 -3.110108 ESP Fit Center 8399 is at -2.838509 -3.845464 -3.110108 Entering OneElI... OneElI was handed 2147312867 working-precision words. Calculate electrostatic properties NBasis = 285 MinDer = 0 MaxDer = 0 NGrid = 8399 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 18.61 Shift= 9.616144 5.136295 3.762575 Box 1 Number 0 centers from 1 to 98: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.25D+01 NSMCal= 4851 NSMKep= 2268 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 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs PRISM was handed 178743616 working-precision words and 2268 shell-pairs IPart= 10 NShTot= 1461426 NBatch= 1418 AvBLen= 1030.6 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 11 NShTot= 1436229 NBatch= 1388 AvBLen= 1034.7 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 9 NShTot= 1486623 NBatch= 1442 AvBLen= 1030.9 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 8 NShTot= 1520219 NBatch= 1474 AvBLen= 1031.4 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 7 NShTot= 1545416 NBatch= 1507 AvBLen= 1025.5 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 5 NShTot= 1579012 NBatch= 1542 AvBLen= 1024.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 6 NShTot= 1553815 NBatch= 1517 AvBLen= 1024.3 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 4 NShTot= 1621007 NBatch= 1626 AvBLen= 996.9 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 3 NShTot= 1671401 NBatch= 1683 AvBLen= 993.1 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 2 NShTot= 1696598 NBatch= 1707 AvBLen= 993.9 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 1 NShTot= 1730194 NBatch= 1753 AvBLen= 987.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 0 NShTot= 1746992 NBatch= 1777 AvBLen= 983.1 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 8367 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00194 RRMS= 0.12905: ESP charges: 1 1 C 0.342980 2 O -0.642386 3 N -0.728476 4 C 0.807571 5 C -0.212064 6 N -0.467434 7 C 0.181325 8 N -0.289400 9 C 0.652354 10 N -0.821363 11 C 0.674445 12 N -0.886152 13 H 0.075993 14 H 0.378685 15 C 0.489676 16 H 0.145771 17 H 0.049988 18 H 0.011778 19 H 0.430771 20 C -0.241709 21 C 0.058377 22 C 0.343771 23 O -0.722685 24 H -0.043653 25 H -0.050993 26 H 0.033375 27 H 0.034207 28 H 0.008233 29 H -0.015138 30 H -0.043776 31 H 0.025068 32 H 0.420863 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.430751 2 O -0.211615 3 N -0.349791 4 C 0.807571 5 C -0.212064 6 N -0.467434 7 C 0.327096 8 N -0.289400 9 C 0.652354 10 N -0.821363 11 C 0.724433 12 N -0.886152 15 C 0.395030 20 C -0.174127 21 C 0.051471 22 C 0.325063 23 O -0.301822 Charge= 0.00000 Dipole= -0.3237 -1.4253 1.7123 Tot= 2.2513 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.611735 2 Atom -22.295613 3 Atom -18.309504 4 Atom -14.619424 5 Atom -14.706664 6 Atom -18.346383 7 Atom -14.642906 8 Atom -18.273473 9 Atom -14.650191 10 Atom -18.354467 11 Atom -14.651242 12 Atom -18.363297 13 Atom -1.083105 14 Atom -1.019769 15 Atom -14.689011 16 Atom -1.056091 17 Atom -1.103471 18 Atom -1.095966 19 Atom -0.980482 20 Atom -14.726407 21 Atom -14.738670 22 Atom -14.683734 23 Atom -22.319009 24 Atom -1.112415 25 Atom -1.117234 26 Atom -1.119090 27 Atom -1.120972 28 Atom -1.132217 29 Atom -1.127808 30 Atom -1.131691 31 Atom -1.129452 32 Atom -1.002632 33 Fit 0.008972 34 Fit 0.025077 35 Fit 0.013398 36 Fit 0.004670 37 Fit 0.035713 38 Fit 0.008625 39 Fit -0.004206 40 Fit 0.029654 41 Fit 0.032010 42 Fit 0.032500 43 Fit 0.019881 44 Fit 0.013409 45 Fit 0.004453 46 Fit 0.012468 47 Fit 0.005217 48 Fit -0.034820 49 Fit -0.038475 50 Fit -0.038145 51 Fit -0.034866 52 Fit -0.029226 53 Fit -0.027150 54 Fit -0.033280 55 Fit -0.040408 56 Fit -0.039615 57 Fit -0.037378 58 Fit -0.035282 59 Fit -0.032977 60 Fit -0.028766 61 Fit -0.021744 62 Fit -0.015177 63 Fit -0.015077 64 Fit -0.021706 65 Fit -0.030703 66 Fit -0.037645 67 Fit -0.040928 68 Fit -0.038985 69 Fit -0.035622 70 Fit -0.032482 71 Fit -0.030548 72 Fit -0.029568 73 Fit -0.028185 74 Fit -0.024915 75 Fit -0.003806 76 Fit -0.014596 77 Fit -0.025819 78 Fit -0.034737 79 Fit -0.039833 80 Fit -0.040347 81 Fit -0.037307 82 Fit -0.032771 83 Fit -0.028012 84 Fit -0.024211 85 Fit -0.022166 86 Fit -0.021842 87 Fit -0.022138 88 Fit -0.021599 89 Fit -0.007140 90 Fit -0.020289 91 Fit -0.030729 92 Fit -0.037638 93 Fit -0.040736 94 Fit -0.038913 95 Fit -0.034588 96 Fit -0.028541 97 Fit -0.021891 98 Fit -0.015835 99 Fit -0.011590 100 Fit -0.010061 101 Fit -0.011071 102 Fit -0.012829 103 Fit -0.012902 104 Fit -0.009028 105 Fit -0.022830 106 Fit -0.032731 107 Fit -0.038602 108 Fit -0.040513 109 Fit -0.036768 110 Fit -0.031426 111 Fit -0.024161 112 Fit -0.015823 113 Fit -0.007378 114 Fit -0.013062 115 Fit -0.025697 116 Fit -0.034207 117 Fit -0.038708 118 Fit -0.039412 119 Fit -0.033928 120 Fit -0.027432 121 Fit -0.018624 122 Fit -0.008167 123 Fit -0.012545 124 Fit -0.025232 125 Fit -0.033467 126 Fit -0.037459 127 Fit -0.037466 128 Fit -0.030295 129 Fit -0.022739 130 Fit -0.012359 131 Fit -0.009755 132 Fit -0.022813 133 Fit -0.031134 134 Fit -0.034952 135 Fit -0.034534 136 Fit -0.025693 137 Fit -0.017200 138 Fit -0.005239 139 Fit -0.017950 140 Fit -0.026844 141 Fit -0.030909 142 Fit -0.030401 143 Fit -0.019947 144 Fit -0.010233 145 Fit -0.007941 146 Fit -0.019232 147 Fit -0.024811 148 Fit -0.024931 149 Fit -0.012973 150 Fit -0.002690 151 Fit -0.009275 152 Fit -0.016598 153 Fit -0.017729 154 Fit -0.004885 155 Fit -0.004816 156 Fit -0.008809 157 Fit 0.003961 158 Fit 0.002267 159 Fit 0.013136 160 Fit -0.002116 161 Fit -0.005263 162 Fit -0.006205 163 Fit -0.003237 164 Fit -0.005021 165 Fit -0.008298 166 Fit -0.008714 167 Fit -0.005339 168 Fit 0.001331 169 Fit 0.010039 170 Fit -0.010093 171 Fit -0.009220 172 Fit -0.004309 173 Fit 0.003475 174 Fit 0.012380 175 Fit 0.020590 176 Fit -0.011408 177 Fit -0.007395 178 Fit 0.000595 179 Fit -0.011284 180 Fit 0.004095 181 Fit 0.001132 182 Fit -0.003114 183 Fit -0.003321 184 Fit -0.006362 185 Fit -0.007715 186 Fit -0.011245 187 Fit -0.010953 188 Fit -0.002294 189 Fit -0.001773 190 Fit -0.003428 191 Fit -0.003652 192 Fit -0.004988 193 Fit -0.003764 194 Fit -0.005109 195 Fit -0.005757 196 Fit -0.004732 197 Fit -0.005571 198 Fit -0.007332 199 Fit -0.005137 200 Fit -0.007943 201 Fit -0.010832 202 Fit -0.012309 203 Fit -0.005583 204 Fit -0.001349 205 Fit -0.003512 206 Fit -0.010395 207 Fit -0.005857 208 Fit -0.004255 209 Fit -0.004129 210 Fit -0.002189 211 Fit -0.008113 212 Fit -0.014113 213 Fit -0.010850 214 Fit -0.007673 215 Fit -0.011790 216 Fit -0.012584 217 Fit -0.010912 218 Fit -0.007014 219 Fit -0.002150 220 Fit -0.007377 221 Fit -0.010347 222 Fit -0.010678 223 Fit -0.008442 224 Fit -0.008722 225 Fit -0.007862 226 Fit -0.004710 227 Fit -0.011720 228 Fit -0.008675 229 Fit -0.011894 230 Fit -0.011279 231 Fit -0.004561 232 Fit -0.008942 233 Fit -0.009639 234 Fit -0.006549 235 Fit -0.000147 236 Fit -0.007801 237 Fit -0.007924 238 Fit -0.004151 239 Fit -0.005946 240 Fit -0.005615 241 Fit -0.000614 242 Fit -0.027472 243 Fit -0.023546 244 Fit -0.026766 245 Fit -0.028716 246 Fit -0.029925 247 Fit -0.027095 248 Fit -0.022398 249 Fit -0.018547 250 Fit -0.022636 251 Fit -0.025007 252 Fit -0.025909 253 Fit -0.026148 254 Fit -0.027341 255 Fit -0.030129 256 Fit -0.030498 257 Fit -0.025764 258 Fit -0.018217 259 Fit -0.013178 260 Fit -0.014083 261 Fit -0.017824 262 Fit -0.021063 263 Fit -0.022534 264 Fit -0.022434 265 Fit -0.021055 266 Fit -0.029790 267 Fit -0.031049 268 Fit -0.026395 269 Fit -0.017306 270 Fit -0.006731 271 Fit -0.015943 272 Fit -0.018532 273 Fit -0.019441 274 Fit -0.018418 275 Fit -0.015707 276 Fit -0.029284 277 Fit -0.031105 278 Fit -0.026924 279 Fit -0.017944 280 Fit -0.005258 281 Fit -0.009487 282 Fit -0.013427 283 Fit -0.015979 284 Fit -0.008478 285 Fit -0.030567 286 Fit -0.028958 287 Fit -0.022347 288 Fit -0.011242 289 Fit -0.026260 290 Fit -0.029320 291 Fit -0.027107 292 Fit -0.020432 293 Fit -0.009342 294 Fit -0.022614 295 Fit -0.026539 296 Fit -0.025965 297 Fit -0.021255 298 Fit -0.012452 299 Fit -0.023194 300 Fit -0.022333 301 Fit -0.017421 302 Fit -0.008609 303 Fit -0.020311 304 Fit -0.018011 305 Fit -0.011809 306 Fit -0.018269 307 Fit -0.015449 308 Fit -0.009085 309 Fit -0.017188 310 Fit -0.014481 311 Fit -0.008692 312 Fit -0.013333 313 Fit -0.016521 314 Fit -0.016578 315 Fit -0.014369 316 Fit -0.009596 317 Fit -0.014583 318 Fit -0.014359 319 Fit -0.011076 320 Fit -0.004728 321 Fit -0.006560 322 Fit 0.000148 323 Fit 0.005359 324 Fit -0.004100 325 Fit -0.011757 326 Fit -0.007216 327 Fit 0.005995 328 Fit 0.008924 329 Fit 0.001420 330 Fit -0.006607 331 Fit -0.001549 332 Fit 0.011178 333 Fit 0.004242 334 Fit -0.001874 335 Fit -0.008669 336 Fit 0.012399 337 Fit 0.005220 338 Fit 0.000039 339 Fit -0.003792 340 Fit -0.008535 341 Fit 0.020795 342 Fit 0.013157 343 Fit 0.004240 344 Fit -0.001508 345 Fit -0.003576 346 Fit -0.004304 347 Fit -0.006935 348 Fit 0.022889 349 Fit 0.027709 350 Fit 0.002322 351 Fit 0.005773 352 Fit 0.000101 353 Fit 0.010952 354 Fit 0.002807 355 Fit 0.012039 356 Fit 0.019926 357 Fit 0.027134 358 Fit -0.007238 359 Fit 0.002371 360 Fit 0.010762 361 Fit 0.018041 362 Fit 0.024789 363 Fit 0.031712 364 Fit 0.040089 365 Fit 0.000076 366 Fit 0.007579 367 Fit 0.014466 368 Fit 0.020891 369 Fit 0.027661 370 Fit -0.000756 371 Fit 0.003422 372 Fit 0.009156 373 Fit 0.014912 374 Fit 0.005903 375 Fit -0.004055 376 Fit -0.005295 377 Fit -0.013058 378 Fit -0.011984 379 Fit -0.007499 380 Fit -0.003038 381 Fit 0.010037 382 Fit -0.015095 383 Fit -0.008056 384 Fit -0.011378 385 Fit 0.024063 386 Fit 0.031903 387 Fit 0.004699 388 Fit 0.005690 389 Fit 0.008539 390 Fit 0.013334 391 Fit 0.020121 392 Fit 0.004520 393 Fit 0.005770 394 Fit 0.009430 395 Fit 0.015803 396 Fit 0.006276 397 Fit 0.010770 398 Fit 0.019183 399 Fit 0.007906 400 Fit 0.013919 401 Fit -0.004050 402 Fit -0.005966 403 Fit -0.005845 404 Fit -0.005164 405 Fit -0.006362 406 Fit -0.007456 407 Fit -0.005352 408 Fit -0.005493 409 Fit -0.005731 410 Fit -0.005577 411 Fit -0.004616 412 Fit -0.006529 413 Fit -0.006951 414 Fit -0.004991 415 Fit -0.001810 416 Fit -0.000667 417 Fit 0.003359 418 Fit -0.001603 419 Fit -0.003950 420 Fit -0.002449 421 Fit 0.000867 422 Fit 0.004055 423 Fit -0.003852 424 Fit -0.003134 425 Fit -0.000604 426 Fit 0.002232 427 Fit 0.005164 428 Fit -0.005441 429 Fit -0.007702 430 Fit -0.002163 431 Fit -0.008476 432 Fit -0.011603 433 Fit -0.010526 434 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